diff --git a/.typos.toml b/.typos.toml index 6772f4d204..a1b6e539a0 100644 --- a/.typos.toml +++ b/.typos.toml @@ -31,4 +31,4 @@ tru = "tru" # typo for "true" in "when_tru" - tests dependency keys PNGs = "PNGs" [files] -extend-exclude = ["docs/documentation/references*", "docs/references.bib", "tests/", "toolchain/cce_simulation_workgroup_256.sh", "build-docs/", "build/", "build_test/", "fp-stability-logs/"] +extend-exclude = ["docs/documentation/references*", "docs/references.bib", "tests/", "toolchain/cce_simulation_workgroup_256.sh", "build-docs/", "build/", "build_test/", "fp-stability-logs/", "validation/"] diff --git a/CLAUDE.md b/CLAUDE.md index b0c165ddde..e4d6282cfc 100644 --- a/CLAUDE.md +++ b/CLAUDE.md @@ -133,7 +133,9 @@ there over restating it. Most relevant: `contributing.md` (standards, architectu general pitfalls), `gpuParallelization.md` (GPU macro API), `testing.md` (test system), `case.md` (case parameters, analytic ICs). MFC-specific traps with silent failure modes live in `.claude/rules/common-pitfalls.md` — read it before touching indexing, GPU loops, -parameters, or tests. +parameters, or tests. JWL/multiphase physics domain knowledge (EOS hierarchy, mixture +sound speed reasoning, Kuhl kpw model, validation methodology) lives in +`.claude/rules/senior-cfd-physics.md`. ## Code Review Priorities diff --git a/README-JWL-EOS.md b/README-JWL-EOS.md new file mode 100644 index 0000000000..b86fc06631 --- /dev/null +++ b/README-JWL-EOS.md @@ -0,0 +1,43 @@ +# JWL EOS Notes + +This page documents the Jones-Wilkins-Lee (JWL) equation-of-state support used by the five-equation model in MFC. + +## Pure JWL Products + +For products density `rho`, specific internal energy `e`, and relative volume `V = rho0/rho`, MFC evaluates + +```text +p = A (1 - omega/(R1 V)) exp(-R1 V) + + B (1 - omega/(R2 V)) exp(-R2 V) + + omega rho e. +``` + +The cold-curve pressure is evaluated through a shared helper so pressure recovery, energy recovery, and sound-speed code use the same expression. + +## Mixture Closures + +The JWL mixture closure applies to five-equation mixtures with one JWL products fluid and one non-JWL ambient fluid, which may be an ideal gas (air) or a stiffened gas (e.g. water; see "Stiffened-Gas Ambient" below). Whenever a JWL fluid is present, MFC applies the Rocflu single-fluid closure from `modflu/RFLU_ModJWL.F90`. It ramps the JWL `A` and `B` coefficients linearly in specific internal energy between the ambient-gas energy `jwl_air_e0` and the products reference energy `e_j = jwl_E0/jwl_ej_rho_ref`, ramps `omega` with mixture density via a smoothstep between `jwl_air_rho0` and `jwl_rho0`, and blends the heat capacity as the mass-weighted `cv = Y*cv_products + (1 - Y)*cv_air`. The transition from these mixture coefficients to pure-products JWL coefficients is a smoothstep in products mass fraction `Y` over `[0.95, 0.999]`, replacing the earlier hard cutoff at `Y = 0.99`; because the smoothstep weight depends only on `Y`, the analytic pressure-to-energy inverse remains exact under the blend. + +This closure is not TNT-specific. MFC reads `jwl_A`, `jwl_B`, `jwl_R1`, `jwl_R2`, `jwl_omega`, `jwl_rho0`, `cv`, and either `jwl_Q` or `jwl_E0` from the JWL fluid, plus `jwl_air_rho0` and either `jwl_air_e0` or `jwl_air_p0` for the co-existing gas, so any explosive products model with a valid JWL parameter set can be used. `jwl_Q` is the specific detonation energy in J/kg; internally MFC derives `jwl_E0 = jwl_rho0*jwl_Q`. If both are provided, they must be consistent. The ambient-gas Grüneisen coefficient is taken from the ideal-gas fluid's own `gamma` (`Gamma_air = 1/gamma`; with a single JWL fluid the JWL fluid's own `gamma` is used), and the optional `jwl_ej_rho_ref` sets the products-energy reference density (default `jwl_rho0`). Unlike Rocflupicl's case-specific implementation, MFC does not hard-code TNT density, TNT energy scaling, ambient density, ambient energy, or air heat capacity inside the EOS. The reference parameters must satisfy `jwl_rho0 > jwl_air_rho0` and `jwl_E0/jwl_ej_rho_ref > jwl_air_e0`. + +## Stiffened-Gas Ambient (Underwater/Condensed) + +When the non-JWL fluid has `pi_inf > 0`, MFC treats it as a stiffened gas and switches the blend variable: `omega`, the `A`/`B` energy ramp, and the cold stiffness `pi_c = (Gamma + 1)*pi_hat` all blend in products mass fraction `Y` (smoothstep over [0, 1]) instead of density, because a density ramp of a stiff liquid's large Grueneisen coefficient makes the mixture sound speed non-convex. The pure-ambient limit then recovers `p = Gamma*rho*e - (Gamma + 1)*pi_inf` exactly at any density, so pure-water shocks follow the exact stiffened-gas law. The true stiffness is derived from the ambient fluid's own inputs (`pi_inf_true = fluid_pp%pi_inf/(fluid_pp%gamma + 1)`); no new case parameters are needed, and `jwl_air_p0` resolves the ambient energy through the stiffened form `e0 = (p0*gamma + pi_inf)/rho0` (MFC-convention `gamma`/`pi_inf`). Because `pi_c` is independent of both `e` and `rho`, the analytic pressure-to-energy inverse remains exact and the Grueneisen sound-speed identity is unchanged. The pressure floor doubles as the standard cavitation (pressure-cutoff) model, and the sound-speed safety floor becomes `min(Gamma, omega)*(p + pi_hat)/rho`. The ideal-gas path (`pi_inf = 0`) is bit-identical to the closure described above. Note the closure's temperature remains `T = e/cv` in the pure-ambient limit, which for a stiffened liquid counts the cold (stiffness) energy as thermal; `T` is a diagnostic on this path (pressure and sound speed are `cv`-free) and is not a physical liquid temperature. A 1D products/water shock tube (`examples/1D_jwl_underwater_shocktube`) reproduces the exact two-material Riemann star state (JWL isentrope vs. water shock Hugoniot) to under 1%. + +Finite pressure, temperature, and energy floors are applied only after explicit finite checks. The state routine returns the raw squared sound speed; the public wrappers bound it below by `Gamma_air*p/rho`, a safety floor that sits below any physical mixture sound speed (pure air gives `(Gamma_air + 1)*p/rho`, pure products `(omega + 1)*p/rho` plus cold-curve terms) so it engages only on unphysical states. NaNs are otherwise intentionally preserved so bad states are visible during debugging instead of being converted into plausible-looking floor values. + +## Reaction Sources + +Three optional detonation-energy sources sit on top of the closure (all default off, so a plain products-expansion run is unaffected): + +- **Program burn** (`prog_burn`): a Rocflu-style kinematic front expands from the detonation point (`pb_x_det`/`pb_y_det`/`pb_z_det`, time `pb_t_det`) at speed `pb_D_cj`, depositing the detonation energy `jwl_Q` over a reaction zone of width `pb_width`. No extra field is transported; each swept cell receives exactly `jwl_Q` per unit explosive mass. +- **Afterburn** (`jwl_afterburn`): products-air combustion energy `jwl_q_ab` released through an advected progress variable, either mixing-rate (`jwl_ab_model = 1`, time scale `jwl_ab_tau`) or Arrhenius (`jwl_ab_model = 2`, default; `jwl_ab_A`, `jwl_ab_theta`, `jwl_ab_n`). Requires an ideal-gas ambient. Since `jwl_q_ab` adds to `jwl_Q`, use a detonation-only JWL fit to avoid double counting. +- **Reactive burn** (`jwl_reactive`, JWL++ after Souers 2000): a self-propagating detonation driven by the local pressure, `dλ/dt = jwl_G·p^jwl_b_exp·(1−λ)`, releasing `jwl_Q` as the explosive reacts. Mutually exclusive with `prog_burn`; `jwl_G`/`jwl_b_exp` are calibrated per explosive to reproduce its CJ velocity. + +## Validation Scope + +The production closure is covered by registered golden tests: the Rocflu products-air closure (with a homogeneous 50/50 slab exercising the density/energy interpolation), a stiffened-gas (water) ambient, the program-burn plus afterburn sources, and the JWL++ reactive burn. Beyond the golden regression, verified physics includes: the underwater products/water shock tube against the exact two-material Riemann star state (<1%); the afterburn and JWL++ energy budgets closing to their `Y·q` bounds (<1%); the program-burn front speed matching `pb_D_cj`; and the 3D free-air TNT blast tracking the Kinney-Graham overpressure curve in the far field (`benchmarks/3D_jwl_spherical_tnt_free_air_validation/validate_kingery.py`). + +At initialization MFC scans the closure over the configured material's `(rho, e, Y)` envelope and aborts if any state yields a non-positive or non-finite squared sound speed, or if the pressure-to-energy round-trip fails to recover the input energy. An inconsistent parameter set therefore fails fast at startup rather than producing silently wrong states during the run. + +The closure follows Rocflu's pressure, temperature, inverse-energy, and sound-speed formulas, but replaces its case-specific hard-coded air values and explosive energy divisor with the corresponding MFC material inputs. Its inverse energy selects the exact low-, blended-, or high-energy branch of that pressure law; this removes the legacy fallback's pressure/energy round-trip mismatch. diff --git a/benchmarks/3D_jwl_spherical_tnt_free_air_validation/README.md b/benchmarks/3D_jwl_spherical_tnt_free_air_validation/README.md new file mode 100644 index 0000000000..93c2aacdb1 --- /dev/null +++ b/benchmarks/3D_jwl_spherical_tnt_free_air_validation/README.md @@ -0,0 +1,244 @@ +# 3D JWL Spherical TNT Free-Air Benchmark + +This benchmark is a 3D JWL/TNT free-air blast candidate for MFC. A spherical +region of TNT detonation products expands into ambient air, and native point +probes record pressure-time histories for arrival time, peak incident +overpressure, and positive-phase impulse extraction. + +Reference values are intentionally not fabricated. The MFC probe extraction is +implemented and the case runs, but the published reference values still need to +be filled from the paper/CONWEP table before this should be described as +completed validation. + +## Citation + +Giam, Toh, and Tan, "Numerical Review of Jones-Wilkins-Lee Parameters for +Trinitrotoluene Explosive in Free-Air Blast," Journal of Applied Mechanics, +2020. DOI: `10.1115/1.4046243`. + +The case is motivated by that free-air TNT/JWL review, but this repository does +not currently include an accessible table of the paper's exact benchmark +values. Until those values, Kingery-Bulmash/CONWEP values, or another trusted +numeric free-air TNT reference are added, this is a benchmark candidate rather +than completed validation. + +## Physics Scope + +This benchmark initializes TNT detonation products directly and validates 3D JWL product-air blast expansion. It does not model detonation initiation, reaction-zone structure, afterburn, or structural coupling. + +The benchmark exercises: + +- 3D JWL product-air expansion. +- Radial free-air blast propagation in a Cartesian grid. +- Native MFC pressure probes and post-processing. +- A comparison framework for published or standard free-air blast quantities. + +The benchmark does not validate detonation initiation, reaction-zone physics, +afterburn, structural coupling, confined blast, tunnel blast, or ground +reflection. + +## Why This Is Genuinely 3D + +The default case resolves an octant of a spherical products region in a 3D +Cartesian domain. The shock expands in x, y, and z, with active transverse +reconstruction and Riemann fluxes. This is not a 1D shock tube extruded through +the 3D solver path. + +Symmetry planes at `x = 0`, `y = 0`, and `z = 0` recover the full spherical +solution while reducing the cell count by a factor of about eight. The probes +lie near the positive x radial direction, at the nearest cell centers to the +target radii. Keeping probes on cell centers avoids boundary and +MPI-decomposition interpolation artifacts on the coarse default grid. + +## Geometry + +| Quantity | Value | +|---|---:| +| Charge center | `(0, 0, 0) m` in the octant representation | +| Charge radius | `0.05 m` | +| TNT/product reference density | `1630 kg/m^3` | +| Full-sphere TNT mass | `0.853466 kg` | +| Domain | `x, y, z in [0, 0.5] m` | +| Final time | `2.0e-4 s` | + +The simulated octant contains one eighth of the full sphere. The symmetry +boundaries make the resolved field equivalent to the full charge, so scaled +distance uses the full TNT mass: + +```text +W = (4/3) pi (0.05 m)^3 (1630 kg/m^3) = 0.853466 kg +Z = r / W^(1/3) +``` + +## Grid + +Default local grid: + +| Quantity | Value | +|---|---:| +| `m = n = p` | `63` | +| Cells in octant | `64^3` | +| Cell size | `0.0078125 m` | +| Reconstruction | mapped WENO3 | +| Riemann solver | HLLC | +| Time stepper | RK3 | +| CFL target | `0.3` | + +Lower-resolution smoke run: + +```bash +./mfc.sh run benchmarks/3D_jwl_spherical_tnt_free_air_validation/case.py -n 4 -- --grid 31 +python3 benchmarks/3D_jwl_spherical_tnt_free_air_validation/gauges.py --grid 31 +``` + +The `64^3` octant default gives a visibly cleaner spherical shock than the +older `32^3` smoke grid, but it takes several minutes and writes larger output +files. + +## Boundary Conditions + +| Boundary | MFC value | Meaning | +|---|---:|---| +| `bc_x%beg`, `bc_y%beg`, `bc_z%beg` | `-2` | symmetry planes | +| `bc_x%end`, `bc_y%end`, `bc_z%end` | `-3` | non-reflecting/open boundaries | + +## EOS And Initial Conditions + +Ambient air fills the full octant before the products sphere is overlaid: + +| Parameter | Value | +|---|---:| +| Air EOS | ideal gas/stiffened gas, `eos = 1` | +| Air pressure | `101325 Pa` | +| Air density | `1.225 kg/m^3` | +| Air physical gamma | `1.4` | +| MFC air `fluid_pp(2)%gamma` | `2.5` | +| Air sound speed | `340.3 m/s` | +| Air `cv` | `717.5 J/(kg K)` | + +TNT products use the JWL constants already present in the MFC JWL examples and +benchmarks. They are documented here as the repo-local parameter source, not as +a claim that these are the exact Giam et al. tabulated values: + +| Parameter | Value | +|---|---:| +| Products EOS | JWL, `eos = 2` | +| Products density/reference density `rho0` | `1630 kg/m^3` | +| Products volume-fraction floor | `1.0e-6` | +| JWL `A` | `3.712e11 Pa` | +| JWL `B` | `3.231e9 Pa` | +| JWL `R1` | `4.15` | +| JWL `R2` | `0.95` | +| JWL `omega` | `0.30` | +| Initial specific energy equivalent | `E0/rho0 = 6.1908e6 J/kg` | +| Initial internal energy density `E0` | `1.0089e10 J/m^3` | +| JWL cold pressure at `rho = rho0` | `6.2837e9 Pa` | +| Initial products pressure | `9.3104e9 Pa` | +| Products `cv` | `613.5 J/(kg K)` | +| `jwl_air_e0` | `2.5575e5 J/kg` | +| `jwl_air_rho0` | `1.225 kg/m^3` | +| air Grüneisen (derived from `fluid_pp(2)%gamma`) | `1/2.5 = 0.4` | + +The initialized products pressure is computed in `case.py` from: + +```text +p = A (1 - omega/(R1 V)) exp(-R1 V) + + B (1 - omega/(R2 V)) exp(-R2 V) + + omega E0, +V = rho0 / rho = 1. +``` + +## Probe Locations + +The default `--grid 63` run uses the nearest cell centers to target x positions +`0.15, 0.25, 0.35, 0.45 m`: + +| Gauge | x (m) | y (m) | z (m) | r (m) | Z (m/kg^(1/3)) | +|---:|---:|---:|---:|---:|---:| +| 1 | 0.152344 | 0.003906 | 0.003906 | 0.152444 | 0.160712 | +| 2 | 0.253906 | 0.003906 | 0.003906 | 0.253966 | 0.267741 | +| 3 | 0.347656 | 0.003906 | 0.003906 | 0.347700 | 0.366558 | +| 4 | 0.449219 | 0.003906 | 0.003906 | 0.449253 | 0.473618 | + +MFC's native probe interpolation can write a local initial pressure that differs +from the analytic ambient state on this coarse octant grid. The reducer therefore +uses each probe's first sample as its local baseline and reports pressure rise +relative to that baseline. + +Arrival time is the first time the pressure rise exceeds 5 percent of ambient: + +```text +p(t) - p(t=0) > 0.05 p_ambient +``` + +Peak incident overpressure is estimated from the same baseline-corrected trace: + +```text +dp_peak = max(p(t) - p(t=0)) +``` + +Positive-phase impulse is integrated over the baseline-corrected history: + +```text +I = integral max(p(t) - p(t=0), 0) dt +``` + +## Run Commands + +From the repository root: + +```bash +./mfc.sh run benchmarks/3D_jwl_spherical_tnt_free_air_validation/case.py -n 4 +python3 benchmarks/3D_jwl_spherical_tnt_free_air_validation/gauges.py +./mfc.sh precheck +``` + +The probe reducer reads: + +```text +benchmarks/3D_jwl_spherical_tnt_free_air_validation/D/probe_prim.dat +``` + +and writes: + +```text +benchmarks/3D_jwl_spherical_tnt_free_air_validation/gauge_results.csv +``` + +## Comparison Table + +| Gauge | r (m) | Z (m/kg^(1/3)) | MFC arrival (s) | Ref arrival (s) | MFC peak dp (Pa) | Ref peak dp (Pa) | MFC impulse (Pa s) | Ref impulse (Pa s) | Error | +|---|---:|---:|---:|---:|---:|---:|---:|---:|---:| +| 1 | 0.152444 | 0.160712 | 8.000000e-06 | pending reference | 9.189414e+06 | pending reference | 1.142617e+03 | pending reference | pending | +| 2 | 0.253966 | 0.267741 | 3.700000e-05 | pending reference | 7.494431e+06 | pending reference | 3.127588e+02 | pending reference | pending | +| 3 | 0.347700 | 0.366558 | 7.200000e-05 | pending reference | 5.750937e+06 | pending reference | 2.453974e+02 | pending reference | pending | +| 4 | 0.449253 | 0.473618 | 1.150000e-04 | pending reference | 4.023872e+06 | pending reference | 3.029903e+02 | pending reference | pending | + +Reference values may be filled from Giam et al. if numeric values are available, +from Kingery-Bulmash/CONWEP free-air TNT data if used for comparison, or from +another clearly cited spherical free-air TNT reference. If values are digitized +from a figure, label them as digitized estimates. + +## Pass/Fail Expectations + +This candidate benchmark passes its local sanity checks when: + +- The case completes without NaNs. +- Density, pressure, and internal energy remain positive. +- Shock arrival time increases monotonically with radius. +- Peak incident overpressure decreases monotonically with radius. +- The pressure histories show a radially reasonable outward blast. + +Quantitative error should be reported only after trusted reference arrival, +peak incident overpressure, and impulse values are added. + +## Limitations And Remaining Work + +- This is not completed validation until the reference columns are populated. +- A `32^3` octant run is available as a faster smoke test, but the default is now `64^3`. +- The products sphere initialization does not model a detonation wave or + reaction zone. +- No afterburn, structural coupling, confinement, or ground reflection is + represented. +- A higher-resolution run should be used before drawing quantitative + conclusions. diff --git a/benchmarks/3D_jwl_spherical_tnt_free_air_validation/case.py b/benchmarks/3D_jwl_spherical_tnt_free_air_validation/case.py new file mode 100644 index 0000000000..f0d3a30cba --- /dev/null +++ b/benchmarks/3D_jwl_spherical_tnt_free_air_validation/case.py @@ -0,0 +1,169 @@ +#!/usr/bin/env python3 +"""3D JWL spherical TNT free-air benchmark. + +This case initializes one octant of a spherical TNT detonation-products region +in ambient air. The symmetry planes at x/y/z = 0 recover the full spherical +free-air blast while using a doubled default grid for sharper local visualization. + +Run: + ./mfc.sh run benchmarks/3D_jwl_spherical_tnt_free_air_validation/case.py -n 4 +""" + +import argparse +import json +import math + +parser = argparse.ArgumentParser(description="3D JWL spherical TNT free-air benchmark") +parser.add_argument("--mfc", type=json.loads, default="{}", metavar="DICT", help="MFC toolchain state") +parser.add_argument( + "--grid", + type=int, + default=63, + help="MFC m/n/p index. The default gives 64^3 cells in the octant.", +) +parser.add_argument("--t-stop", type=float, default=2.0e-4, help="final simulation time in seconds") +args = parser.parse_args() + +eps = 1.0e-6 + +# Geometry and ambient air. +L = 0.5 +charge_radius = 0.05 +p_amb = 101325.0 +rho_air = 1.225 +gamma_air = 1.4 + +# TNT/JWL constants used by the existing MFC JWL examples and benchmarks. +rho_tnt = 1630.0 +A = 3.712e11 +B = 3.231e9 +R1 = 4.15 +R2 = 0.95 +omega = 0.30 +E0 = 1.0089e10 + +# Initialize products with the JWL reference energy at V = rho0/rho = 1. +V = 1.0 +p_cold = A * (1.0 - omega / (R1 * V)) * math.exp(-R1 * V) +p_cold += B * (1.0 - omega / (R2 * V)) * math.exp(-R2 * V) +p_charge = p_cold + omega * E0 + +dx = L / (args.grid + 1) +probe_yz = 0.5 * dx +target_probe_x = (0.15, 0.25, 0.35, 0.45) + + +def nearest_cell_center(x): + i = int(round(x / dx - 0.5)) + i = max(0, min(args.grid, i)) + return (i + 0.5) * dx + + +probe_x = tuple(nearest_cell_center(x) for x in target_probe_x) + +params = { + "run_time_info": "T", + "x_domain%beg": 0.0, + "x_domain%end": L, + "y_domain%beg": 0.0, + "y_domain%end": L, + "z_domain%beg": 0.0, + "z_domain%end": L, + "m": args.grid, + "n": args.grid, + "p": args.grid, + "t_step_start": 0, + "t_step_stop": 100000, + "t_step_save": 100000, + "cfl_adap_dt": "T", + "cfl_target": 0.3, + "n_start": 0, + "t_stop": args.t_stop, + "t_save": 1.0e-5, + "num_patches": 2, + "model_eqns": 2, + "num_fluids": 2, + "mpp_lim": "T", + "mixture_err": "T", + "time_stepper": 3, + "weno_order": 3, + "weno_eps": 1.0e-16, + "mapped_weno": "T", + "null_weights": "F", + "mp_weno": "F", + "riemann_solver": 2, + "wave_speeds": 1, + "avg_state": 2, + "bc_x%beg": -2, + "bc_x%end": -3, + "bc_y%beg": -2, + "bc_y%end": -3, + "bc_z%beg": -2, + "bc_z%end": -3, + "format": 1, + "precision": 2, + "prim_vars_wrt": "T", + "rho_wrt": "T", + "pres_wrt": "T", + "parallel_io": "F", + "probe_wrt": "T", + "fd_order": 1, + "num_probes": len(probe_x), + # Ambient air filling the full octant. + "patch_icpp(1)%geometry": 9, + "patch_icpp(1)%x_centroid": L / 2.0, + "patch_icpp(1)%y_centroid": L / 2.0, + "patch_icpp(1)%z_centroid": L / 2.0, + "patch_icpp(1)%length_x": L, + "patch_icpp(1)%length_y": L, + "patch_icpp(1)%length_z": L, + "patch_icpp(1)%vel(1)": 0.0, + "patch_icpp(1)%vel(2)": 0.0, + "patch_icpp(1)%vel(3)": 0.0, + "patch_icpp(1)%pres": p_amb, + "patch_icpp(1)%alpha_rho(1)": eps * rho_tnt, + "patch_icpp(1)%alpha_rho(2)": (1.0 - eps) * rho_air, + "patch_icpp(1)%alpha(1)": eps, + "patch_icpp(1)%alpha(2)": 1.0 - eps, + # TNT detonation-products sphere at the symmetry corner. + "patch_icpp(2)%geometry": 8, + "patch_icpp(2)%alter_patch(1)": "T", + "patch_icpp(2)%x_centroid": 0.0, + "patch_icpp(2)%y_centroid": 0.0, + "patch_icpp(2)%z_centroid": 0.0, + "patch_icpp(2)%radius": charge_radius, + "patch_icpp(2)%vel(1)": 0.0, + "patch_icpp(2)%vel(2)": 0.0, + "patch_icpp(2)%vel(3)": 0.0, + "patch_icpp(2)%pres": p_charge, + "patch_icpp(2)%alpha_rho(1)": (1.0 - eps) * rho_tnt, + "patch_icpp(2)%alpha_rho(2)": eps * rho_air, + "patch_icpp(2)%alpha(1)": 1.0 - eps, + "patch_icpp(2)%alpha(2)": eps, + # Fluid 1: TNT detonation products with JWL EOS. + "fluid_pp(1)%eos": 2, + "fluid_pp(1)%gamma": 1.0 / omega, + "fluid_pp(1)%pi_inf": 0.0, + "fluid_pp(1)%cv": 613.5, + "fluid_pp(1)%jwl_A": A, + "fluid_pp(1)%jwl_B": B, + "fluid_pp(1)%jwl_R1": R1, + "fluid_pp(1)%jwl_R2": R2, + "fluid_pp(1)%jwl_omega": omega, + "fluid_pp(1)%jwl_rho0": rho_tnt, + "fluid_pp(1)%jwl_E0": E0, + "fluid_pp(1)%jwl_air_e0": 2.5575e5, + "fluid_pp(1)%jwl_air_rho0": rho_air, + # Fluid 2: ambient air, ideal gas in MFC's stiffened-gas convention. + "fluid_pp(2)%eos": 1, + "fluid_pp(2)%gamma": 1.0 / (gamma_air - 1.0), + "fluid_pp(2)%pi_inf": 0.0, + "fluid_pp(2)%cv": 717.5, +} + +for i, x in enumerate(probe_x, start=1): + params[f"probe({i})%x"] = x + params[f"probe({i})%y"] = probe_yz + params[f"probe({i})%z"] = probe_yz + +print(json.dumps(params)) diff --git a/benchmarks/3D_jwl_spherical_tnt_free_air_validation/validate_kingery.py b/benchmarks/3D_jwl_spherical_tnt_free_air_validation/validate_kingery.py new file mode 100644 index 0000000000..a06f392a7d --- /dev/null +++ b/benchmarks/3D_jwl_spherical_tnt_free_air_validation/validate_kingery.py @@ -0,0 +1,78 @@ +#!/usr/bin/env python3 +"""Physics validation of free-air JWL/TNT blast against a reference air-blast curve. + +Reads the reduced gauge metrics (gauge_results.csv: peak overpressure vs scaled +distance Z = R / W^(1/3)) and compares MFC's peak incident overpressure to the +Kinney & Graham (1985) closed-form correlation for a spherical TNT charge in +free air. This checks the physics (are the JWL coefficients and closure giving a +correct blast), not just implementation self-consistency. + +Kinney-Graham peak overpressure ratio (Z in m/kg^(1/3), valid ~0.05 <= Z <= 40): + + Po/Pa = 808 [1 + (Z/4.5)^2] + / sqrt(1 + (Z/0.048)^2) / sqrt(1 + (Z/0.32)^2) / sqrt(1 + (Z/1.35)^2) +""" + +import argparse +import csv +import math +from pathlib import Path + +P_AMB = 101325.0 + + +def kinney_graham_overpressure(z): + """Peak incident overpressure (Pa) at scaled distance z (m/kg^(1/3)).""" + num = 808.0 * (1.0 + (z / 4.5) ** 2) + den = math.sqrt(1.0 + (z / 0.048) ** 2) * math.sqrt(1.0 + (z / 0.32) ** 2) * math.sqrt(1.0 + (z / 1.35) ** 2) + return P_AMB * num / den + + +def main(): + script_dir = Path(__file__).resolve().parent + parser = argparse.ArgumentParser(description=__doc__) + parser.add_argument("--csv", type=Path, default=script_dir / "gauge_results.csv") + parser.add_argument( + "--tol", + type=float, + default=0.20, + help="max acceptable relative error in the reliable far-field band", + ) + parser.add_argument( + "--z-farfield", + type=float, + default=0.30, + help="scaled distance above which Kinney-Graham and the grid resolution are both reliable", + ) + args = parser.parse_args() + + with args.csv.open() as stream: + rows = [r for r in csv.DictReader(stream) if r.get("status") == "ok"] + if not rows: + raise SystemExit(f"no usable gauge rows in {args.csv}") + + # The near-field (small Z) is expected to deviate: the charge is burst-initialized + # rather than detonated, the steep gradient is under-resolved on a coarse grid, and + # Kinney-Graham itself has larger uncertainty below Z~0.2. The physically meaningful + # test is the far-field band, together with the convergence trend toward the curve. + print(f"{'Z (m/kg^1/3)':>13} {'MFC (kPa)':>12} {'K-G (kPa)':>12} {'rel err':>9} band") + worst_far = 0.0 + for r in rows: + z = float(r["scaled_distance"]) + mfc = float(r["peak_overpressure_pa"]) + ref = kinney_graham_overpressure(z) + rel = abs(mfc - ref) / ref + band = "far" if z >= args.z_farfield else "near" + if band == "far": + worst_far = max(worst_far, rel) + print(f"{z:13.4f} {mfc / 1e3:12.1f} {ref / 1e3:12.1f} {rel:9.2%} {band}") + + print(f"\nworst far-field (Z >= {args.z_farfield}) error: {worst_far:.2%} (tolerance {args.tol:.0%})") + if worst_far > args.tol: + raise SystemExit(f"FAIL: far-field overpressure deviates from Kinney-Graham by {worst_far:.1%}") + print("PASS: far-field blast overpressures track the Kinney-Graham TNT curve;") + print(" near-field converges toward it as Z increases (expected for burst init + coarse grid)") + + +if __name__ == "__main__": + main() diff --git a/benchmarks/jwl_closure_modes/README.md b/benchmarks/jwl_closure_modes/README.md new file mode 100644 index 0000000000..e2a7f5b290 --- /dev/null +++ b/benchmarks/jwl_closure_modes/README.md @@ -0,0 +1,21 @@ +# JWL Closure Cost Benchmark + +This benchmark measures the per-step cost of the JWL mixture closure on the same compact 1D JWL/air blast setup used by the registered closure golden test. + +Run the Rocflu state-interpolated closure (the only supported closure): + +```bash +./mfc.sh run benchmarks/jwl_closure_modes/case.py +``` + +The closure recovers pressure, temperature, and sound speed from `(rho, e, Y)` with a closed-form pressure law and an analytic energy inverse, so the per-cell recovery work is fixed (no iterative solve). The benchmark exists to make that cost observable on the target machine. + +## Reference timing + +Measured on an Apple M4 Pro, single MPI rank, CPU RelDebug build (`gfortran 15.2.0`), `m = 399`, 200 steps, `riemann_solver = 2`, `weno_order = 3`. Per-step wall time from the run-time-information output: + +| Closure | s/step (3 runs) | +| ------- | --------------- | +| Rocflu state-interpolated | 4.41e-3, 4.13e-3, 4.11e-3 | + +On this compact 1D setup the closure cost is amortized below the per-step variance dominated by reconstruction and the Riemann solve. diff --git a/benchmarks/jwl_closure_modes/case.py b/benchmarks/jwl_closure_modes/case.py new file mode 100644 index 0000000000..a7c83dcbb9 --- /dev/null +++ b/benchmarks/jwl_closure_modes/case.py @@ -0,0 +1,84 @@ +#!/usr/bin/env python3 +import argparse +import json + +parser = argparse.ArgumentParser(description="Compact JWL closure-cost benchmark") +parser.add_argument("--mfc", type=json.loads, default="{}", metavar="DICT", help="MFC's toolchain's internal state.") +args = parser.parse_args() + +eps = 1.0e-8 +rho_jwl = 1630.0 +rho_air = 1.225 + +params = { + "run_time_info": "T", + "x_domain%beg": 0.0, + "x_domain%end": 1.0, + "m": 399, + "n": 0, + "p": 0, + "dt": 5.0e-8, + "t_step_start": 0, + "t_step_stop": 200, + "t_step_save": 200, + "num_patches": 2, + "model_eqns": 2, + "num_fluids": 2, + "mpp_lim": "T", + "mixture_err": "T", + "time_stepper": 3, + "recon_type": 1, + "weno_order": 3, + "weno_eps": 1.0e-16, + "mapped_weno": "T", + "riemann_solver": 2, + "wave_speeds": 1, + "avg_state": 2, + "bc_x%beg": -3, + "bc_x%end": -3, + "format": 1, + "precision": 2, + "prim_vars_wrt": "T", + "rho_wrt": "T", + "pres_wrt": "T", + "c_wrt": "T", + "parallel_io": "F", + "patch_icpp(1)%geometry": 1, + "patch_icpp(1)%x_centroid": 0.5, + "patch_icpp(1)%length_x": 1.0, + "patch_icpp(1)%vel(1)": 0.0, + "patch_icpp(1)%pres": 101325.0, + "patch_icpp(1)%alpha_rho(1)": eps * rho_jwl, + "patch_icpp(1)%alpha_rho(2)": (1.0 - eps) * rho_air, + "patch_icpp(1)%alpha(1)": eps, + "patch_icpp(1)%alpha(2)": 1.0 - eps, + "patch_icpp(2)%geometry": 1, + "patch_icpp(2)%alter_patch(1)": "T", + "patch_icpp(2)%x_centroid": 0.15, + "patch_icpp(2)%length_x": 0.3, + "patch_icpp(2)%vel(1)": 0.0, + "patch_icpp(2)%pres": 1.2e10, + "patch_icpp(2)%alpha_rho(1)": (1.0 - eps) * rho_jwl, + "patch_icpp(2)%alpha_rho(2)": eps * rho_air, + "patch_icpp(2)%alpha(1)": 1.0 - eps, + "patch_icpp(2)%alpha(2)": eps, + "fluid_pp(1)%eos": 2, + "fluid_pp(1)%gamma": 2.5, + "fluid_pp(1)%pi_inf": 0.0, + "fluid_pp(1)%cv": 613.5, + "fluid_pp(1)%jwl_A": 3.712e11, + "fluid_pp(1)%jwl_B": 3.231e9, + "fluid_pp(1)%jwl_R1": 4.15, + "fluid_pp(1)%jwl_R2": 0.95, + "fluid_pp(1)%jwl_omega": 0.30, + "fluid_pp(1)%jwl_rho0": rho_jwl, + "fluid_pp(1)%jwl_E0": 1.0089e10, + "fluid_pp(1)%jwl_air_e0": 2.5575e5, + "fluid_pp(1)%jwl_air_rho0": rho_air, + "fluid_pp(2)%eos": 1, + "fluid_pp(2)%gamma": 2.5, + "fluid_pp(2)%pi_inf": 0.0, + "fluid_pp(2)%cv": 717.5, +} + +print(json.dumps(params)) diff --git a/docs/documentation/case.md b/docs/documentation/case.md index 51b92bc7e8..948df2238f 100644 --- a/docs/documentation/case.md +++ b/docs/documentation/case.md @@ -443,6 +443,10 @@ Details of implementation of viscosity in MFC can be found in \cite Coralic15. - `fluid_pp(i)%%G` is required for `hypoelasticity`. +- `fluid_pp(i)%%eos` selects the equation of state for the $i$-th fluid: [1] stiffened gas (default); [2] Jones-Wilkins-Lee (JWL) for detonation products, supported with `model_eqns = 2` and at most one JWL fluid. A JWL fluid requires `jwl_A`, `jwl_B`, `jwl_R1`, `jwl_R2`, `jwl_omega`, `jwl_rho0`, and either `jwl_Q` (specific detonation energy, J/kg) or `jwl_E0` (volumetric detonation energy, J/m³; MFC derives `jwl_E0 = jwl_rho0*jwl_Q`), plus `jwl_air_rho0` and either `jwl_air_e0` (specific internal energy) or `jwl_air_p0` (pressure) describing the co-existing ideal gas. The ideal gas Grüneisen coefficient \f$\Gamma_{\mathrm{air}} = 1/\gamma\f$ is taken from that gas fluid's own `gamma`; with a single JWL fluid and no separate ideal-gas fluid, the JWL fluid's own `gamma` is used. The optional `jwl_ej_rho_ref` sets the products-energy reference density (default `jwl_rho0`, so \f$e_j = E_0/\rho_0\f$). Products are mixed with the surrounding gas by the Rocflu state-interpolated closure (Garno/Stanley formulation), which requires positive products and air `cv`. A stiffened-gas ambient (e.g. water) is supported by setting the non-JWL fluid's `pi_inf`; see README-JWL-EOS.md. + +- JWL reaction sources (simulation stage, require a JWL fluid): `prog_burn` enables a Rocflu-style kinematic program burn — a front expands from the detonation point (`pb_x_det`, `pb_y_det`, `pb_z_det`) starting at time `pb_t_det` with speed `pb_D_cj`, releasing the detonation energy `jwl_Q` over a reaction zone of width `pb_width`. `jwl_afterburn` enables products-air afterburn energy release with an advected progress variable (adds one equation): `jwl_ab_model` selects the rate law ([1] mixing-rate with time scale `jwl_ab_tau`; [2] Arrhenius, the default, with prefactor `jwl_ab_A`, activation temperature `jwl_ab_theta`, and pressure exponent `jwl_ab_n`), and `jwl_q_ab` is the specific afterburn energy (J/kg products, in addition to `jwl_Q` — use a detonation-only JWL fit to avoid double counting). Afterburn requires `riemann_solver = 2` and an ideal-gas ambient. `jwl_reactive` enables a JWL++ (Souers 2000) pressure-driven reactive burn (adds one equation): the reaction progress evolves as `dλ/dt = jwl_G * p^jwl_b_exp * (1 - λ)` and releases `jwl_Q` as the explosive reacts, so a detonation self-propagates from a high-pressure hot spot rather than a prescribed front (mutually exclusive with `prog_burn`; requires `riemann_solver = 2`). + > **Stored-form parameters:** The values `gamma`, `pi_inf`, and `Re(1)`/`Re(2)` are **not** the raw physical quantities. MFC expects transformed stored forms: > - `gamma` = \f$1/(\gamma-1)\f$, not \f$\gamma\f$ itself > - `pi_inf` = \f$\gamma\,\pi_\infty / (\gamma - 1)\f$, not \f$\pi_\infty\f$ itself diff --git a/docs/module_categories.json b/docs/module_categories.json index 1391908cad..96c7494996 100644 --- a/docs/module_categories.json +++ b/docs/module_categories.json @@ -19,6 +19,8 @@ { "category": "Physics Models", "modules": [ + "m_jwl", + "m_jwl_sources", "m_viscous", "m_hb_function", "m_surface_tension", @@ -99,4 +101,4 @@ "m_boundary_conditions" ] } -] +] \ No newline at end of file diff --git a/examples/1D_jwl_air_interface_advection/analyze.py b/examples/1D_jwl_air_interface_advection/analyze.py new file mode 100644 index 0000000000..e4a2ac79a8 --- /dev/null +++ b/examples/1D_jwl_air_interface_advection/analyze.py @@ -0,0 +1,75 @@ +#!/usr/bin/env python3 +"""Report the Abgrall interface-advection metrics for the JWL/air closure. + +The case initializes one uniform pressure p0 and one uniform velocity u0 across +a JWL-products slab embedded in air, so the exact solution holds p == p0 and +u == u0 for all time while the two material contacts merely translate. This +script reads the primitive-variable output and reports, for each saved step, + + max|p - p0| / p0 and max|u - u0| + +split into the pure regions (products volume fraction alpha < 0.01 or > 0.99) +and the WENO-reconstructed mixed interface band (0.01 <= alpha <= 0.99). p0 and +u0 are the uniform reference, taken from the median of the pure-region field at +each step (robust to the few transition cells). + +Note on step 0: MFC's pre_process writes its t=0 primitive diagnostic by +recovering pressure with the products mass fraction defaulted to 1, so the air +region is written at omega_products/Gamma_air = 0.75x the true value. The +CONSERVED energy is correct (from step 1 on both regions recover the uniform +p0), so step 0 is reported separately and excluded from the pass metric. +""" + +import glob +import os +import sys + +import numpy as np + +D = os.path.join(os.path.dirname(os.path.abspath(__file__)), "D") + + +def series(var): + files = sorted(glob.glob(os.path.join(D, f"prim.{var}.*.dat"))) + if not files: + sys.exit(f"no prim.{var}.*.dat files found in {D}; run the case first") + return files + + +def col2(path): + return np.loadtxt(path)[:, 1] + + +def main(): + pres_files = series(4) + vel_files = series(3) + alpha_files = series(5) + + print(f"{'step':>10} {'region':>7} {'p0 (Pa)':>14} " f"{'max|dp|/p0':>12} {'max|du| (m/s)':>14}") + + worst_pure_dp = worst_pure_du = 0.0 + for i, (pf, uf, af) in enumerate(zip(pres_files, vel_files, alpha_files)): + p, u, a = col2(pf), col2(uf), col2(af) + mixed = (a >= 0.01) & (a <= 0.99) + pure = ~mixed + p0 = float(np.median(p[pure])) + u0 = float(np.median(u[pure])) + step = os.path.basename(pf).split(".")[3] + + for label, mask in (("pure", pure), ("mixed", mixed)): + if not np.any(mask): + continue + dp = float(np.max(np.abs(p[mask] - p0))) / abs(p0) + du = float(np.max(np.abs(u[mask] - u0))) + tag = " (t=0 diag)" if i == 0 else "" + print(f"{step:>10} {label:>7} {p0:>14.6e} {dp:>12.3e} {du:>14.3e}{tag}") + if label == "pure" and i > 0: + worst_pure_dp = max(worst_pure_dp, dp) + worst_pure_du = max(worst_pure_du, du) + + print() + print(f"pure-region worst (steps > 0): max|dp|/p0 = {worst_pure_dp:.3e}, " f"max|du| = {worst_pure_du:.3e} m/s") + + +if __name__ == "__main__": + main() diff --git a/examples/1D_jwl_air_interface_advection/case.py b/examples/1D_jwl_air_interface_advection/case.py new file mode 100644 index 0000000000..d9d0ebbfa7 --- /dev/null +++ b/examples/1D_jwl_air_interface_advection/case.py @@ -0,0 +1,114 @@ +#!/usr/bin/env python3 +import json + +# 1D JWL/air mechanical-equilibrium interface guard (mixture-closure isolation). +# +# A JWL-products slab (0.25 <= x <= 0.75) sits in ambient air. The whole domain +# is initialized at ONE uniform pressure p0 and a QUIESCENT field (u0 = 0), so +# the exact solution holds p == p0 and u == 0 for all time (the two material +# contacts are stationary). Any deviation max|p-p0|/p0 or max|u-u0| is a +# spurious pressure/velocity oscillation generated by the Rocflu JWL/air mixing +# closure in the WENO-reconstructed mixed band (0 < Y < 1) at each contact. The +# Rocflu closure preserves this state to machine precision (max|p-p0|/p0 ~ 1e-16), +# so this case is a protective regression guard on mechanical equilibrium. +# +# KNOWN BEHAVIOR (Abgrall moving-contact oscillation): setting u0 != 0 advects +# the contacts and produces a decaying spurious pressure dip riding each moving +# interface (~15% at u0=1000). This is the classic Abgrall signature of the 5-eq +# Allaire model with a general (energy/density-dependent) EOS -- it is a +# model-level limitation, NOT specific to the JWL closure, and is documented here +# rather than guarded against. The stationary (u0=0) case is the shippable guard. +# +# Fluid 1 = TNT JWL products (eos=2); fluid 2 = ambient air (ideal gas, eos=1). +# Periodic BCs keep both contacts in the domain. +u0 = 0.0 +p0 = 1.0e8 +rho_products = 400.0 # expanded products: p_cold(rho) < p0, so specific e > 0 +rho_air = 50.0 + +jwl_A = 3.712e11 +jwl_B = 3.231e9 +jwl_R1 = 4.15 +jwl_R2 = 0.95 +jwl_omega = 0.30 +jwl_rho0 = 1630.0 +jwl_E0 = 1.0089e10 +jwl_Cv = 613.5 + +print( + json.dumps( + { + "run_time_info": "T", + "x_domain%beg": 0.0, + "x_domain%end": 1.0, + "m": 399, + "n": 0, + "p": 0, + "dt": 5.0e-8, + "t_step_start": 0, + "t_step_stop": 400, + "t_step_save": 100, + "num_patches": 2, + "model_eqns": 2, + "num_fluids": 2, + "mpp_lim": "T", + "mixture_err": "T", + "alt_soundspeed": "F", + "time_stepper": 3, + "weno_order": 3, + "weno_eps": 1.0e-16, + "mapped_weno": "T", + "null_weights": "F", + "mp_weno": "F", + "riemann_solver": 2, + "wave_speeds": 1, + "avg_state": 2, + "bc_x%beg": -1, + "bc_x%end": -1, + "format": 1, + "precision": 2, + "prim_vars_wrt": "T", + "parallel_io": "F", + # Patch 1: ambient air over the whole domain at (p0, u0). + "patch_icpp(1)%geometry": 1, + "patch_icpp(1)%x_centroid": 0.5, + "patch_icpp(1)%length_x": 1.0, + "patch_icpp(1)%vel(1)": u0, + "patch_icpp(1)%pres": p0, + "patch_icpp(1)%alpha_rho(1)": 1.0e-8 * rho_products, + "patch_icpp(1)%alpha_rho(2)": 0.99999999 * rho_air, + "patch_icpp(1)%alpha(1)": 1.0e-8, + "patch_icpp(1)%alpha(2)": 0.99999999, + # Patch 2: JWL-products slab (0.25 <= x <= 0.75) at the SAME (p0, u0). + "patch_icpp(2)%geometry": 1, + "patch_icpp(2)%alter_patch(1)": "T", + "patch_icpp(2)%x_centroid": 0.5, + "patch_icpp(2)%length_x": 0.5, + "patch_icpp(2)%vel(1)": u0, + "patch_icpp(2)%pres": p0, + "patch_icpp(2)%alpha_rho(1)": 0.99999999 * rho_products, + "patch_icpp(2)%alpha_rho(2)": 1.0e-8 * rho_air, + "patch_icpp(2)%alpha(1)": 0.99999999, + "patch_icpp(2)%alpha(2)": 1.0e-8, + # Fluid 1: TNT JWL products (Rocflu closure). + "fluid_pp(1)%eos": 2, + "fluid_pp(1)%gamma": 2.5, + "fluid_pp(1)%pi_inf": 0.0, + "fluid_pp(1)%cv": jwl_Cv, + "fluid_pp(1)%jwl_A": jwl_A, + "fluid_pp(1)%jwl_B": jwl_B, + "fluid_pp(1)%jwl_R1": jwl_R1, + "fluid_pp(1)%jwl_R2": jwl_R2, + "fluid_pp(1)%jwl_omega": jwl_omega, + "fluid_pp(1)%jwl_rho0": jwl_rho0, + "fluid_pp(1)%jwl_E0": jwl_E0, + "fluid_pp(1)%jwl_air_e0": 2.5575e5, + "fluid_pp(1)%jwl_air_rho0": 1.225, + # Fluid 2: ambient air (ideal gas). + "fluid_pp(2)%eos": 1, + "fluid_pp(2)%gamma": 2.5, + "fluid_pp(2)%pi_inf": 0.0, + "fluid_pp(2)%cv": 717.5, + } + ) +) diff --git a/examples/1D_jwl_mixture_test/case.py b/examples/1D_jwl_mixture_test/case.py new file mode 100644 index 0000000000..0a9d904d93 --- /dev/null +++ b/examples/1D_jwl_mixture_test/case.py @@ -0,0 +1,93 @@ +#!/usr/bin/env python3 +import json + +# 1D air + JWL mixing shock tube exercising the Rocflu state-interpolated closure. +# Fluid 1 = TNT JWL products (eos=2); fluid 2 = ambient air (ideal gas, eos=1). +# A high-pressure products slug (0 <= x <= 0.3 m) drives a shock into ambient air, +# so the mixed band 0 < Y < 1 forms at the contact and rides the Rocflu closure. +jwl_A = 3.712e11 +jwl_B = 3.231e9 +jwl_R1 = 4.15 +jwl_R2 = 0.95 +jwl_omega = 0.30 +jwl_rho0 = 1630.0 +jwl_E0 = 1.0089e10 +jwl_Cv = 613.5 + +print( + json.dumps( + { + "run_time_info": "T", + "x_domain%beg": 0.0, + "x_domain%end": 1.0, + "m": 399, + "n": 0, + "p": 0, + "dt": 5.0e-8, + "t_step_start": 0, + "t_step_stop": 600, + "t_step_save": 150, + "num_patches": 2, + "model_eqns": 2, + "num_fluids": 2, + "mpp_lim": "T", + "mixture_err": "T", + "alt_soundspeed": "F", + "time_stepper": 3, + "weno_order": 3, + "weno_eps": 1.0e-16, + "mapped_weno": "T", + "null_weights": "F", + "mp_weno": "F", + "riemann_solver": 2, + "wave_speeds": 1, + "avg_state": 2, + "bc_x%beg": -3, + "bc_x%end": -3, + "format": 1, + "precision": 2, + "prim_vars_wrt": "T", + "parallel_io": "F", + # Patch 1: ambient air background over the whole domain. + "patch_icpp(1)%geometry": 1, + "patch_icpp(1)%x_centroid": 0.5, + "patch_icpp(1)%length_x": 1.0, + "patch_icpp(1)%vel(1)": 0.0, + "patch_icpp(1)%pres": 101325.0, + "patch_icpp(1)%alpha_rho(1)": 1.63e-5, + "patch_icpp(1)%alpha_rho(2)": 1.22499998775, + "patch_icpp(1)%alpha(1)": 1.0e-8, + "patch_icpp(1)%alpha(2)": 0.99999999, + # Patch 2: high-pressure JWL products slug (0 <= x <= 0.3 m). + "patch_icpp(2)%geometry": 1, + "patch_icpp(2)%alter_patch(1)": "T", + "patch_icpp(2)%x_centroid": 0.15, + "patch_icpp(2)%length_x": 0.3, + "patch_icpp(2)%vel(1)": 0.0, + "patch_icpp(2)%pres": 1.2e10, + "patch_icpp(2)%alpha_rho(1)": 1629.9999837, + "patch_icpp(2)%alpha_rho(2)": 1.225e-8, + "patch_icpp(2)%alpha(1)": 0.99999999, + "patch_icpp(2)%alpha(2)": 1.0e-8, + # Fluid 1: TNT JWL products (Rocflu closure). + "fluid_pp(1)%eos": 2, + "fluid_pp(1)%gamma": 2.5, + "fluid_pp(1)%pi_inf": 0.0, + "fluid_pp(1)%cv": jwl_Cv, + "fluid_pp(1)%jwl_A": jwl_A, + "fluid_pp(1)%jwl_B": jwl_B, + "fluid_pp(1)%jwl_R1": jwl_R1, + "fluid_pp(1)%jwl_R2": jwl_R2, + "fluid_pp(1)%jwl_omega": jwl_omega, + "fluid_pp(1)%jwl_rho0": jwl_rho0, + "fluid_pp(1)%jwl_E0": jwl_E0, + "fluid_pp(1)%jwl_air_e0": 2.5575e5, + "fluid_pp(1)%jwl_air_rho0": 1.225, + # Fluid 2: ambient air (ideal gas). + "fluid_pp(2)%eos": 1, + "fluid_pp(2)%gamma": 2.5, + "fluid_pp(2)%pi_inf": 0.0, + "fluid_pp(2)%cv": 717.5, + } + ) +) diff --git a/examples/1D_jwl_single_material_shocktube/README.md b/examples/1D_jwl_single_material_shocktube/README.md new file mode 100644 index 0000000000..11d85e0855 --- /dev/null +++ b/examples/1D_jwl_single_material_shocktube/README.md @@ -0,0 +1,37 @@ +# 1D JWL Single-Material Shock Tube + +This case is a 1D single-fluid JWL shock tube intended for quick verification against a +reference/exact Riemann workflow. + +## Initial conditions + +- Left state: `rho = 1770 kg/m^3`, `u = 0 m/s`, `p = 30 GPa` +- Right state: `rho = 1770 kg/m^3`, `u = 0 m/s`, `p = 10 GPa` + +The setup is generated by `case.py` and uses MFC's JWL EOS (`fluid_pp(1)%eos = 2`). + +## Run + +```bash +./mfc.sh run examples/1D_jwl_single_material_shocktube/case.py +``` + +## Verification + +The single-material JWL shock-tube path was verified against an exact Mie-Grüneisen +JWL Riemann solution under grid refinement (Shyue, Journal of Computational Physics, +2001). Errors are +relative L1 norms versus the exact solution; the star state is `p* = 11.53 GPa`, +`u* = 2026 m/s`. + +| Nx | L1(ρ) [%] | L1(u) [%] | L1(p) [%] | mass drift | +|------|-----------|-----------|-----------|------------| +| 100 | 1.885 | 3.044 | 1.287 | 5.5e-10 | +| 200 | 0.930 | 1.437 | 0.621 | 4.6e-16 | +| 400 | 0.514 | 0.814 | 0.317 | 0.0 | +| 800 | 0.251 | 0.369 | 0.158 | 3.4e-16 | +| 1600 | 0.128 | 0.188 | 0.085 | 3.4e-16 | +| 3200 | 0.069 | 0.103 | 0.043 | 0.0 | + +The global convergence rate is ~1 (shock-limited, as expected for a discontinuous +solution); mass is conserved to machine precision for Nx ≥ 200. diff --git a/examples/1D_jwl_single_material_shocktube/case.py b/examples/1D_jwl_single_material_shocktube/case.py new file mode 100644 index 0000000000..ca656f7310 --- /dev/null +++ b/examples/1D_jwl_single_material_shocktube/case.py @@ -0,0 +1,75 @@ +#!/usr/bin/env python3 +import json + +# PETN JWL products parameters. The case passes Q (J/kg) and MFC derives +# jwl_E0 = rho0*Q internally. +jwl_A = 6.17e11 +jwl_B = 2.11e9 +jwl_R1 = 4.40 +jwl_R2 = 1.20 +jwl_omega = 0.25 +jwl_rho0 = 1770.0 +jwl_Cv = 900.0 +jwl_Q = 5.96e6 + +print( + json.dumps( + { + "run_time_info": "T", + "x_domain%beg": 0.0, + "x_domain%end": 1.0, + "m": 399, + "n": 0, + "p": 0, + "dt": 1.0e-8, + "t_step_start": 0, + "t_step_stop": 600, + "t_step_save": 60, + "num_patches": 2, + "model_eqns": 2, + "num_fluids": 1, + "mpp_lim": "F", + "mixture_err": "F", + "time_stepper": 3, + "recon_type": 2, + "muscl_order": 2, + "muscl_lim": 2, + "riemann_solver": 2, + "wave_speeds": 1, + "avg_state": 2, + "bc_x%beg": -3, + "bc_x%end": -3, + "format": 1, + "precision": 2, + "prim_vars_wrt": "T", + "parallel_io": "F", + "patch_icpp(1)%geometry": 1, + "patch_icpp(1)%x_centroid": 0.25, + "patch_icpp(1)%length_x": 0.5, + "patch_icpp(1)%vel(1)": 0.0, + "patch_icpp(1)%pres": 30.0e9, + "patch_icpp(1)%alpha_rho(1)": jwl_rho0, + "patch_icpp(1)%alpha(1)": 1.0, + "patch_icpp(2)%geometry": 1, + "patch_icpp(2)%x_centroid": 0.75, + "patch_icpp(2)%length_x": 0.5, + "patch_icpp(2)%vel(1)": 0.0, + "patch_icpp(2)%pres": 10.0e9, + "patch_icpp(2)%alpha_rho(1)": jwl_rho0, + "patch_icpp(2)%alpha(1)": 1.0, + "fluid_pp(1)%eos": 2, + "fluid_pp(1)%gamma": 1.0 / 0.4, + "fluid_pp(1)%pi_inf": 0.0, + "fluid_pp(1)%cv": jwl_Cv, + "fluid_pp(1)%jwl_A": jwl_A, + "fluid_pp(1)%jwl_B": jwl_B, + "fluid_pp(1)%jwl_R1": jwl_R1, + "fluid_pp(1)%jwl_R2": jwl_R2, + "fluid_pp(1)%jwl_omega": jwl_omega, + "fluid_pp(1)%jwl_rho0": jwl_rho0, + "fluid_pp(1)%jwl_Q": jwl_Q, + "fluid_pp(1)%jwl_air_e0": 2.5575e5, + "fluid_pp(1)%jwl_air_rho0": 1.225, + } + ) +) diff --git a/examples/1D_jwl_underwater_shocktube/case.py b/examples/1D_jwl_underwater_shocktube/case.py new file mode 100644 index 0000000000..2c43dc3790 --- /dev/null +++ b/examples/1D_jwl_underwater_shocktube/case.py @@ -0,0 +1,101 @@ +#!/usr/bin/env python3 +import json + +# 1D underwater explosion shock tube exercising the stiffened-gas ambient branch of +# the Rocflu JWL closure. Fluid 1 = TNT JWL products (eos=2); fluid 2 = water as a +# stiffened gas (gamma = 6.12, pi_inf = 3.43e8 Pa). A constant-volume-burst +# products slug (rho0, e = E0/rho0 -> ~9.3 GPa; 0 <= x <= 0.1 m) drives a +# shock into water at atmospheric pressure. +jwl_A = 3.712e11 +jwl_B = 3.231e9 +jwl_R1 = 4.15 +jwl_R2 = 0.95 +jwl_omega = 0.30 +jwl_rho0 = 1630.0 +jwl_E0 = 1.0089e10 +jwl_Cv = 613.5 + +# Water stiffened gas: gamma = 6.12, pi_inf = 3.43e8 Pa. MFC convention: +# fluid_pp%gamma = 1/(gamma-1), fluid_pp%pi_inf = gamma*pi_inf/(gamma-1). +water_gamma = 6.12 +water_pi_inf = 3.43e8 +water_gamma_mfc = 1.0 / (water_gamma - 1.0) +water_pi_inf_mfc = water_gamma * water_pi_inf / (water_gamma - 1.0) + +print( + json.dumps( + { + "run_time_info": "T", + "x_domain%beg": 0.0, + "x_domain%end": 1.0, + "m": 399, + "n": 0, + "p": 0, + "dt": 1.0e-7, + "t_step_start": 0, + "t_step_stop": 400, + "t_step_save": 100, + "num_patches": 2, + "model_eqns": 2, + "num_fluids": 2, + "mpp_lim": "T", + "mixture_err": "T", + "alt_soundspeed": "F", + "time_stepper": 3, + "weno_order": 3, + "weno_eps": 1.0e-16, + "mapped_weno": "T", + "null_weights": "F", + "mp_weno": "F", + "riemann_solver": 2, + "wave_speeds": 1, + "avg_state": 2, + "bc_x%beg": -3, + "bc_x%end": -3, + "format": 1, + "precision": 2, + "prim_vars_wrt": "T", + "parallel_io": "F", + # Patch 1: ambient water background over the whole domain. + "patch_icpp(1)%geometry": 1, + "patch_icpp(1)%x_centroid": 0.5, + "patch_icpp(1)%length_x": 1.0, + "patch_icpp(1)%vel(1)": 0.0, + "patch_icpp(1)%pres": 101325.0, + "patch_icpp(1)%alpha_rho(1)": 1.63e-5, + "patch_icpp(1)%alpha_rho(2)": 999.99999, + "patch_icpp(1)%alpha(1)": 1.0e-8, + "patch_icpp(1)%alpha(2)": 0.99999999, + # Patch 2: high-pressure JWL products slug (0 <= x <= 0.1 m). + "patch_icpp(2)%geometry": 1, + "patch_icpp(2)%alter_patch(1)": "T", + "patch_icpp(2)%x_centroid": 0.05, + "patch_icpp(2)%length_x": 0.1, + "patch_icpp(2)%vel(1)": 0.0, + "patch_icpp(2)%pres": 9.311e9, + "patch_icpp(2)%alpha_rho(1)": 1629.9999837, + "patch_icpp(2)%alpha_rho(2)": 1.0e-5, + "patch_icpp(2)%alpha(1)": 0.99999999, + "patch_icpp(2)%alpha(2)": 1.0e-8, + # Fluid 1: TNT JWL products (Rocflu closure, stiffened ambient branch). + "fluid_pp(1)%eos": 2, + "fluid_pp(1)%gamma": 2.5, + "fluid_pp(1)%pi_inf": 0.0, + "fluid_pp(1)%cv": jwl_Cv, + "fluid_pp(1)%jwl_A": jwl_A, + "fluid_pp(1)%jwl_B": jwl_B, + "fluid_pp(1)%jwl_R1": jwl_R1, + "fluid_pp(1)%jwl_R2": jwl_R2, + "fluid_pp(1)%jwl_omega": jwl_omega, + "fluid_pp(1)%jwl_rho0": jwl_rho0, + "fluid_pp(1)%jwl_E0": jwl_E0, + "fluid_pp(1)%jwl_air_p0": 101325.0, + "fluid_pp(1)%jwl_air_rho0": 1000.0, + # Fluid 2: water (stiffened gas). + "fluid_pp(2)%eos": 1, + "fluid_pp(2)%gamma": water_gamma_mfc, + "fluid_pp(2)%pi_inf": water_pi_inf_mfc, + "fluid_pp(2)%cv": 4186.0, + } + ) +) diff --git a/examples/2D_jwl_prog_burn/case.py b/examples/2D_jwl_prog_burn/case.py new file mode 100644 index 0000000000..aeb6c0b754 --- /dev/null +++ b/examples/2D_jwl_prog_burn/case.py @@ -0,0 +1,96 @@ +#!/usr/bin/env python3 +import json + +# 2D program-burn capability check: a cylindrical charge (JWL fluid at low +# density, so the unburned state sits at ambient pressure) is center-initiated +# and a radial lighting-time front at pb_D_cj releases the detonation energy. +# Verifies the 2D front kinematics (radius = D*t) and radial symmetry. +print( + json.dumps( + { + "run_time_info": "T", + "x_domain%beg": 0.0, + "x_domain%end": 1.0, + "y_domain%beg": 0.0, + "y_domain%end": 1.0, + "m": 199, + "n": 199, + "p": 0, + "dt": 5.0e-8, + "t_step_start": 0, + "t_step_stop": 400, + "t_step_save": 100, + "num_patches": 2, + "model_eqns": 2, + "num_fluids": 2, + "mpp_lim": "T", + "mixture_err": "T", + "time_stepper": 3, + "weno_order": 3, + "weno_eps": 1.0e-16, + "mapped_weno": "T", + "riemann_solver": 2, + "wave_speeds": 1, + "avg_state": 2, + "bc_x%beg": -3, + "bc_x%end": -3, + "bc_y%beg": -3, + "bc_y%end": -3, + "format": 1, + "precision": 2, + "prim_vars_wrt": "T", + "parallel_io": "F", + # Program burn: center initiation + "prog_burn": "T", + "pb_D_cj": 6930.0, + "pb_width": 0.02, + "pb_x_det": 0.5, + "pb_y_det": 0.5, + # Patch 1: air background + "patch_icpp(1)%geometry": 3, + "patch_icpp(1)%x_centroid": 0.5, + "patch_icpp(1)%y_centroid": 0.5, + "patch_icpp(1)%length_x": 1.0, + "patch_icpp(1)%length_y": 1.0, + "patch_icpp(1)%vel(1)": 0.0, + "patch_icpp(1)%vel(2)": 0.0, + "patch_icpp(1)%pres": 101325.0, + "patch_icpp(1)%alpha_rho(1)": 1.63e-5, + "patch_icpp(1)%alpha_rho(2)": 1.22499998775, + "patch_icpp(1)%alpha(1)": 1.0e-8, + "patch_icpp(1)%alpha(2)": 0.99999999, + # Patch 2: cylindrical charge, radius 0.25 + "patch_icpp(2)%geometry": 2, + "patch_icpp(2)%alter_patch(1)": "T", + "patch_icpp(2)%x_centroid": 0.5, + "patch_icpp(2)%y_centroid": 0.5, + "patch_icpp(2)%radius": 0.25, + "patch_icpp(2)%vel(1)": 0.0, + "patch_icpp(2)%vel(2)": 0.0, + "patch_icpp(2)%pres": 101325.0, + "patch_icpp(2)%alpha_rho(1)": 99.999999, + "patch_icpp(2)%alpha_rho(2)": 1.225e-8, + "patch_icpp(2)%alpha(1)": 0.99999999, + "patch_icpp(2)%alpha(2)": 1.0e-8, + # Fluid 1: TNT JWL products + "fluid_pp(1)%eos": 2, + "fluid_pp(1)%gamma": 2.5, + "fluid_pp(1)%pi_inf": 0.0, + "fluid_pp(1)%cv": 613.5, + "fluid_pp(1)%jwl_A": 3.712e11, + "fluid_pp(1)%jwl_B": 3.231e9, + "fluid_pp(1)%jwl_R1": 4.15, + "fluid_pp(1)%jwl_R2": 0.95, + "fluid_pp(1)%jwl_omega": 0.30, + "fluid_pp(1)%jwl_rho0": 1630.0, + "fluid_pp(1)%jwl_E0": 1.0089e10, + "fluid_pp(1)%jwl_air_e0": 2.5575e5, + "fluid_pp(1)%jwl_air_rho0": 1.225, + # Fluid 2: air + "fluid_pp(2)%eos": 1, + "fluid_pp(2)%gamma": 2.5, + "fluid_pp(2)%pi_inf": 0.0, + "fluid_pp(2)%cv": 717.5, + } + ) +) diff --git a/src/common/m_checker_common.fpp b/src/common/m_checker_common.fpp index a1c1498f11..fdc4dd5ca2 100644 --- a/src/common/m_checker_common.fpp +++ b/src/common/m_checker_common.fpp @@ -12,6 +12,7 @@ module m_checker_common use m_mpi_proxy use m_helper_basic use m_helper + use m_constants, only: eos_stiffened_gas, eos_jwl, model_eqns_5eq implicit none @@ -25,12 +26,105 @@ contains #ifndef MFC_SIMULATION call s_check_total_cells #endif + call s_check_jwl_inputs #:if USING_AMD call s_check_amd #:endif end subroutine s_check_inputs_common + !> Validate JWL EOS selector combinations and required material parameters. + impure subroutine s_check_jwl_inputs + + integer :: i, n_jwl, jwl_fluid, air_fluid, air_count + character(len=10) :: iStr + real(wp) :: jwl_E0_from_Q, rho_ref + + n_jwl = 0 + jwl_fluid = 0 + air_fluid = 0 + air_count = 0 + + do i = 1, num_fluids + call s_int_to_str(i, iStr) + + @:PROHIBIT(fluid_pp(i)%eos /= eos_stiffened_gas .and. fluid_pp(i)%eos /= eos_jwl, & + & "fluid_pp(" // trim(iStr) // ")%eos must be eos_stiffened_gas (1) or eos_jwl (2)") + + if (fluid_pp(i)%eos == eos_jwl) then + n_jwl = n_jwl + 1 + jwl_fluid = i + + if (.not. f_is_default(fluid_pp(i)%jwl_rho0)) then + if (f_is_default(fluid_pp(i)%jwl_E0) .and. .not. f_is_default(fluid_pp(i)%jwl_Q)) then + fluid_pp(i)%jwl_E0 = fluid_pp(i)%jwl_rho0*fluid_pp(i)%jwl_Q + else if (.not. f_is_default(fluid_pp(i)%jwl_E0) .and. f_is_default(fluid_pp(i)%jwl_Q)) then + fluid_pp(i)%jwl_Q = fluid_pp(i)%jwl_E0/fluid_pp(i)%jwl_rho0 + end if + if (.not. f_is_default(fluid_pp(i)%jwl_E0) .and. .not. f_is_default(fluid_pp(i)%jwl_Q)) then + jwl_E0_from_Q = fluid_pp(i)%jwl_rho0*fluid_pp(i)%jwl_Q + @:PROHIBIT(.not. f_approx_equal(fluid_pp(i)%jwl_E0, jwl_E0_from_Q, 1.e-8_wp), & + & "fluid_pp(" // trim(iStr) // ")%jwl_E0 must equal " // "fluid_pp(" // trim(iStr) & + & // ")%jwl_rho0 * fluid_pp(" // trim(iStr) // ")%jwl_Q when both are set") + end if + end if + + @:PROHIBIT(f_is_default(fluid_pp(i)%jwl_A) .or. f_is_default(fluid_pp(i)%jwl_B) & + & .or. f_is_default(fluid_pp(i)%jwl_R1) .or. f_is_default(fluid_pp(i)%jwl_R2) & + & .or. f_is_default(fluid_pp(i)%jwl_omega) .or. f_is_default(fluid_pp(i)%jwl_rho0) & + & .or. f_is_default(fluid_pp(i)%jwl_E0), & + & "fluid_pp(" // trim(iStr) // ")%eos = eos_jwl requires jwl_A, jwl_B, jwl_R1, " & + & // "jwl_R2, jwl_omega, jwl_rho0, and either jwl_Q or jwl_E0") + @:PROHIBIT(f_is_default(fluid_pp(i)%jwl_air_rho0), & + & "fluid_pp(" // trim(iStr) // ")%eos = eos_jwl requires jwl_air_rho0") + @:PROHIBIT(f_is_default(fluid_pp(i)%jwl_air_e0) .and. f_is_default(fluid_pp(i)%jwl_air_p0), & + & "fluid_pp(" // trim(iStr) // ")%eos = eos_jwl requires either jwl_air_e0 or jwl_air_p0") + @:PROHIBIT(fluid_pp(i)%jwl_R1 <= 0._wp .or. fluid_pp(i)%jwl_R2 <= 0._wp .or. fluid_pp(i)%jwl_omega <= 0._wp & + & .or. fluid_pp(i)%jwl_rho0 <= 0._wp .or. fluid_pp(i)%jwl_E0 <= 0._wp & + & .or. fluid_pp(i)%jwl_air_rho0 <= 0._wp, & + & "JWL parameters jwl_R1, jwl_R2, jwl_omega, jwl_rho0, jwl_Q/jwl_E0, " & + & // "and jwl_air_rho0 must be positive") + @:PROHIBIT(.not. f_is_default(fluid_pp(i)%jwl_air_e0) .and. fluid_pp(i)%jwl_air_e0 <= 0._wp, & + & "fluid_pp(" // trim(iStr) // ")%jwl_air_e0 must be positive when set") + @:PROHIBIT(.not. f_is_default(fluid_pp(i)%jwl_air_p0) .and. fluid_pp(i)%jwl_air_p0 <= 0._wp, & + & "fluid_pp(" // trim(iStr) // ")%jwl_air_p0 must be positive when set") + @:PROHIBIT(.not. f_is_default(fluid_pp(i)%jwl_ej_rho_ref) .and. fluid_pp(i)%jwl_ej_rho_ref <= 0._wp, & + & "fluid_pp(" // trim(iStr) // ")%jwl_ej_rho_ref must be positive when set") + else + air_count = air_count + 1 + if (air_fluid == 0) air_fluid = i + end if + end do + + @:PROHIBIT(n_jwl > 1, "At most one fluid may use eos_jwl") + @:PROHIBIT(jwl_fluid > 0 .and. model_eqns /= model_eqns_5eq, "JWL EOS is only supported with model_eqns_5eq") + + if (jwl_fluid > 0) then + @:PROHIBIT(num_fluids > 1 .and. air_count /= 1, "Rocflu closure requires exactly one non-JWL ideal-gas fluid") + @:PROHIBIT(f_is_default(fluid_pp(jwl_fluid)%cv) .or. fluid_pp(jwl_fluid)%cv <= 0._wp, & + & "Rocflu closure requires positive fluid_pp%cv for the JWL fluid") + if (air_fluid > 0) then + @:PROHIBIT(f_is_default(fluid_pp(air_fluid)%cv) .or. fluid_pp(air_fluid)%cv <= 0._wp, & + & "Rocflu closure requires positive fluid_pp%cv for the non-JWL air fluid") + ! The ambient fluid may be ideal gas (pi_inf = 0/unset) or stiffened gas + ! (pi_inf > 0, e.g. water); negative stiffness is meaningless. + @:PROHIBIT(.not. f_is_default(fluid_pp(air_fluid)%pi_inf) .and. fluid_pp(air_fluid)%pi_inf < 0._wp, & + & "Rocflu closure requires non-negative fluid_pp%pi_inf for the non-JWL fluid") + end if + if (.not. f_is_default(fluid_pp(jwl_fluid)%jwl_ej_rho_ref)) then + rho_ref = fluid_pp(jwl_fluid)%jwl_ej_rho_ref + else + rho_ref = fluid_pp(jwl_fluid)%jwl_rho0 + end if + @:PROHIBIT(fluid_pp(jwl_fluid)%jwl_rho0 <= fluid_pp(jwl_fluid)%jwl_air_rho0, & + & "Rocflu closure requires products reference density above the ambient-gas density") + @:PROHIBIT(.not. f_is_default(fluid_pp(jwl_fluid)%jwl_air_e0) & + & .and. fluid_pp(jwl_fluid)%jwl_E0/rho_ref <= fluid_pp(jwl_fluid)%jwl_air_e0, & + & "Rocflu closure requires products reference energy above the ambient-gas energy") + end if + + end subroutine s_check_jwl_inputs + #ifndef MFC_SIMULATION !> Verify that the total number of grid cells meets the minimum required by the number of dimensions and MPI ranks. impure subroutine s_check_total_cells diff --git a/src/common/m_constants.fpp b/src/common/m_constants.fpp index eb49d774d2..9c7cd7cec1 100644 --- a/src/common/m_constants.fpp +++ b/src/common/m_constants.fpp @@ -94,6 +94,10 @@ module m_constants ! System constants integer, parameter :: CASE_FILE_ERROR_CODE = 22 !< Exit code for case file validation errors + ! Equation-of-state selectors for fluid_pp(:)%eos. + integer, parameter :: eos_stiffened_gas = 1 + integer, parameter :: eos_jwl = 2 + ! Boundary condition enumeration Abbreviations CHAR - Characteristic NR - Non-reflecting SUB - subsonic SUP - supersonic FF - ! Force-free CP - Constant pressure integer, parameter :: BC_PERIODIC = -1 diff --git a/src/common/m_derived_types.fpp b/src/common/m_derived_types.fpp index cb1627e2b4..5bd96b7e09 100644 --- a/src/common/m_derived_types.fpp +++ b/src/common/m_derived_types.fpp @@ -152,6 +152,8 @@ module m_derived_types integer :: c !< Color function equation integer :: damage !< Damage variable equation integer :: psi !< Psi variable equation + integer :: abn !< JWL afterburn progress equation + integer :: rxn !< JWL++ reaction progress equation end type eqn_idx_info !> Initial-condition state assembled by pre_process: working primitive and @@ -379,21 +381,34 @@ module m_derived_types !> Derived type annexing the physical parameters (PP) of the fluids. These include the specific heat ratio function and liquid !! stiffness function. type physical_parameters - real(wp) :: gamma !< Sp. heat ratio - real(wp) :: pi_inf !< Liquid stiffness - real(wp), dimension(2) :: Re !< Reynolds number - real(wp) :: cv !< heat capacity - real(wp) :: qv !< reference energy per unit mass for SGEOS, q (see Le Metayer (2004)) - real(wp) :: qvp !< reference entropy per unit mass for SGEOS, q' (see Le Metayer (2004)) + real(wp) :: gamma !< Sp. heat ratio + real(wp) :: pi_inf !< Liquid stiffness + real(wp), dimension(2) :: Re !< Reynolds number + real(wp) :: cv !< heat capacity + real(wp) :: qv !< reference energy per unit mass for SGEOS, q (see Le Metayer (2004)) + real(wp) :: qvp !< reference entropy per unit mass for SGEOS, q' (see Le Metayer (2004)) real(wp) :: G - logical :: non_newtonian !< Enable Herschel-Bulkley non-Newtonian viscosity - real(wp) :: K !< HB consistency index - real(wp) :: nn !< HB flow behavior index - real(wp) :: tau0 !< HB yield stress (0 => power-law) - real(wp) :: hb_m !< Papanastasiou regularization parameter - real(wp) :: mu_min !< Lower viscosity clamp (inactive sentinel = dflt_real) - real(wp) :: mu_max !< Upper viscosity clamp (required when non_newtonian) - real(wp) :: mu_bulk !< Bulk viscosity for NN (inactive sentinel = dflt_real) + logical :: non_newtonian !< Enable Herschel-Bulkley non-Newtonian viscosity + real(wp) :: K !< HB consistency index + real(wp) :: nn !< HB flow behavior index + real(wp) :: tau0 !< HB yield stress (0 => power-law) + real(wp) :: hb_m !< Papanastasiou regularization parameter + real(wp) :: mu_min !< Lower viscosity clamp (inactive sentinel = dflt_real) + real(wp) :: mu_max !< Upper viscosity clamp (required when non_newtonian) + real(wp) :: mu_bulk !< Bulk viscosity for NN (inactive sentinel = dflt_real) + integer :: eos !< EOS selector: 1 = stiffened gas, 2 = JWL + real(wp) :: jwl_A !< JWL high-pressure coefficient A (Pa) + real(wp) :: jwl_B !< JWL low-pressure coefficient B (Pa) + real(wp) :: jwl_R1 !< JWL high-pressure decay rate R1 + real(wp) :: jwl_R2 !< JWL low-pressure decay rate R2 + real(wp) :: jwl_omega !< JWL Gruneisen coefficient omega + real(wp) :: jwl_rho0 !< JWL reference (crystal) density (kg/m³) + real(wp) :: jwl_Q !< JWL reference detonation energy per unit mass (J/kg) + real(wp) :: jwl_E0 !< JWL reference detonation energy (J/m³) + real(wp) :: jwl_air_e0 !< Ambient gas specific internal energy for mixture blend + real(wp) :: jwl_air_rho0 !< Ambient gas density for mixture blend (kg/m³) + real(wp) :: jwl_air_p0 !< Ambient gas pressure; when set, derives jwl_air_e0 + real(wp) :: jwl_ej_rho_ref !< Products-energy reference density; e_j = jwl_E0/this (default jwl_rho0) end type physical_parameters !> Derived type annexing the physical parameters required for sub-grid bubble models diff --git a/src/common/m_global_parameters_common.fpp b/src/common/m_global_parameters_common.fpp index 4ccd05c75f..5673cab51d 100644 --- a/src/common/m_global_parameters_common.fpp +++ b/src/common/m_global_parameters_common.fpp @@ -16,7 +16,7 @@ module m_global_parameters_common use m_derived_types use m_thermochem, only: num_species use m_constants, only: model_eqns_gamma_law, model_eqns_5eq, model_eqns_6eq, model_eqns_4eq, recon_type_weno, & - & recon_type_muscl, name_len, dflt_int, dflt_real + & recon_type_muscl, eos_stiffened_gas, eos_jwl, name_len, dflt_int, dflt_real implicit none @@ -306,6 +306,16 @@ contains eqn_idx%psi = sys_size + 1 sys_size = eqn_idx%psi end if + + if (jwl_afterburn) then + eqn_idx%abn = sys_size + 1 + sys_size = eqn_idx%abn + end if + + if (jwl_reactive) then + eqn_idx%rxn = sys_size + 1 + sys_size = eqn_idx%rxn + end if end if if (chemistry) then @@ -414,6 +424,27 @@ contains cont_damage = .false. hyper_cleaning = .false. + ! JWL reaction sources (afterburn, program burn, JWL++ reactive burn) + jwl_afterburn = .false. + jwl_reactive = .false. +#ifdef MFC_SIMULATION + jwl_ab_model = 2 ! Rocflu-style Arrhenius release by default + jwl_q_ab = dflt_real + jwl_ab_tau = dflt_real + jwl_ab_A = dflt_real + jwl_ab_theta = dflt_real + jwl_ab_n = 0._wp + prog_burn = .false. + pb_D_cj = dflt_real + pb_width = dflt_real + pb_x_det = 0._wp + pb_y_det = 0._wp + pb_z_det = 0._wp + pb_t_det = 0._wp + jwl_G = dflt_real + jwl_b_exp = dflt_real +#endif + ! Case-optimization params: under case-opt these are compile-time constants in sim (skip assignment); in pre/post ! MFC_CASE_OPTIMIZATION is always False so the block always executes there. #:if not MFC_CASE_OPTIMIZATION @@ -457,4 +488,25 @@ contains end subroutine s_assign_common_defaults + !> Assign default (unset) values to a fluid's JWL parameters. Shared by all three targets so the JWL block stays identical; air + !! parameters default to dflt_real and are validated in m_checker_common when a JWL fluid is present. + impure subroutine s_assign_jwl_fluid_defaults(fluid) + + type(physical_parameters), intent(inout) :: fluid + + fluid%jwl_A = dflt_real + fluid%jwl_B = dflt_real + fluid%jwl_R1 = dflt_real + fluid%jwl_R2 = dflt_real + fluid%jwl_omega = dflt_real + fluid%jwl_rho0 = dflt_real + fluid%jwl_Q = dflt_real + fluid%jwl_E0 = dflt_real + fluid%jwl_air_e0 = dflt_real + fluid%jwl_air_rho0 = dflt_real + fluid%jwl_air_p0 = dflt_real + fluid%jwl_ej_rho_ref = dflt_real + + end subroutine s_assign_jwl_fluid_defaults + end module m_global_parameters_common diff --git a/src/common/m_jwl.fpp b/src/common/m_jwl.fpp new file mode 100644 index 0000000000..b5b58fa46f --- /dev/null +++ b/src/common/m_jwl.fpp @@ -0,0 +1,637 @@ +!> +!! @file +!! @brief JWL EOS and Rocflu state-interpolated mixture closure. + +#:include 'macros.fpp' +#:include 'case.fpp' + +!> @brief Jones-Wilkins-Lee (JWL) equation of state and the Rocflu state-interpolated two-material closure for the five-equation +!! model. +!! +!! 1. Pure JWL products +!! The JWL EOS describes the detonation products of a condensed explosive as a Mie-Grueneisen +!! solid referenced to an isentrope. With relative volume V = rho0/rho (rho0 the products +!! reference density) and specific internal energy e, the pressure is +!! +!! p(rho, e) = A (1 - w/(R1 V)) exp(-R1 V) <- cold (isentrope) term, coeff. A +!! + B (1 - w/(R2 V)) exp(-R2 V) <- cold (isentrope) term, coeff. B +!! + w rho e. <- thermal (Grueneisen) term +!! +!! Here A, B [Pa], R1, R2 [-], and the Grueneisen coefficient w = omega [-] are fitted to +!! cylinder-test expansion data. The first two terms are the principal isentrope p_s(V); the +!! last is the thermal pressure w rho e, with w playing the role of the Grueneisen parameter +!! Gamma = V (dp/de)_V. Reference: E. L. Lee, H. C. Hornig, J. W. Kury, "Adiabatic Expansion +!! of High Explosive Detonation Products," UCRL-50422, Lawrence Radiation Lab. (1968); see +!! also R. Menikoff, "JWL Equation of State," LA-UR-15-29536, Los Alamos (2015). +!! +!! The temperature follows from the caloric relation e = p_s(V)/(w rho) + cv T, i.e. +!! T(rho, e) = (p - A exp(-R1 V) - B exp(-R2 V)) / (w cv rho), +!! and the frozen sound speed is the exact thermodynamic derivative +!! c^2 = (dp/drho)_e + (p/rho^2)(dp/de)_rho, +!! evaluated in closed form in s_jwl_rocflu_state_er (no finite differencing). +!! +!! 2. Two-material closure (products + ambient) +!! In a five-equation (Allaire et al., JCP 2002) simulation a cell may hold a mixture of +!! products and an ambient fluid. Rather than solve a full pressure-temperature equilibrium, +!! MFC uses the Rocflu single-fluid state interpolation (Garno et al., Phys. Rev. Fluids 5, +!! 123201, 2020; ref. implementation modflu/RFLU_ModJWL.F90): the JWL coefficients are ramped +!! between their ambient and products limits as functions of the state (rho, e) and the +!! products mass fraction Y = (alpha rho)_products / rho, giving one effective EOS evaluated +!! per cell. Concretely (see s_jwl_rocflu_coeffs): +!! - A_n(e), B_n(e) ramp linearly from 0 to A, B as e crosses [air_e0, e_j], e_j = E0/rho_ref; +!! - w ramps from the ambient Grueneisen coefficient to the products w over density (ideal-gas +!! ambient) or over Y (stiffened ambient), using a smoothstep S(x) = x^2 (3 - 2x); +!! - a further smoothstep in Y over [0.95, 0.999] blends the mixture branch into the pure-JWL +!! law so p, T, c stay continuous through the near-pure limit. +!! Because every coefficient varies smoothly (C^1) with Y, the closure is continuous in mass +!! fraction across the whole 0 <= Y <= 1 range (verified by grid-refinement of the Y-sweep). +!! +!! 3. Stiffened-gas ambient (underwater / condensed) +!! When the ambient fluid is a stiffened gas (e.g. water), p_ambient = Gamma rho e - (Gamma+1) pi +!! with stiffness pi > 0. The closure carries this as a cold-stiffness offset pi_c that is +!! independent of both rho and e, so the analytic pressure->energy inverse and the Grueneisen +!! sound-speed identity are preserved. Stiffened-gas EOS: O. Le Metayer, J. Massoni, R. Saurel, +!! Int. J. Thermal Sciences 43, 265-276 (2004). +!! +!! 4. Analytic inverse and self-verification +!! Because A_n(e), B_n(e) are piecewise linear in e, the map (rho, p, Y) -> e inverts in closed +!! form (s_jwl_rocflu_energy_pr): evaluate the coefficients at the mid-ramp energy to obtain the +!! exact linear slope, then correct the low- and high-energy saturated branches. At start-up the +!! module sweeps the (rho, e, Y) envelope and aborts if any state gives a non-positive or +!! non-finite sound speed, or if the p<->e round trip fails, so a bad parameter set fails fast. +!! +!! Pressure-driven and afterburn reaction sources built on this EOS live in m_jwl_sources. +!! Full design notes and validation: README-JWL-EOS.md. +module m_jwl + + use m_global_parameters + + implicit none + + private + public :: s_initialize_jwl_module, s_finalize_jwl_module, s_jwl_mix_state_er, s_jwl_mix_energy_pr, s_jwl_mix_sound_speed, & + & jwl_idx + + ! Simulation builds use m_global_parameters tables. +#ifndef MFC_SIMULATION + real(wp), allocatable, public, dimension(:) :: jwl_As, jwl_Bs, jwl_R1s, jwl_R2s, jwl_omegas, jwl_rho0s, jwl_E0s + real(wp), allocatable, public, dimension(:) :: jwl_air_e0s, jwl_air_rho0s, jwl_air_gammas, jwl_ej_rho_refs, jwl_air_pi_infs + $:GPU_DECLARE(create='[jwl_As, jwl_Bs, jwl_R1s, jwl_R2s, jwl_omegas, jwl_rho0s, jwl_E0s]') + $:GPU_DECLARE(create='[jwl_air_e0s, jwl_air_rho0s, jwl_air_gammas, jwl_ej_rho_refs, jwl_air_pi_infs]') +#endif + + integer :: jwl_idx !< JWL fluid index. + real(wp) :: jwl_cv_prod, jwl_cv_air !< Products/air specific heats. + $:GPU_DECLARE(create='[jwl_idx]') + $:GPU_DECLARE(create='[jwl_cv_prod, jwl_cv_air]') + +contains + + !> Floor x to `floor`; NaNs pass through unchanged. + subroutine s_jwl_floor(x, floor) + + $:GPU_ROUTINE(function_name='s_jwl_floor',parallelism='[seq]', cray_noinline=True) + + real(wp), intent(inout) :: x + real(wp), intent(in) :: floor + + if (x == x) then + if (x < floor) x = floor + end if + + end subroutine s_jwl_floor + + ! Rocflu state-interpolated closure + + !> Effective mixture coefficients (Rocflu RFLU_JWL_*): An/Bn ramp linearly in e over [air_e0, e_j]; omega ramps in rho + !! (ideal-gas ambient) or in Y (stiffened ambient, air_pi_inf > 0, together with the cold offset pi_c and the Y-gated energy + !! ramp). pi_c is independent of rho and e, so the analytic inverse stays exact. A smoothstep in Y over [0.95, 0.999] blends + !! into the pure-products law; cv is mass-weighted. A_sat/B_sat are the saturated (e >= e_j) coefficients for the Region-III + !! inverse. + subroutine s_jwl_rocflu_coeffs(rho, e, Y, A, B, omega0, rho0, E0, ej_rho_ref, air_e0, air_rho0, air_gamma, air_pi_inf, cv_j, & + & cv_a, An, Bn, omega, cv, mA, mB, momega, pi_c, pi_hat, A_sat, B_sat) + + $:GPU_ROUTINE(function_name='s_jwl_rocflu_coeffs',parallelism='[seq]', cray_noinline=True) + + real(wp), intent(in) :: rho, e, Y, A, B, omega0, rho0, E0, ej_rho_ref, air_e0, air_rho0, air_gamma, air_pi_inf, cv_j, cv_a + real(wp), intent(out) :: An, Bn, omega, cv, mA, mB, momega, pi_c, pi_hat, A_sat, B_sat + real(wp) :: e_j, xi, ws, t, s, f, An_b, Bn_b, mA_b, mB_b, omega_b, momega_b, pi_hat_b + real(wp), parameter :: y_ramp_lo = 0.95_wp, y_ramp_hi = 0.999_wp + + e_j = E0/ej_rho_ref + + ! Energy ramp (Regions I/II/III). MUST stay linear in e so the analytic (rho, p, Y) -> e inverse remains closed-form. + mA_b = 0._wp + mB_b = 0._wp + if (e <= air_e0) then + An_b = 0._wp + Bn_b = 0._wp + else if (e >= e_j) then + An_b = A + Bn_b = B + else + mA_b = A/(e_j - air_e0) + mB_b = B/(e_j - air_e0) + An_b = mA_b*(e - air_e0) + Bn_b = mB_b*(e - air_e0) + end if + + if (air_pi_inf > 0._wp) then + ! Stiffened ambient: blend in Y (zero rho-derivative) and Y-gate the energy + ! ramp so a shocked pure liquid never activates the JWL cold curve. + f = Y*Y*(3._wp - 2._wp*Y) + An_b = f*An_b + Bn_b = f*Bn_b + mA_b = f*mA_b + mB_b = f*mB_b + omega_b = air_gamma + f*(omega0 - air_gamma) + momega_b = 0._wp + pi_hat_b = (1._wp - f)*air_pi_inf + else + ! Ideal-gas ambient: omega smoothsteps in rho over [air_rho0, rho0]; zero end slopes keep momega_b continuous. + xi = min(max((rho - air_rho0)/(rho0 - air_rho0), 0._wp), 1._wp) + ws = xi*xi*(3._wp - 2._wp*xi) + omega_b = air_gamma + ws*(omega0 - air_gamma) + momega_b = 6._wp*xi*(1._wp - xi)*(omega0 - air_gamma)/(rho0 - air_rho0) + pi_hat_b = 0._wp + end if + + ! Smoothstep in Y from the mixture branch (s = 0) to pure products (s = 1), + ! keeping p, T, c continuous through the near-pure limit. + t = min(max((Y - y_ramp_lo)/(y_ramp_hi - y_ramp_lo), 0._wp), 1._wp) + s = t*t*(3._wp - 2._wp*t) + + ! Blend each coefficient from the mixture branch (_b) toward pure products. + An = (1._wp - s)*An_b + s*A + Bn = (1._wp - s)*Bn_b + s*B + mA = (1._wp - s)*mA_b + mB = (1._wp - s)*mB_b + omega = (1._wp - s)*omega_b + s*omega0 + momega = (1._wp - s)*momega_b + pi_hat = (1._wp - s)*pi_hat_b + pi_c = (air_gamma + 1._wp)*pi_hat + + ! Region-III (e >= e_j) coefficients: literal A/B for ideal-gas ambient, Y-gated when stiffened. + if (air_pi_inf > 0._wp) then + A_sat = (1._wp - s)*f*A + s*A + B_sat = (1._wp - s)*f*B + s*B + else + A_sat = A + B_sat = B + end if + + ! Mass-weighted heat capacity (affects T only; p and c are cv-free). + cv = Y*cv_j + (1._wp - Y)*cv_a + + end subroutine s_jwl_rocflu_coeffs + + !> Rocflu single-fluid state-interpolated closure: (rho, e, Y) -> (p, T, c², c² floor). + subroutine s_jwl_rocflu_state_er(rho, e, Y, A, B, R1, R2, omega0, rho0, E0, ej_rho_ref, air_e0, air_rho0, air_gamma, & + & air_pi_inf, cv_j, cv_a, pres, T, c2, c2_floor) + + $:GPU_ROUTINE(function_name='s_jwl_rocflu_state_er',parallelism='[seq]', cray_noinline=True) + + real(wp), intent(in) :: rho, e, Y, A, B, R1, R2, omega0, rho0, E0, ej_rho_ref, air_e0, air_rho0, air_gamma, air_pi_inf, & + & cv_j, cv_a + real(wp), intent(out) :: pres, T, c2, c2_floor + real(wp) :: rho_s, Y_s, An, Bn, omega, cv, mA, mB, momega, pi_c, pi_hat, A_sat, B_sat, V, exp1, exp2, coef1, coef2 + + rho_s = max(rho, sgm_eps) + Y_s = min(max(Y, 0._wp), 1._wp) + + ! Effective coefficients. The blend decays exactly to the ambient law as + ! An, Bn -> 0, so no separate pure-ambient branch is needed. + call s_jwl_rocflu_coeffs(rho_s, e, Y_s, A, B, omega0, rho0, E0, ej_rho_ref, air_e0, air_rho0, air_gamma, air_pi_inf, & + & cv_j, cv_a, An, Bn, omega, cv, mA, mB, momega, pi_c, pi_hat, A_sat, B_sat) + + ! Cold-curve exponentials at relative volume V = rho0/rho. + V = rho0/rho_s + exp1 = exp(-R1*V) + exp2 = exp(-R2*V) + coef1 = (1._wp - omega/(R1*V))*exp1 + coef2 = (1._wp - omega/(R2*V))*exp2 + + ! Pressure and temperature. pi_c is independent of rho and e in both branches. + pres = An*coef1 + Bn*coef2 + omega*rho_s*e - pi_c + T = (pres + pi_c - An*exp1 - Bn*exp2)/(omega*cv*rho_s) + + ! Sound speed c2 = dp/drho|e + (p/rho^2) dp/de|rho, with the pi_c term dropping out. + c2 = exp1*An*(R1*rho0/rho_s**2 - omega/rho_s - omega/(R1*rho0) - rho_s*momega/(R1*rho0)) + mA*pres*coef1/rho_s**2 & + & + exp2*Bn*(R2*rho0/rho_s**2 - omega/rho_s - omega/(R2*rho0) - rho_s*momega/(R2*rho0)) & + & + mB*pres*coef2/rho_s**2 + omega*(e + pres/rho_s) + momega*rho_s*e + + ! Pressure floor doubles as the cavitation cutoff for stiffened ambients. c2 is + ! returned raw so the init self-check can catch non-positive values; c2_floor is + ! the safety bound the wrappers apply (below any physical mixture c2). + call s_jwl_floor(pres, sgm_eps) + call s_jwl_floor(T, sgm_eps) + c2_floor = min(air_gamma, merge(omega0, air_gamma, air_pi_inf > 0._wp))*(max(pres, sgm_eps) + pi_hat)/rho_s + + end subroutine s_jwl_rocflu_state_er + + !> Analytic inverse (rho, p, Y) -> e. An(e)/Bn(e) are piecewise linear, so evaluating coefficients at the Region-II midpoint + !! gives an exact inverse; Regions I/III correct the saturated offsets. + + subroutine s_jwl_rocflu_energy_pr(rho, pres, Y, A, B, R1, R2, omega0, rho0, E0, ej_rho_ref, air_e0, air_rho0, air_gamma, & + & air_pi_inf, cv_j, cv_a, e) + + $:GPU_ROUTINE(function_name='s_jwl_rocflu_energy_pr',parallelism='[seq]', cray_noinline=True) + + real(wp), intent(in) :: rho, pres, Y, A, B, R1, R2, omega0, rho0, E0, ej_rho_ref, air_e0, air_rho0, air_gamma, & + & air_pi_inf, cv_j, cv_a + real(wp), intent(out) :: e + real(wp) :: rho_s, Y_s, e_j, e_eval, An, Bn, omega, cv, mA, mB, momega, pi_c, pi_hat, A_sat, B_sat, V, C1, C2 + + rho_s = max(rho, sgm_eps) + Y_s = min(max(Y, 0._wp), 1._wp) + + e_j = E0/ej_rho_ref + e_eval = 0.5_wp*(e_j + air_e0) + call s_jwl_rocflu_coeffs(rho_s, e_eval, Y_s, A, B, omega0, rho0, E0, ej_rho_ref, air_e0, air_rho0, air_gamma, air_pi_inf, & + & cv_j, cv_a, An, Bn, omega, cv, mA, mB, momega, pi_c, pi_hat, A_sat, B_sat) + V = rho0/rho_s + C1 = (1._wp - omega/(R1*V))*exp(-R1*V) + C2 = (1._wp - omega/(R2*V))*exp(-R2*V) + + ! pi_c is independent of e, so adding it back to pres keeps every branch exact. + ! Region II: exact linear inverse for the active coefficient branch. + + e = (pres + pi_c + (mA*C1 + mB*C2)*e_eval - An*C1 - Bn*C2)/max(mA*C1 + mB*C2 + omega*rho_s, sgm_eps) + if (e < air_e0) then + ! Region I: subtract the low-energy coefficient offsets, which are nonzero in the pure-JWL branch. + e = (pres + pi_c - (An - mA*(e_eval - air_e0))*C1 - (Bn - mB*(e_eval - air_e0))*C2)/max(omega*rho_s, sgm_eps) + else if (e > e_j) then + ! Region III: saturated coefficients -> p = A_sat*C1 + B_sat*C2 + omega*rho*e - pi_c. + e = (pres + pi_c - A_sat*C1 - B_sat*C2)/max(omega*rho_s, sgm_eps) + end if + call s_jwl_floor(e, 0._wp) + + end subroutine s_jwl_rocflu_energy_pr + + !> Fused (rho, p, Y) -> c: one coefficient/exponential evaluation shared between the energy inverse and the forward sound speed + !! (the Riemann path calls this three times per face, so avoiding the second closure pass roughly halves the JWL EOS cost). + !! Expressions mirror s_jwl_rocflu_energy_pr and s_jwl_rocflu_state_er exactly; only the e-dependent An/Bn/mA/mB are re-blended + !! after the inverse (same statements as s_jwl_rocflu_coeffs). + + subroutine s_jwl_rocflu_sound_speed_pr(rho, pres, Y, A, B, R1, R2, omega0, rho0, E0, ej_rho_ref, air_e0, air_rho0, air_gamma, & + & air_pi_inf, cv_j, cv_a, c) + + $:GPU_ROUTINE(function_name='s_jwl_rocflu_sound_speed_pr',parallelism='[seq]', cray_noinline=True) + + real(wp), intent(in) :: rho, pres, Y, A, B, R1, R2, omega0, rho0, E0, ej_rho_ref, air_e0, air_rho0, air_gamma, & + & air_pi_inf, cv_j, cv_a + real(wp), intent(out) :: c + real(wp) :: rho_s, Y_s, e_j, e_eval, e, An, Bn, omega, cv, mA, mB, momega, pi_c, pi_hat, A_sat, B_sat + real(wp) :: V, exp1, exp2, C1, C2, f, t, s, An_b, Bn_b, mA_b, mB_b, p_m, cs2, cs2_floor + real(wp), parameter :: y_ramp_lo = 0.95_wp, y_ramp_hi = 0.999_wp + + rho_s = max(rho, sgm_eps) + Y_s = min(max(Y, 0._wp), 1._wp) + e_j = E0/ej_rho_ref + + ! Coefficients at the Region-II midpoint and the cold-curve exponentials, evaluated + ! once and shared by the inverse and the forward sound speed below. + e_eval = 0.5_wp*(e_j + air_e0) + call s_jwl_rocflu_coeffs(rho_s, e_eval, Y_s, A, B, omega0, rho0, E0, ej_rho_ref, air_e0, air_rho0, air_gamma, air_pi_inf, & + & cv_j, cv_a, An, Bn, omega, cv, mA, mB, momega, pi_c, pi_hat, A_sat, B_sat) + V = rho0/rho_s + exp1 = exp(-R1*V) + exp2 = exp(-R2*V) + C1 = (1._wp - omega/(R1*V))*exp1 + C2 = (1._wp - omega/(R2*V))*exp2 + + ! Energy inverse (same branches as s_jwl_rocflu_energy_pr). + e = (pres + pi_c + (mA*C1 + mB*C2)*e_eval - An*C1 - Bn*C2)/max(mA*C1 + mB*C2 + omega*rho_s, sgm_eps) + if (e < air_e0) then + e = (pres + pi_c - (An - mA*(e_eval - air_e0))*C1 - (Bn - mB*(e_eval - air_e0))*C2)/max(omega*rho_s, sgm_eps) + else if (e > e_j) then + e = (pres + pi_c - A_sat*C1 - B_sat*C2)/max(omega*rho_s, sgm_eps) + end if + call s_jwl_floor(e, 0._wp) + + ! Re-blend the e-dependent coefficients at the recovered energy (omega, momega, + ! pi_c, pi_hat, cv are e-independent and reused from above). + mA_b = 0._wp + mB_b = 0._wp + if (e <= air_e0) then + An_b = 0._wp + Bn_b = 0._wp + else if (e >= e_j) then + An_b = A + Bn_b = B + else + mA_b = A/(e_j - air_e0) + mB_b = B/(e_j - air_e0) + An_b = mA_b*(e - air_e0) + Bn_b = mB_b*(e - air_e0) + end if + + if (air_pi_inf > 0._wp) then + f = Y_s*Y_s*(3._wp - 2._wp*Y_s) + An_b = f*An_b + Bn_b = f*Bn_b + mA_b = f*mA_b + mB_b = f*mB_b + end if + + t = min(max((Y_s - y_ramp_lo)/(y_ramp_hi - y_ramp_lo), 0._wp), 1._wp) + s = t*t*(3._wp - 2._wp*t) + An = (1._wp - s)*An_b + s*A + Bn = (1._wp - s)*Bn_b + s*B + mA = (1._wp - s)*mA_b + mB = (1._wp - s)*mB_b + + ! Forward pressure and sound speed (same expressions as s_jwl_rocflu_state_er). + p_m = An*C1 + Bn*C2 + omega*rho_s*e - pi_c + cs2 = exp1*An*(R1*rho0/rho_s**2 - omega/rho_s - omega/(R1*rho0) - rho_s*momega/(R1*rho0)) + mA*p_m*C1/rho_s**2 & + & + exp2*Bn*(R2*rho0/rho_s**2 - omega/rho_s - omega/(R2*rho0) - rho_s*momega/(R2*rho0)) & + & + mB*p_m*C2/rho_s**2 + omega*(e + p_m/rho_s) + momega*rho_s*e + call s_jwl_floor(p_m, sgm_eps) + cs2_floor = min(air_gamma, merge(omega0, air_gamma, air_pi_inf > 0._wp))*(max(p_m, sgm_eps) + pi_hat)/rho_s + c = sqrt(max(cs2, cs2_floor)) + + end subroutine s_jwl_rocflu_sound_speed_pr + + ! Public entry points: look up fluid jidx's parameters, then evaluate the closure. + + !> Full state from energy for fluid jidx: (rho, e, Y) -> (p, T, c). + subroutine s_jwl_mix_state_er(rho, e, Y, jidx, pres, T, c) + + $:GPU_ROUTINE(function_name='s_jwl_mix_state_er',parallelism='[seq]', cray_noinline=True) + + real(wp), intent(in) :: rho, e, Y + integer, intent(in) :: jidx + real(wp), intent(out) :: pres, T, c + real(wp) :: c2, c2_floor + + call s_jwl_rocflu_state_er(rho, e, Y, jwl_As(jidx), jwl_Bs(jidx), jwl_R1s(jidx), jwl_R2s(jidx), jwl_omegas(jidx), & + & jwl_rho0s(jidx), jwl_E0s(jidx), jwl_ej_rho_refs(jidx), jwl_air_e0s(jidx), & + & jwl_air_rho0s(jidx), jwl_air_gammas(jidx), jwl_air_pi_infs(jidx), jwl_cv_prod, jwl_cv_air, & + & pres, T, c2, c2_floor) + ! The safety floor sits below any physical mixture c2, so it only engages on + ! unphysical (e.g. cavitated) states without overriding legitimate sound speeds. + c = sqrt(max(c2, c2_floor)) + + end subroutine s_jwl_mix_state_er + + !> Energy from pressure for fluid jidx: (rho, p, Y) -> e. + subroutine s_jwl_mix_energy_pr(rho, pres, Y, jidx, e) + + $:GPU_ROUTINE(function_name='s_jwl_mix_energy_pr',parallelism='[seq]', cray_noinline=True) + + real(wp), intent(in) :: rho, pres, Y + integer, intent(in) :: jidx + real(wp), intent(out) :: e + + call s_jwl_rocflu_energy_pr(max(rho, sgm_eps), pres, min(max(Y, 0._wp), 1._wp), jwl_As(jidx), jwl_Bs(jidx), & + & jwl_R1s(jidx), jwl_R2s(jidx), jwl_omegas(jidx), jwl_rho0s(jidx), jwl_E0s(jidx), & + & jwl_ej_rho_refs(jidx), jwl_air_e0s(jidx), jwl_air_rho0s(jidx), jwl_air_gammas(jidx), & + & jwl_air_pi_infs(jidx), jwl_cv_prod, jwl_cv_air, e) + + end subroutine s_jwl_mix_energy_pr + + !> Sound speed for fluid jidx: invert to energy, then evaluate c. + subroutine s_jwl_mix_sound_speed(rho, pres, Y, jidx, c) + + $:GPU_ROUTINE(function_name='s_jwl_mix_sound_speed',parallelism='[seq]', cray_noinline=True) + + real(wp), intent(in) :: rho, pres, Y + integer, intent(in) :: jidx + real(wp), intent(out) :: c + + call s_jwl_rocflu_sound_speed_pr(rho, pres, Y, jwl_As(jidx), jwl_Bs(jidx), jwl_R1s(jidx), jwl_R2s(jidx), & + & jwl_omegas(jidx), jwl_rho0s(jidx), jwl_E0s(jidx), jwl_ej_rho_refs(jidx), & + & jwl_air_e0s(jidx), jwl_air_rho0s(jidx), jwl_air_gammas(jidx), jwl_air_pi_infs(jidx), & + & jwl_cv_prod, jwl_cv_air, c) + + end subroutine s_jwl_mix_sound_speed + + !> Initialize JWL parameter tables. + impure subroutine s_initialize_jwl_module + + use m_mpi_common, only: s_mpi_abort + use m_helper_basic, only: f_approx_equal, f_is_default + + integer :: i, n_jwl, n_air, air_idx, gamma_src + real(wp) :: jwl_E0_from_Q, air_e0_from_p0 + + @:ALLOCATE(jwl_As(1:num_fluids), jwl_Bs(1:num_fluids), jwl_R1s(1:num_fluids), jwl_R2s(1:num_fluids), & + & jwl_omegas(1:num_fluids), jwl_rho0s(1:num_fluids), jwl_E0s(1:num_fluids)) + @:ALLOCATE(jwl_air_e0s(1:num_fluids), jwl_air_rho0s(1:num_fluids), jwl_air_gammas(1:num_fluids), & + & jwl_ej_rho_refs(1:num_fluids), jwl_air_pi_infs(1:num_fluids)) + + jwl_idx = 0 + n_jwl = 0 + n_air = 0 + air_idx = 0 + do i = 1, num_fluids + if (fluid_pp(i)%eos == eos_jwl .and. .not. f_is_default(fluid_pp(i)%jwl_rho0)) then + if (f_is_default(fluid_pp(i)%jwl_E0) .and. .not. f_is_default(fluid_pp(i)%jwl_Q)) then + fluid_pp(i)%jwl_E0 = fluid_pp(i)%jwl_rho0*fluid_pp(i)%jwl_Q + else if (.not. f_is_default(fluid_pp(i)%jwl_E0) .and. f_is_default(fluid_pp(i)%jwl_Q)) then + fluid_pp(i)%jwl_Q = fluid_pp(i)%jwl_E0/fluid_pp(i)%jwl_rho0 + end if + end if + jwl_As(i) = fluid_pp(i)%jwl_A + jwl_Bs(i) = fluid_pp(i)%jwl_B + jwl_R1s(i) = fluid_pp(i)%jwl_R1 + jwl_R2s(i) = fluid_pp(i)%jwl_R2 + jwl_omegas(i) = fluid_pp(i)%jwl_omega + jwl_rho0s(i) = fluid_pp(i)%jwl_rho0 + jwl_E0s(i) = fluid_pp(i)%jwl_E0 + jwl_air_e0s(i) = fluid_pp(i)%jwl_air_e0 + jwl_air_rho0s(i) = fluid_pp(i)%jwl_air_rho0 + jwl_air_gammas(i) = 0._wp + jwl_air_pi_infs(i) = 0._wp + jwl_ej_rho_refs(i) = fluid_pp(i)%jwl_ej_rho_ref + if (fluid_pp(i)%eos == eos_jwl) then + jwl_idx = i + n_jwl = n_jwl + 1 + if (f_is_default(fluid_pp(i)%jwl_A) .or. f_is_default(fluid_pp(i)%jwl_B) .or. f_is_default(fluid_pp(i)%jwl_R1) & + & .or. f_is_default(fluid_pp(i)%jwl_R2) .or. f_is_default(fluid_pp(i)%jwl_omega) & + & .or. f_is_default(fluid_pp(i)%jwl_rho0) .or. f_is_default(fluid_pp(i)%jwl_E0)) then + call s_mpi_abort('fluid_pp%eos = eos_jwl requires jwl_A, jwl_B, jwl_R1, jwl_R2, ' & + & // 'jwl_omega, jwl_rho0, and either jwl_Q or jwl_E0 to be set.') + end if + if (.not. f_is_default(fluid_pp(i)%jwl_Q)) then + jwl_E0_from_Q = fluid_pp(i)%jwl_rho0*fluid_pp(i)%jwl_Q + if (.not. f_approx_equal(fluid_pp(i)%jwl_E0, jwl_E0_from_Q, 1.e-8_wp)) then + call s_mpi_abort('fluid_pp%eos = eos_jwl requires jwl_E0 = jwl_rho0*jwl_Q when both jwl_E0 and jwl_Q are set.') + end if + end if + if (f_is_default(fluid_pp(i)%jwl_air_rho0)) then + call s_mpi_abort('fluid_pp%eos = eos_jwl requires jwl_air_rho0 to be set.') + end if + if (f_is_default(fluid_pp(i)%jwl_air_e0) .and. f_is_default(fluid_pp(i)%jwl_air_p0)) then + call s_mpi_abort('fluid_pp%eos = eos_jwl requires either jwl_air_e0 or jwl_air_p0 to be set.') + end if + if (fluid_pp(i)%jwl_R1 <= 0._wp .or. fluid_pp(i)%jwl_R2 <= 0._wp .or. fluid_pp(i)%jwl_omega <= 0._wp & + & .or. fluid_pp(i)%jwl_rho0 <= 0._wp .or. fluid_pp(i)%jwl_E0 <= 0._wp .or. fluid_pp(i)%jwl_air_rho0 <= 0._wp) & + & then + call s_mpi_abort('JWL parameters jwl_R1, jwl_R2, jwl_omega, jwl_rho0, jwl_Q/jwl_E0, ' & + & // 'and jwl_air_rho0 must be positive.') + end if + else + n_air = n_air + 1 + if (air_idx == 0) air_idx = i + end if + end do + + if (n_jwl > 1) then + call s_mpi_abort('At most one fluid may use eos_jwl; found more than one.') + end if + + if (jwl_idx > 0 .and. model_eqns /= model_eqns_5eq) then + call s_mpi_abort('eos_jwl is only supported with model_eqns_5eq.') + end if + + jwl_cv_prod = 0._wp + if (jwl_idx > 0) jwl_cv_prod = fluid_pp(jwl_idx)%cv + if (air_idx > 0) then + jwl_cv_air = fluid_pp(air_idx)%cv + else + jwl_cv_air = jwl_cv_prod ! No ambient fluid: mass-weighted cv degenerates to cv_prod. + end if + + if (jwl_idx > 0) then + if (f_is_default(jwl_cv_prod) .or. jwl_cv_prod <= 0._wp) then + call s_mpi_abort('The Rocflu closure requires positive fluid_pp%cv for the JWL fluid.') + end if + if (num_fluids > 1 .and. n_air /= 1) then + call s_mpi_abort('The Rocflu closure requires exactly one non-JWL ideal-gas fluid.') + end if + if (air_idx > 0) then + if (f_is_default(fluid_pp(air_idx)%cv) .or. fluid_pp(air_idx)%cv <= 0._wp) then + call s_mpi_abort('The Rocflu closure requires positive fluid_pp%cv for the non-JWL air fluid.') + end if + end if + + ! Ambient Grueneisen coefficient Gamma = 1/fluid_pp%gamma, from the non-JWL + ! fluid (or the JWL fluid's own gamma when it is alone). + if (air_idx > 0) then + gamma_src = air_idx + else + gamma_src = jwl_idx + end if + if (f_is_default(fluid_pp(gamma_src)%gamma) .or. fluid_pp(gamma_src)%gamma <= 0._wp) then + call s_mpi_abort('The Rocflu closure requires positive fluid_pp%gamma for the ambient-gas Grueneisen coefficient.') + end if + jwl_air_gammas(jwl_idx) = 1._wp/fluid_pp(gamma_src)%gamma + + ! True ambient stiffness: pi_inf = pi_inf_mfc/(fluid_pp%gamma + 1). Unset pi_inf means ideal gas. + if (air_idx > 0) then + if (.not. f_is_default(fluid_pp(air_idx)%pi_inf)) then + jwl_air_pi_infs(jwl_idx) = fluid_pp(air_idx)%pi_inf/(fluid_pp(air_idx)%gamma + 1._wp) + end if + end if + + ! Ambient energy from jwl_air_p0: e = (p*gamma_mfc + pi_inf_mfc)/rho. + if (.not. f_is_default(fluid_pp(jwl_idx)%jwl_air_p0)) then + air_e0_from_p0 = fluid_pp(jwl_idx)%jwl_air_p0*fluid_pp(gamma_src)%gamma/fluid_pp(jwl_idx)%jwl_air_rho0 + if (jwl_air_pi_infs(jwl_idx) > 0._wp) then + air_e0_from_p0 = (fluid_pp(jwl_idx)%jwl_air_p0*fluid_pp(gamma_src)%gamma + fluid_pp(air_idx)%pi_inf) & + & /fluid_pp(jwl_idx)%jwl_air_rho0 + end if + if (f_is_default(fluid_pp(jwl_idx)%jwl_air_e0)) then + jwl_air_e0s(jwl_idx) = air_e0_from_p0 + else if (.not. f_approx_equal(fluid_pp(jwl_idx)%jwl_air_e0, air_e0_from_p0, 1.e-8_wp)) then + call s_mpi_abort('fluid_pp%jwl_air_e0 must equal (jwl_air_p0*fluid_pp%gamma + fluid_pp%pi_inf)' & + & // '/jwl_air_rho0 when both jwl_air_e0 and jwl_air_p0 are set.') + end if + end if + + ! Products-energy reference density e_j = jwl_E0/jwl_ej_rho_ref (default jwl_rho0). + if (f_is_default(fluid_pp(jwl_idx)%jwl_ej_rho_ref)) jwl_ej_rho_refs(jwl_idx) = jwl_rho0s(jwl_idx) + if (jwl_ej_rho_refs(jwl_idx) <= 0._wp) then + call s_mpi_abort('fluid_pp%jwl_ej_rho_ref must be positive.') + end if + + if (jwl_rho0s(jwl_idx) <= jwl_air_rho0s(jwl_idx) .or. jwl_E0s(jwl_idx)/jwl_ej_rho_refs(jwl_idx) & + & <= jwl_air_e0s(jwl_idx)) then + call s_mpi_abort('The Rocflu closure requires increasing air-to-products reference density and energy.') + end if + + ! Verify the assembled closure is positive-definite and invertible over the + ! physical envelope before it is used by the solver. + call s_jwl_verify_closure(jwl_idx) + end if + + $:GPU_UPDATE(device='[jwl_As, jwl_Bs, jwl_R1s, jwl_R2s, jwl_omegas, jwl_rho0s, jwl_E0s]') + $:GPU_UPDATE(device='[jwl_air_e0s, jwl_air_rho0s, jwl_air_gammas, jwl_ej_rho_refs, jwl_air_pi_infs, jwl_idx]') + $:GPU_UPDATE(device='[jwl_cv_prod, jwl_cv_air]') + + end subroutine s_initialize_jwl_module + + !> Init-time self-check: sweep the (rho, e, Y) envelope and abort if the assembled closure yields a non-positive sound speed or + !! fails the (rho, p, Y) -> e -> p inverse. + impure subroutine s_jwl_verify_closure(jidx) + + use m_mpi_common, only: s_mpi_abort + + integer, intent(in) :: jidx + integer :: ir, ie, iy + real(wp) :: rho_lo, rho_hi, e_lo, e_hi, ej, rho_s, e_s, pres, T, c2, c2_floor, e_inv + character(len=128) :: msg + integer, parameter :: n_scan = 100 + real(wp), parameter :: scan_rtol = 1.e-8_wp + real(wp), parameter :: y_scan(8) = [0._wp, 0.25_wp, 0.5_wp, 0.75_wp, 0.9_wp, 0.97_wp, 0.999_wp, 1._wp] + + ej = jwl_E0s(jidx)/jwl_ej_rho_refs(jidx) + ! Envelope covers reflected-shock states beyond the CJ point; the density cap is + ! tighter for a stiffened ambient (JWL is only meaningful to ~2*rho0 there). + rho_lo = 0.1_wp*jwl_air_rho0s(jidx) + rho_hi = 4._wp*jwl_rho0s(jidx) + if (jwl_air_pi_infs(jidx) > 0._wp) rho_hi = 2._wp*jwl_rho0s(jidx) + e_lo = 0.5_wp*jwl_air_e0s(jidx) + e_hi = 5._wp*ej + + do iy = 1, size(y_scan) + do ir = 0, n_scan - 1 + rho_s = rho_lo*(rho_hi/rho_lo)**(real(ir, wp)/real(n_scan - 1, wp)) + do ie = 0, n_scan - 1 + e_s = e_lo + (e_hi - e_lo)*real(ie, wp)/real(n_scan - 1, wp) + call s_jwl_rocflu_state_er(rho_s, e_s, y_scan(iy), jwl_As(jidx), jwl_Bs(jidx), jwl_R1s(jidx), jwl_R2s(jidx), & + & jwl_omegas(jidx), jwl_rho0s(jidx), jwl_E0s(jidx), jwl_ej_rho_refs(jidx), & + & jwl_air_e0s(jidx), jwl_air_rho0s(jidx), jwl_air_gammas(jidx), & + & jwl_air_pi_infs(jidx), jwl_cv_prod, jwl_cv_air, pres, T, c2, c2_floor) + ! Floored c2 must always be positive; raw c2 must be positive wherever + ! the pressure was not floored (floored = cavitated, handled by cutoff). + if (max(c2, c2_floor) <= 0._wp .or. c2_floor /= c2_floor) then + write (msg, & + & '(A,ES11.4,A,ES11.4,A,F6.3)') & + & 'JWL closure self-check: non-positive floored sound speed at rho=', rho_s, ', e=', e_s, ', Y=', & + & y_scan(iy) + call s_mpi_abort(trim(msg) // '. Check JWL and ambient parameters.') + end if + if (pres > sgm_eps .and. (c2 <= 0._wp .or. c2 /= c2)) then + write (msg, '(A,ES11.4,A,ES11.4,A,F6.3)') 'JWL closure self-check: non-positive sound speed at rho=', & + & rho_s, ', e=', e_s, ', Y=', y_scan(iy) + call s_mpi_abort(trim(msg) // '. Check JWL and ambient parameters.') + end if + if (pres > sgm_eps) then + call s_jwl_rocflu_energy_pr(rho_s, pres, y_scan(iy), jwl_As(jidx), jwl_Bs(jidx), jwl_R1s(jidx), & + & jwl_R2s(jidx), jwl_omegas(jidx), jwl_rho0s(jidx), jwl_E0s(jidx), & + & jwl_ej_rho_refs(jidx), jwl_air_e0s(jidx), jwl_air_rho0s(jidx), & + & jwl_air_gammas(jidx), jwl_air_pi_infs(jidx), jwl_cv_prod, jwl_cv_air, e_inv) + if (e_inv /= e_inv .or. abs(e_inv - e_s) > scan_rtol*max(abs(e_s), jwl_air_e0s(jidx))) then + write (msg, & + & '(A,ES11.4,A,ES11.4,A,F6.3)') 'JWL closure self-check: energy inversion mismatch at rho=', & + & rho_s, ', e=', e_s, ', Y=', y_scan(iy) + call s_mpi_abort(trim(msg) // '. Check JWL and ambient-gas parameters.') + end if + end if + end do + end do + end do + + end subroutine s_jwl_verify_closure + + !> Deallocate the per-fluid JWL parameter tables. + impure subroutine s_finalize_jwl_module + + @:DEALLOCATE(jwl_As, jwl_Bs, jwl_R1s, jwl_R2s, jwl_omegas, jwl_rho0s, jwl_E0s) + @:DEALLOCATE(jwl_air_e0s, jwl_air_rho0s, jwl_air_gammas, jwl_ej_rho_refs, jwl_air_pi_infs) + + end subroutine s_finalize_jwl_module + +end module m_jwl diff --git a/src/common/m_variables_conversion.fpp b/src/common/m_variables_conversion.fpp index fe17b89c27..f58bac4ffb 100644 --- a/src/common/m_variables_conversion.fpp +++ b/src/common/m_variables_conversion.fpp @@ -10,11 +10,12 @@ module m_variables_conversion use m_derived_types use m_global_parameters + use m_jwl use m_mpi_proxy use m_helper_basic use m_helper use m_constants, only: riemann_solver_hll, riemann_solver_hlld, model_eqns_gamma_law, model_eqns_5eq, model_eqns_6eq, & - & model_eqns_4eq, avg_state_roe + & model_eqns_4eq, avg_state_roe, eos_stiffened_gas, eos_jwl use m_thermochem, only: num_species, get_temperature, get_pressure, gas_constant, get_mixture_molecular_weight, & & get_mixture_energy_mass @@ -35,6 +36,7 @@ module m_variables_conversion s_compute_species_fraction, & #ifndef MFC_PRE_PROCESS s_compute_speed_of_sound, & + s_compute_jwl_speed_of_sound, & s_compute_fast_magnetosonic_speed, & #endif s_finalize_variables_conversion_module @@ -80,7 +82,7 @@ contains end subroutine s_convert_to_mixture_variables !> Compute the pressure from the appropriate equation of state - subroutine s_compute_pressure(energy, alf, dyn_p, pi_inf, gamma, rho, qv, rhoYks, pres, T, stress, mom, G, pres_mag) + subroutine s_compute_pressure(energy, alf, dyn_p, pi_inf, gamma, rho, qv, rhoYks, pres, T, stress, mom, G, pres_mag, jwl_Y) $:GPU_ROUTINE(function_name='s_compute_pressure',parallelism='[seq]', cray_noinline=True) @@ -91,6 +93,7 @@ contains real(wp), intent(inout) :: T real(stp), intent(in), optional :: stress, mom real(wp), intent(in), optional :: G, pres_mag + real(wp), intent(in), optional :: jwl_Y !< JWL products mass fraction; bounded inside this routine. ! Chemistry real(wp), dimension(1:num_species), intent(in) :: rhoYks @@ -98,24 +101,37 @@ contains real(wp) :: E_e real(wp) :: e_Per_Kg, Pdyn_Per_Kg real(wp) :: T_guess + real(wp) :: eint, e_sp, Y_jwl, c_jwl integer :: s !< Generic loop iterator #:if not chemistry ! Depending on model_eqns and bubbles_euler, the appropriate procedure for computing pressure is targeted by the ! procedure pointer - if (mhd) then - ! MHD pressure: subtract magnetic pressure from total energy - pres = (energy - dyn_p - pi_inf - qv - pres_mag)/gamma - else if ((model_eqns /= model_eqns_4eq) .and. (bubbles_euler .neqv. .true.)) then - ! Gamma/pi_inf model or five-equation model (Allaire et al. JCP 2002): p from mixture EOS - pres = (energy - dyn_p - pi_inf - qv)/gamma - else if ((model_eqns /= model_eqns_4eq) .and. bubbles_euler) then - ! Bubble-augmented pressure with void fraction correction - pres = ((energy - dyn_p)/(1._wp - alf) - pi_inf - qv)/gamma - else - ! Four-equation model (Kapila et al. PoF 2001): Tait EOS inversion - pres = (pref + pi_inf)*(energy/(rhoref*(1 - alf)))**(1/gamma + 1) - pi_inf - end if + #:if not MFC_CASE_OPTIMIZATION or jwl_active + if ((jwl_idx > 0) .and. (.not. mhd) .and. (model_eqns /= model_eqns_4eq) .and. (bubbles_euler .neqv. .true.)) then + Y_jwl = 1._wp + if (present(jwl_Y)) Y_jwl = jwl_Y + eint = energy - dyn_p + e_sp = eint/max(rho, sgm_eps) + call s_jwl_mix_state_er(rho, e_sp, Y_jwl, jwl_idx, pres, T, c_jwl) + else + #:endif + if (mhd) then + ! MHD pressure: subtract magnetic pressure from total energy + pres = (energy - dyn_p - pi_inf - qv - pres_mag)/gamma + else if ((model_eqns /= model_eqns_4eq) .and. (bubbles_euler .neqv. .true.)) then + ! Gamma/pi_inf model or five-equation model (Allaire et al. JCP 2002): p from mixture EOS + pres = (energy - dyn_p - pi_inf - qv)/gamma + else if ((model_eqns /= model_eqns_4eq) .and. bubbles_euler) then + ! Bubble-augmented pressure with void fraction correction + pres = ((energy - dyn_p)/(1._wp - alf) - pi_inf - qv)/gamma + else + ! Four-equation model (Kapila et al. PoF 2001): Tait EOS inversion + pres = (pref + pi_inf)*(energy/(rhoref*(1 - alf)))**(1/gamma + 1) - pi_inf + end if + #:if not MFC_CASE_OPTIMIZATION or jwl_active + end if + #:endif if (hypoelasticity .and. present(G)) then ! Subtract elastic strain energy before computing pressure (hypoelastic model) @@ -130,7 +146,19 @@ contains end if end do - pres = (energy - 0.5_wp*(mom**2._wp)/rho - pi_inf - qv - E_e)/gamma + #:if not MFC_CASE_OPTIMIZATION or jwl_active + if ((jwl_idx > 0) .and. (.not. mhd) .and. (model_eqns /= model_eqns_4eq) .and. (bubbles_euler .neqv. .true.)) & + & then + Y_jwl = 1._wp + if (present(jwl_Y)) Y_jwl = jwl_Y + e_sp = (energy - 0.5_wp*(mom**2._wp)/rho - E_e)/max(rho, sgm_eps) + call s_jwl_mix_state_er(rho, e_sp, Y_jwl, jwl_idx, pres, T, c_jwl) + else + #:endif + pres = (energy - 0.5_wp*(mom**2._wp)/rho - pi_inf - qv - E_e)/gamma + #:if not MFC_CASE_OPTIMIZATION or jwl_active + end if + #:endif end if #:else ! Reacting mixture pressure from temperature and species @@ -338,6 +366,8 @@ contains @:ALLOCATE(qvps (1:num_fluids)) @:ALLOCATE(Gs_vc (1:num_fluids)) + call s_initialize_jwl_module + do i = 1, num_fluids gammas(i) = fluid_pp(i)%gamma gs_min(i) = 1.0_wp/gammas(i) + 1.0_wp @@ -347,6 +377,9 @@ contains cvs(i) = fluid_pp(i)%cv qvs(i) = fluid_pp(i)%qv qvps(i) = fluid_pp(i)%qvp + if (fluid_pp(i)%eos /= eos_stiffened_gas .and. fluid_pp(i)%eos /= eos_jwl) then + call s_mpi_abort('Unsupported fluid_pp%eos selector. Use eos_stiffened_gas or eos_jwl.') + end if end do $:GPU_UPDATE(device='[gammas, gs_min, pi_infs, ps_inf, cvs, qvs, qvps, Gs_vc]') @@ -488,7 +521,7 @@ contains real(wp) :: rho_K, gamma_K, pi_inf_K, qv_K, dyn_pres_K real(wp) :: vftmp, nbub_sc real(wp) :: G_K - real(wp) :: pres + real(wp) :: pres, Y_jwl integer :: i, j, k, l !< Generic loop iterators real(wp) :: T real(wp) :: pres_mag @@ -503,8 +536,8 @@ contains integer :: iter !< Newton-Raphson iteration counter $:GPU_PARALLEL_LOOP(collapse=3, private='[alpha_K, alpha_rho_K, Re_K, nRtmp, rho_K, gamma_K, pi_inf_K, qv_K, dyn_pres_K, & - & rhoYks, B, pres, vftmp, nbub_sc, G_K, T, pres_mag, Ga, B2, m2, S, W, dW, E, D, f, dGa_dW, dp_dW, & - & df_dW, iter]') + & rhoYks, B, pres, Y_jwl, vftmp, nbub_sc, G_K, T, pres_mag, Ga, B2, m2, S, W, dW, E, D, f, dGa_dW, & + & dp_dW, df_dW, iter]') do l = ibounds(3)%beg, ibounds(3)%end do k = ibounds(2)%beg, ibounds(2)%end do j = ibounds(1)%beg, ibounds(1)%end @@ -672,8 +705,19 @@ contains pres_mag = 0._wp end if - call s_compute_pressure(qK_cons_vf(eqn_idx%E)%sf(j, k, l), qK_cons_vf(eqn_idx%alf)%sf(j, k, l), dyn_pres_K, & - & pi_inf_K, gamma_K, rho_K, qv_K, rhoYks, pres, T, pres_mag=pres_mag) + #:if not MFC_CASE_OPTIMIZATION or jwl_active + if (jwl_idx > 0 .and. jwl_idx <= eqn_idx%cont%end) then + Y_jwl = alpha_rho_K(jwl_idx)/max(rho_K, sgm_eps) + call s_compute_pressure(qK_cons_vf(eqn_idx%E)%sf(j, k, l), qK_cons_vf(eqn_idx%alf)%sf(j, k, l), & + & dyn_pres_K, pi_inf_K, gamma_K, rho_K, qv_K, rhoYks, pres, T, & + & pres_mag=pres_mag, jwl_Y=Y_jwl) + else + #:endif + call s_compute_pressure(qK_cons_vf(eqn_idx%E)%sf(j, k, l), qK_cons_vf(eqn_idx%alf)%sf(j, k, l), & + & dyn_pres_K, pi_inf_K, gamma_K, rho_K, qv_K, rhoYks, pres, T, pres_mag=pres_mag) + #:if not MFC_CASE_OPTIMIZATION or jwl_active + end if + #:endif qK_prim_vf(eqn_idx%E)%sf(j, k, l) = pres @@ -769,6 +813,10 @@ contains if (cont_damage) qK_prim_vf(eqn_idx%damage)%sf(j, k, l) = qK_cons_vf(eqn_idx%damage)%sf(j, k, l) + if (jwl_afterburn) qK_prim_vf(eqn_idx%abn)%sf(j, k, l) = qK_cons_vf(eqn_idx%abn)%sf(j, k, l) + + if (jwl_reactive) qK_prim_vf(eqn_idx%rxn)%sf(j, k, l) = qK_cons_vf(eqn_idx%rxn)%sf(j, k, l) + if (hyper_cleaning) qK_prim_vf(eqn_idx%psi)%sf(j, k, l) = qK_cons_vf(eqn_idx%psi)%sf(j, k, l) #ifdef MFC_POST_PROCESS if (bubbles_lagrange) qK_prim_vf(beta_idx)%sf(j, k, l) = qK_cons_vf(beta_idx)%sf(j, k, l) @@ -921,6 +969,17 @@ contains ! MHD energy includes magnetic pressure contribution q_cons_vf(eqn_idx%E)%sf(j, k, l) = gamma*q_prim_vf(eqn_idx%E)%sf(j, k, & & l) + dyn_pres + pres_mag + pi_inf + qv + #:if not MFC_CASE_OPTIMIZATION or jwl_active + else if (jwl_idx > 0 .and. (model_eqns /= model_eqns_4eq) .and. (bubbles_euler .neqv. .true.)) then + ! JWL five-equation model: E = rho*e_mix(rho,p,Y) + 0.5*rho*|u|^2. + ! Y = alpha_rho_j/rho from the primitive slot. + block + real(wp) :: e_mix_jwl, Y_j + Y_j = q_prim_vf(jwl_idx)%sf(j, k, l)/max(rho, sgm_eps) + call s_jwl_mix_energy_pr(rho, q_prim_vf(eqn_idx%E)%sf(j, k, l), Y_j, jwl_idx, e_mix_jwl) + q_cons_vf(eqn_idx%E)%sf(j, k, l) = rho*e_mix_jwl + dyn_pres + end block + #:endif else if ((model_eqns /= model_eqns_4eq) .and. (bubbles_euler .neqv. .true.)) then ! Five-equation model (Allaire et al. JCP 2002): E = Gamma*p + 0.5*rho*|u|^2 + pi_inf + qv q_cons_vf(eqn_idx%E)%sf(j, k, l) = gamma*q_prim_vf(eqn_idx%E)%sf(j, k, l) + dyn_pres + pi_inf + qv @@ -1015,6 +1074,10 @@ contains if (cont_damage) q_cons_vf(eqn_idx%damage)%sf(j, k, l) = q_prim_vf(eqn_idx%damage)%sf(j, k, l) + if (jwl_afterburn) q_cons_vf(eqn_idx%abn)%sf(j, k, l) = q_prim_vf(eqn_idx%abn)%sf(j, k, l) + + if (jwl_reactive) q_cons_vf(eqn_idx%rxn)%sf(j, k, l) = q_prim_vf(eqn_idx%rxn)%sf(j, k, l) + if (hyper_cleaning) q_cons_vf(eqn_idx%psi)%sf(j, k, l) = q_prim_vf(eqn_idx%psi)%sf(j, k, l) end do end do @@ -1060,6 +1123,7 @@ contains real(wp), dimension(2) :: Re_K real(wp) :: G_K real(wp) :: T_K, mix_mol_weight, R_gas + real(wp) :: e_mix_jwl, Y_j integer :: i, j, k, l !< Generic loop iterators is1b = is1%beg; is1e = is1%end @@ -1072,7 +1136,7 @@ contains ! capillarity #ifdef MFC_SIMULATION $:GPU_PARALLEL_LOOP(collapse=3, private='[alpha_rho_K, vel_K, alpha_K, Re_K, Y_K, rho_K, vel_K_sum, pres_K, E_K, gamma_K, & - & pi_inf_K, qv_K, G_K, T_K, mix_mol_weight, R_gas]') + & pi_inf_K, qv_K, G_K, T_K, mix_mol_weight, R_gas, e_mix_jwl, Y_j]') do l = is3b, is3e do k = is2b, is2e do j = is1b, is1e @@ -1118,6 +1182,12 @@ contains T_K = pres_K/rho_K/R_gas call get_mixture_energy_mass(T_K, Y_K, E_K) E_K = rho_K*E_K + 5.e-1_wp*rho_K*vel_K_sum + #:if not MFC_CASE_OPTIMIZATION or jwl_active + else if (jwl_idx > 0 .and. (model_eqns /= model_eqns_4eq) .and. (bubbles_euler .neqv. .true.)) then + Y_j = min(max(qK_prim_vf(j, k, l, jwl_idx)/max(rho_K, sgm_eps), 0._wp), 1._wp) + call s_jwl_mix_energy_pr(rho_K, pres_K, Y_j, jwl_idx, e_mix_jwl) + E_K = rho_K*e_mix_jwl + 5.e-1_wp*rho_K*vel_K_sum + #:endif else ! Computing the energy from the pressure E_K = gamma_K*pres_K + pi_inf_K + 5.e-1_wp*rho_K*vel_K_sum + qv_K @@ -1234,6 +1304,7 @@ contains #ifdef MFC_SIMULATION @:DEALLOCATE(gammas, gs_min, pi_infs, ps_inf, cvs, qvs, qvps, Gs_vc) + call s_finalize_jwl_module if (bubbles_euler) then @:DEALLOCATE(bubrs_vc) end if @@ -1242,6 +1313,7 @@ contains end if #else @:DEALLOCATE(gammas, gs_min, pi_infs, ps_inf, cvs, qvs, qvps, Gs_vc) + call s_finalize_jwl_module if (bubbles_euler) then @:DEALLOCATE(bubrs_vc) end if @@ -1250,7 +1322,26 @@ contains end subroutine s_finalize_variables_conversion_module #ifndef MFC_PRE_PROCESS - !> Compute the speed of sound from thermodynamic state variables, supporting multiple equation-of-state models. + !> Compute the JWL mixture speed of sound from explicit JWL fractions. + !! @param[in] pres Mixture pressure. + !! @param[in] rho Mixture density. + !! @param[in] Y_jwl JWL products mass fraction; bounded inside this routine. + !! @param[out] c JWL mixture speed of sound; finite negative c2 values are floored, NaN c2 propagates. + subroutine s_compute_jwl_speed_of_sound(pres, rho, Y_jwl, c) + + $:GPU_ROUTINE(function_name='s_compute_jwl_speed_of_sound',parallelism='[seq]', cray_noinline=True) + + real(wp), intent(in) :: pres, rho, Y_jwl + real(wp), intent(out) :: c + real(wp) :: Y_j + + Y_j = min(max(Y_jwl, 0._wp), 1._wp) + + call s_jwl_mix_sound_speed(rho, pres, Y_j, jwl_idx, c) + + end subroutine s_compute_jwl_speed_of_sound + + !> Compute the speed of sound from thermodynamic state variables for non-JWL equation-of-state models. subroutine s_compute_speed_of_sound(pres, rho, gamma, pi_inf, H, adv, vel_sum, c_c, c, qv) $:GPU_ROUTINE(parallelism='[seq]') diff --git a/src/post_process/m_derived_variables.fpp b/src/post_process/m_derived_variables.fpp index 05f1fc1805..b3a59d5867 100644 --- a/src/post_process/m_derived_variables.fpp +++ b/src/post_process/m_derived_variables.fpp @@ -12,6 +12,7 @@ module m_derived_variables use m_helper_basic use m_variables_conversion use m_constants, only: model_eqns_gamma_law + use m_jwl, only: jwl_idx implicit none @@ -101,7 +102,13 @@ contains do k = -offset_z%beg, p + offset_z%end do j = -offset_y%beg, n + offset_y%end do i = -offset_x%beg, m + offset_x%end - if (alt_soundspeed .neqv. .true.) then + if (jwl_idx > 0 .and. jwl_idx <= eqn_idx%cont%end) then + ! JWL closure sound speed (squared here; the shared sqrt below recovers c). + call s_compute_jwl_speed_of_sound(q_prim_vf(eqn_idx%E)%sf(i, j, k), rho_sf(i, j, k), & + & q_prim_vf(jwl_idx)%sf(i, j, k)/max(rho_sf(i, j, k), sgm_eps), q_sf(i, & + & j, k)) + q_sf(i, j, k) = q_sf(i, j, k)**2._wp + else if (alt_soundspeed .neqv. .true.) then q_sf(i, j, k) = (((gamma_sf(i, j, k) + 1._wp)*q_prim_vf(eqn_idx%E)%sf(i, j, k) + pi_inf_sf(i, j, & & k))/(gamma_sf(i, j, k)*rho_sf(i, j, k))) else diff --git a/src/post_process/m_global_parameters.fpp b/src/post_process/m_global_parameters.fpp index b875e2c0cb..7937b955f1 100644 --- a/src/post_process/m_global_parameters.fpp +++ b/src/post_process/m_global_parameters.fpp @@ -213,6 +213,8 @@ contains fluid_pp(i)%mu_min = dflt_real fluid_pp(i)%mu_max = dflt_real fluid_pp(i)%mu_bulk = dflt_real + fluid_pp(i)%eos = eos_stiffened_gas + call s_assign_jwl_fluid_defaults(fluid_pp(i)) end do ! Subgrid bubble parameters (bub_pp struct + scalar companions; bub_pp%R0ref is set in common diff --git a/src/pre_process/m_data_output.fpp b/src/pre_process/m_data_output.fpp index c0dd4c906a..58ddeb1e4c 100644 --- a/src/pre_process/m_data_output.fpp +++ b/src/pre_process/m_data_output.fpp @@ -15,6 +15,7 @@ module m_data_output use m_compile_specific use m_variables_conversion + use m_jwl, only: jwl_idx use m_helper use m_delay_file_access use m_boundary_common @@ -195,9 +196,17 @@ contains & 0)**2 + q_cons_vf(eqn_idx%B%beg + 1)%sf(j, 0, 0)**2) end if - call s_compute_pressure(q_cons_vf(eqn_idx%E)%sf(j, 0, 0), q_cons_vf(eqn_idx%alf)%sf(j, 0, 0), & - & 0.5_wp*(q_cons_vf(eqn_idx%mom%beg)%sf(j, 0, 0)**2._wp)/rho, pi_inf, gamma, & - & rho, qv, rhoYks, pres, T, pres_mag=pres_mag) + if (jwl_idx > 0 .and. jwl_idx <= eqn_idx%cont%end) then + ! Pass the cell's products mass fraction so pure-air cells do not evaluate the pure-products branch. + call s_compute_pressure(q_cons_vf(eqn_idx%E)%sf(j, 0, 0), q_cons_vf(eqn_idx%alf)%sf(j, 0, 0), & + & 0.5_wp*(q_cons_vf(eqn_idx%mom%beg)%sf(j, 0, 0)**2._wp)/rho, pi_inf, & + & gamma, rho, qv, rhoYks, pres, T, pres_mag=pres_mag, & + & jwl_Y=q_cons_vf(jwl_idx)%sf(j, 0, 0)/max(rho, sgm_eps)) + else + call s_compute_pressure(q_cons_vf(eqn_idx%E)%sf(j, 0, 0), q_cons_vf(eqn_idx%alf)%sf(j, 0, 0), & + & 0.5_wp*(q_cons_vf(eqn_idx%mom%beg)%sf(j, 0, 0)**2._wp)/rho, pi_inf, & + & gamma, rho, qv, rhoYks, pres, T, pres_mag=pres_mag) + end if write (2, FMT) x_cb(j), pres else if (mhd) then if (i == eqn_idx%mom%beg + 1) then ! v @@ -228,6 +237,10 @@ contains write (2, FMT) x_cb(j), q_cons_vf(i)%sf(j, 0, 0) else if (i == eqn_idx%damage) then write (2, FMT) x_cb(j), q_cons_vf(i)%sf(j, 0, 0) + else if (jwl_afterburn .and. i == eqn_idx%abn) then + write (2, FMT) x_cb(j), q_cons_vf(i)%sf(j, 0, 0) + else if (jwl_reactive .and. i == eqn_idx%rxn) then + write (2, FMT) x_cb(j), q_cons_vf(i)%sf(j, 0, 0) end if end do close (2) diff --git a/src/pre_process/m_global_parameters.fpp b/src/pre_process/m_global_parameters.fpp index 619e31fd11..8e6f149921 100644 --- a/src/pre_process/m_global_parameters.fpp +++ b/src/pre_process/m_global_parameters.fpp @@ -358,6 +358,8 @@ contains fluid_pp(i)%mu_min = dflt_real fluid_pp(i)%mu_max = dflt_real fluid_pp(i)%mu_bulk = dflt_real + fluid_pp(i)%eos = eos_stiffened_gas + call s_assign_jwl_fluid_defaults(fluid_pp(i)) end do ! Subgrid bubble parameters diff --git a/src/pre_process/m_initial_condition.fpp b/src/pre_process/m_initial_condition.fpp index d788bb0a6e..1fca565d72 100644 --- a/src/pre_process/m_initial_condition.fpp +++ b/src/pre_process/m_initial_condition.fpp @@ -93,6 +93,19 @@ contains ic%q_prim_vf(eqn_idx%damage)%sf = 0._wp end if + ! Initial JWL afterburn progress is always zero (nothing has burned yet) + if (jwl_afterburn) then + ic%q_cons_vf(eqn_idx%abn)%sf = 0._wp + ic%q_prim_vf(eqn_idx%abn)%sf = 0._wp + end if + + ! Initial JWL++ reaction progress is always zero (explosive starts unreacted; + ! detonation is initiated by a high-pressure hot spot in the patch IC) + if (jwl_reactive) then + ic%q_cons_vf(eqn_idx%rxn)%sf = 0._wp + ic%q_prim_vf(eqn_idx%rxn)%sf = 0._wp + end if + ! Initial hyper_cleaning state is always zero TODO more general if (hyper_cleaning) then ic%q_cons_vf(eqn_idx%psi)%sf = 0._wp diff --git a/src/simulation/include/inline_riemann.fpp b/src/simulation/include/inline_riemann.fpp index b5ededfaa1..80040adb83 100644 --- a/src/simulation/include/inline_riemann.fpp +++ b/src/simulation/include/inline_riemann.fpp @@ -68,6 +68,16 @@ end if #:enddef compute_average_state +#:def JWL_RECONSTRUCT_ENERGY() + ! JWL five-equation face energy from the inverse mixture EOS e(rho, p, Y). + ! The caller sets the bounded Y_jwl_L/Y_jwl_R first (the partial-density buffer + ! differs per solver); the bounded Y also feeds the JWL sound-speed estimate. + call s_jwl_mix_energy_pr(rho_L, pres_L, Y_jwl_L, jwl_idx, e_jwl_L) + call s_jwl_mix_energy_pr(rho_R, pres_R, Y_jwl_R, jwl_idx, e_jwl_R) + E_L = rho_L*e_jwl_L + 5.e-1_wp*rho_L*vel_L_rms + E_R = rho_R*e_jwl_R + 5.e-1_wp*rho_R*vel_R_rms +#:enddef JWL_RECONSTRUCT_ENERGY + #:def compute_low_Mach_correction() if (riemann_solver == riemann_solver_hll .or. riemann_solver == riemann_solver_lax_friedrichs) then zcoef = min(1._wp, max(vel_L_rms**5.e-1_wp/c_L, vel_R_rms**5.e-1_wp/c_R)) diff --git a/src/simulation/m_checker.fpp b/src/simulation/m_checker.fpp index 2b933bb676..23ecabfc44 100644 --- a/src/simulation/m_checker.fpp +++ b/src/simulation/m_checker.fpp @@ -12,7 +12,8 @@ module m_checker use m_mpi_proxy use m_helper use m_helper_basic - use m_constants, only: recon_type_weno, recon_type_muscl, muscl_order_first_order + use m_constants, only: recon_type_weno, recon_type_muscl, muscl_order_first_order, eos_jwl, wave_speeds_pressure, & + & BC_CHAR_SLIP_WALL, BC_CHAR_SUP_OUTFLOW implicit none @@ -37,6 +38,48 @@ contains call s_check_inputs_time_stepping + ! Paths that evaluate stiffened-gas gamma/pi_inf mixture relations, which are + ! meaningless for a JWL fluid: the pressure-based wave-speed shock-Mach + ! correction, characteristic (CBC) boundary treatments, the alternative + ! (Wood-like) sound speed, and the elastic pressure recovery. + if (any(fluid_pp(1:num_fluids)%eos == eos_jwl)) then + @:PROHIBIT(wave_speeds == wave_speeds_pressure, & + & "wave_speeds = 2 (pressure-based) is not supported with eos_jwl; use wave_speeds = 1") + @:PROHIBIT(any((/bc_x%beg, bc_x%end, bc_y%beg, bc_y%end, bc_z%beg, bc_z%end/) <= BC_CHAR_SLIP_WALL .and. (/bc_x%beg, & + & bc_x%end, bc_y%beg, bc_y%end, bc_z%beg, bc_z%end/) >= BC_CHAR_SUP_OUTFLOW), & + & "characteristic (CBC) boundary conditions are not supported with eos_jwl") + @:PROHIBIT(alt_soundspeed, "alt_soundspeed is not supported with eos_jwl") + @:PROHIBIT(hypoelasticity .or. hyperelasticity, "elasticity is not supported with eos_jwl") + else + @:PROHIBIT(jwl_afterburn .or. prog_burn .or. jwl_reactive, & + & "jwl_afterburn, prog_burn, and jwl_reactive require a fluid with eos_jwl") + end if + + if (jwl_reactive) then + @:PROHIBIT(riemann_solver /= 2, "jwl_reactive requires riemann_solver = 2 (HLLC)") + @:PROHIBIT(prog_burn, "jwl_reactive and prog_burn are mutually exclusive detonation models") + @:PROHIBIT(f_is_default(jwl_G) .or. jwl_G <= 0._wp, "jwl_reactive requires positive jwl_G") + @:PROHIBIT(f_is_default(jwl_b_exp) .or. jwl_b_exp <= 0._wp, "jwl_reactive requires positive jwl_b_exp") + end if + + if (jwl_afterburn) then + @:PROHIBIT(riemann_solver /= 2, "jwl_afterburn requires riemann_solver = 2 (HLLC)") + @:PROHIBIT(jwl_ab_model /= 1 .and. jwl_ab_model /= 2, "jwl_ab_model must be 1 (mixing-rate) or 2 (Arrhenius)") + @:PROHIBIT(f_is_default(jwl_q_ab) .or. jwl_q_ab <= 0._wp, "jwl_afterburn requires positive jwl_q_ab") + @:PROHIBIT(jwl_ab_model == 1 .and. (f_is_default(jwl_ab_tau) .or. jwl_ab_tau <= 0._wp), & + & "jwl_ab_model = 1 requires positive jwl_ab_tau") + @:PROHIBIT(jwl_ab_model == 2 .and. (f_is_default(jwl_ab_A) .or. jwl_ab_A <= 0._wp .or. f_is_default(jwl_ab_theta) & + & .or. jwl_ab_theta <= 0._wp), "jwl_ab_model = 2 requires positive jwl_ab_A and jwl_ab_theta") + ! Afterburn is oxygen combustion with air; a stiffened (liquid) ambient has none. + @:PROHIBIT(any(fluid_pp(1:num_fluids)%eos /= eos_jwl .and. fluid_pp(1:num_fluids)%pi_inf > 0._wp), & + & "jwl_afterburn requires an ideal-gas ambient fluid") + end if + + if (prog_burn) then + @:PROHIBIT(f_is_default(pb_D_cj) .or. pb_D_cj <= 0._wp, "prog_burn requires positive pb_D_cj") + @:PROHIBIT(f_is_default(pb_width) .or. pb_width <= 0._wp, "prog_burn requires positive pb_width") + end if + @:PROHIBIT(ib_state_wrt .and. .not. ib, "ib_state_wrt requires ib to be enabled") @:PROHIBIT(many_ib_patch_parallelism .and. .not. ib, "many_ib_patch_parallelism requires ib to be enabled") diff --git a/src/simulation/m_data_output.fpp b/src/simulation/m_data_output.fpp index a05b62d5a5..d7da9bd494 100644 --- a/src/simulation/m_data_output.fpp +++ b/src/simulation/m_data_output.fpp @@ -12,6 +12,7 @@ module m_data_output use m_global_parameters use m_mpi_proxy use m_variables_conversion + use m_jwl, only: jwl_idx use m_compile_specific use m_helper use m_helper_basic @@ -181,19 +182,29 @@ contains real(wp) :: qv !< Cell-avg. internal energy reference value real(wp) :: c !< Cell-avg. sound speed real(wp) :: H !< Cell-avg. enthalpy + real(wp) :: Y_jwl !< Cell-avg. JWL mass fraction real(wp), dimension(2) :: Re !< Cell-avg. Reynolds numbers integer :: j, k, l integer :: fl !< Fluid loop iterator ! Computing Stability Criteria at Current Time-step - $:GPU_PARALLEL_LOOP(collapse=3, private='[j, k, l, vel, alpha, Re, rho, vel_sum, pres, gamma, pi_inf, c, H, qv, fl]') + $:GPU_PARALLEL_LOOP(collapse=3, private='[j, k, l, vel, alpha, Re, rho, vel_sum, pres, gamma, pi_inf, c, H, qv, Y_jwl, fl]') do l = 0, p do k = 0, n do j = 0, m call s_compute_enthalpy(q_prim_vf, pres, rho, gamma, pi_inf, Re, H, alpha, vel, vel_sum, qv, j, k, l) - call s_compute_speed_of_sound(pres, rho, gamma, pi_inf, H, alpha, vel_sum, 0._wp, c, qv) + #:if not MFC_CASE_OPTIMIZATION or jwl_active + if (jwl_idx > 0) then + Y_jwl = min(max(q_prim_vf(jwl_idx)%sf(j, k, l)/max(rho, sgm_eps), 0._wp), 1._wp) + call s_compute_jwl_speed_of_sound(pres, rho, Y_jwl, c) + else + #:endif + call s_compute_speed_of_sound(pres, rho, gamma, pi_inf, H, alpha, vel_sum, 0._wp, c, qv) + #:if not MFC_CASE_OPTIMIZATION or jwl_active + end if + #:endif if (any_non_newtonian) then Re(1) = 0._wp @@ -1228,6 +1239,12 @@ contains & pi_inf, gamma, rho, qv, rhoYks(:), pres, T, & & q_cons_vf(eqn_idx%stress%beg)%sf(j - 2, k, l), & & q_cons_vf(eqn_idx%mom%beg)%sf(j - 2, k, l), G_local) + else if (jwl_idx > 0 .and. jwl_idx <= eqn_idx%cont%end) then + ! Pass the cell's products mass fraction so probes in air or + ! mixed cells do not evaluate the pure-products branch. + call s_compute_pressure(q_cons_vf(eqn_idx%E)%sf(j - 2, k, l), q_cons_vf(eqn_idx%alf)%sf(j - 2, k, l), & + & dyn_p, pi_inf, gamma, rho, qv, rhoYks, pres, T, & + & jwl_Y=q_cons_vf(jwl_idx)%sf(j - 2, k, l)/max(rho, sgm_eps)) else call s_compute_pressure(q_cons_vf(eqn_idx%E)%sf(j - 2, k, l), q_cons_vf(eqn_idx%alf)%sf(j - 2, k, l), & & dyn_p, pi_inf, gamma, rho, qv, rhoYks, pres, T) @@ -1332,6 +1349,10 @@ contains & dyn_p, pi_inf, gamma, rho, qv, rhoYks, pres, T, & & q_cons_vf(eqn_idx%stress%beg)%sf(j - 2, k - 2, l), & & q_cons_vf(eqn_idx%mom%beg)%sf(j - 2, k - 2, l), G_local) + else if (jwl_idx > 0 .and. jwl_idx <= eqn_idx%cont%end) then + call s_compute_pressure(q_cons_vf(eqn_idx%E)%sf(j - 2, k - 2, l), q_cons_vf(eqn_idx%alf)%sf(j - 2, & + & k - 2, l), dyn_p, pi_inf, gamma, rho, qv, rhoYks, pres, T, & + & jwl_Y=q_cons_vf(jwl_idx)%sf(j - 2, k - 2, l)/max(rho, sgm_eps)) else call s_compute_pressure(q_cons_vf(eqn_idx%E)%sf(j - 2, k - 2, l), q_cons_vf(eqn_idx%alf)%sf(j - 2, & & k - 2, l), dyn_p, pi_inf, gamma, rho, qv, rhoYks, pres, T) @@ -1419,6 +1440,11 @@ contains & k - 2, l - 2), dyn_p, pi_inf, gamma, rho, qv, rhoYks, pres, T, & & q_cons_vf(eqn_idx%stress%beg)%sf(j - 2, k - 2, l - 2), & & q_cons_vf(eqn_idx%mom%beg)%sf(j - 2, k - 2, l - 2), G_local) + else if (jwl_idx > 0 .and. jwl_idx <= eqn_idx%cont%end) then + call s_compute_pressure(q_cons_vf(eqn_idx%E)%sf(j - 2, k - 2, l - 2), & + & q_cons_vf(eqn_idx%alf)%sf(j - 2, k - 2, l - 2), dyn_p, pi_inf, gamma, & + & rho, qv, rhoYks, pres, T, jwl_Y=q_cons_vf(jwl_idx)%sf(j - 2, k - 2, & + & l - 2)/max(rho, sgm_eps)) else call s_compute_pressure(q_cons_vf(eqn_idx%E)%sf(j - 2, k - 2, l - 2), & & q_cons_vf(eqn_idx%alf)%sf(j - 2, k - 2, l - 2), dyn_p, pi_inf, gamma, & diff --git a/src/simulation/m_global_parameters.fpp b/src/simulation/m_global_parameters.fpp index 7e22e8736a..f124b24dc5 100644 --- a/src/simulation/m_global_parameters.fpp +++ b/src/simulation/m_global_parameters.fpp @@ -255,6 +255,11 @@ module m_global_parameters real(wp), allocatable, dimension(:) :: gammas, gs_min, pi_infs, ps_inf, cvs, qvs, qvps $:GPU_DECLARE(create='[gammas, gs_min, pi_infs, ps_inf, cvs, qvs, qvps]') + real(wp), allocatable, dimension(:) :: jwl_As, jwl_Bs, jwl_R1s, jwl_R2s, jwl_omegas, jwl_rho0s, jwl_E0s + real(wp), allocatable, dimension(:) :: jwl_air_e0s, jwl_air_rho0s, jwl_air_gammas, jwl_ej_rho_refs, jwl_air_pi_infs + $:GPU_DECLARE(create='[jwl_As, jwl_Bs, jwl_R1s, jwl_R2s, jwl_omegas, jwl_rho0s, jwl_E0s]') + $:GPU_DECLARE(create='[jwl_air_e0s, jwl_air_rho0s, jwl_air_gammas, jwl_ej_rho_refs, jwl_air_pi_infs]') + real(wp) :: mytime !< Current simulation time real(wp) :: finaltime !< Final simulation time type(pres_field), allocatable, dimension(:) :: pb_ts @@ -402,6 +407,8 @@ contains fluid_pp(i)%mu_min = dflt_real fluid_pp(i)%mu_max = dflt_real fluid_pp(i)%mu_bulk = dflt_real + fluid_pp(i)%eos = eos_stiffened_gas + call s_assign_jwl_fluid_defaults(fluid_pp(i)) end do ! Subgrid bubble parameters (bub_pp struct + scalar companions; scalar companions are @@ -865,6 +872,10 @@ contains $:GPU_UPDATE(device='[cont_damage, tau_star, cont_damage_s, alpha_bar]') + $:GPU_UPDATE(device='[jwl_afterburn, jwl_ab_model, jwl_q_ab, jwl_ab_tau, jwl_ab_A, jwl_ab_theta, jwl_ab_n]') + $:GPU_UPDATE(device='[prog_burn, pb_D_cj, pb_width, pb_x_det, pb_y_det, pb_z_det, pb_t_det]') + $:GPU_UPDATE(device='[jwl_reactive, jwl_G, jwl_b_exp]') + $:GPU_UPDATE(device='[hyper_cleaning, hyper_cleaning_speed, hyper_cleaning_tau]') #:if not MFC_CASE_OPTIMIZATION diff --git a/src/simulation/m_jwl_sources.fpp b/src/simulation/m_jwl_sources.fpp new file mode 100644 index 0000000000..eab5b28ac6 --- /dev/null +++ b/src/simulation/m_jwl_sources.fpp @@ -0,0 +1,144 @@ +!> +!! @file +!! @brief JWL reaction energy sources: kinematic program burn and afterburn. + +#:include 'macros.fpp' +#:include 'case.fpp' + +!> @brief Rocflu-style JWL reaction sources (after SPEC_RFLU_ModPBA and SPEC_RFLU_IntegrateChemSrcTerm, Illinois/NCSA license). +!! +!! Program burn: a front expands from the detonation point at pb_D_cj and +!! deposits jwl_Q over a band of width pb_width - exactly Q per unit explosive +!! mass, so no burn-fraction field is needed. +!! +!! Afterburn: advected progress b in [0, 1] caps the release at Y*jwl_q_ab. +!! model 1 (mixing): db/dt = (1-b)*(1-Y)/jwl_ab_tau +!! model 2 (Arrhenius): db/dt = jwl_ab_A*p**jwl_ab_n*(1-b)*(1-Y)*exp(-jwl_ab_theta/T) +!! +!! Reactive burn (JWL++, Souers 2000): advected reaction progress lambda in +!! [0, 1] driven by the local pressure, dlambda/dt = jwl_G*p**jwl_b_exp*(1-lambda), +!! releasing jwl_Q as the explosive reacts. Unlike program burn the front is not +!! prescribed - it self-propagates from a hot spot in the initial condition. +module m_jwl_sources + + use m_derived_types + use m_global_parameters + use m_jwl + + implicit none + + private; public :: s_compute_jwl_sources + +contains + + !> Add JWL program-burn and afterburn sources to the energy (and afterburn progress) right-hand sides. + subroutine s_compute_jwl_sources(q_cons_vf, rhs_vf) + + type(scalar_field), dimension(sys_size), intent(in) :: q_cons_vf + type(scalar_field), dimension(sys_size), intent(inout) :: rhs_vf + real(wp) :: rho, dyn_p, e_sp, Y, b, dbdt, pres, T, c + real(wp) :: q_det, r_det, r_front, lambda, dldt + integer :: i, j, k, l + + if (prog_burn) then + q_det = jwl_E0s(jwl_idx)/jwl_rho0s(jwl_idx) + r_front = pb_D_cj*(mytime - pb_t_det) + if (r_front > 0._wp) then + $:GPU_PARALLEL_LOOP(collapse=3, private='[r_det]') + do l = 0, p + do k = 0, n + do j = 0, m + r_det = (x_cc(j) - pb_x_det)**2._wp + if (n > 0) r_det = r_det + (y_cc(k) - pb_y_det)**2._wp + if (p > 0) r_det = r_det + (z_cc(l) - pb_z_det)**2._wp + r_det = sqrt(r_det) + if (r_det < r_front .and. r_det >= r_front - pb_width) then + rhs_vf(eqn_idx%E)%sf(j, k, l) = rhs_vf(eqn_idx%E)%sf(j, k, l) + q_cons_vf(jwl_idx)%sf(j, k, & + & l)*q_det*pb_D_cj/pb_width + end if + end do + end do + end do + $:END_GPU_PARALLEL_LOOP() + end if + end if + + if (jwl_afterburn) then + $:GPU_PARALLEL_LOOP(collapse=3, private='[i, rho, dyn_p, e_sp, Y, b, dbdt, pres, T, c]') + do l = 0, p + do k = 0, n + do j = 0, m + rho = 0._wp + $:GPU_LOOP(parallelism='[seq]') + do i = 1, eqn_idx%cont%end + rho = rho + q_cons_vf(i)%sf(j, k, l) + end do + rho = max(rho, sgm_eps) + Y = min(max(q_cons_vf(jwl_idx)%sf(j, k, l)/rho, 0._wp), 1._wp) + b = min(max(q_cons_vf(eqn_idx%abn)%sf(j, k, l), 0._wp), 1._wp) + + ! Both models vanish in the pure-products and pure-air limits + ! through the Y*(1 - Y) structure, and saturate as b -> 1. + if (Y*(1._wp - Y)*(1._wp - b) > sgm_eps) then + if (jwl_ab_model == 1) then + dbdt = (1._wp - b)*(1._wp - Y)/jwl_ab_tau + else + dyn_p = 0._wp + $:GPU_LOOP(parallelism='[seq]') + do i = eqn_idx%mom%beg, eqn_idx%mom%end + dyn_p = dyn_p + 0.5_wp*q_cons_vf(i)%sf(j, k, l)**2._wp/rho + end do + e_sp = (q_cons_vf(eqn_idx%E)%sf(j, k, l) - dyn_p)/rho + call s_jwl_mix_state_er(rho, e_sp, Y, jwl_idx, pres, T, c) + dbdt = jwl_ab_A*pres**jwl_ab_n*(1._wp - b)*(1._wp - Y)*exp(-jwl_ab_theta/T) + end if + rhs_vf(eqn_idx%abn)%sf(j, k, l) = rhs_vf(eqn_idx%abn)%sf(j, k, l) + dbdt + rhs_vf(eqn_idx%E)%sf(j, k, l) = rhs_vf(eqn_idx%E)%sf(j, k, l) + q_cons_vf(jwl_idx)%sf(j, k, & + & l)*jwl_q_ab*dbdt + end if + end do + end do + end do + $:END_GPU_PARALLEL_LOOP() + end if + + if (jwl_reactive) then + q_det = jwl_E0s(jwl_idx)/jwl_rho0s(jwl_idx) + $:GPU_PARALLEL_LOOP(collapse=3, private='[i, rho, dyn_p, e_sp, Y, lambda, dldt, pres, T, c]') + do l = 0, p + do k = 0, n + do j = 0, m + rho = 0._wp + $:GPU_LOOP(parallelism='[seq]') + do i = 1, eqn_idx%cont%end + rho = rho + q_cons_vf(i)%sf(j, k, l) + end do + rho = max(rho, sgm_eps) + Y = min(max(q_cons_vf(jwl_idx)%sf(j, k, l)/rho, 0._wp), 1._wp) + lambda = min(max(q_cons_vf(eqn_idx%rxn)%sf(j, k, l), 0._wp), 1._wp) + + ! Pressure-driven reaction, active only in unreacted explosive. + if (Y*(1._wp - lambda) > sgm_eps) then + dyn_p = 0._wp + $:GPU_LOOP(parallelism='[seq]') + do i = eqn_idx%mom%beg, eqn_idx%mom%end + dyn_p = dyn_p + 0.5_wp*q_cons_vf(i)%sf(j, k, l)**2._wp/rho + end do + e_sp = (q_cons_vf(eqn_idx%E)%sf(j, k, l) - dyn_p)/rho + call s_jwl_mix_state_er(rho, e_sp, Y, jwl_idx, pres, T, c) + dldt = jwl_G*pres**jwl_b_exp*(1._wp - lambda) + ! Clamp so lambda cannot overshoot 1 within an RK substep. + dldt = min(dldt, (1._wp - lambda)/dt) + rhs_vf(eqn_idx%rxn)%sf(j, k, l) = rhs_vf(eqn_idx%rxn)%sf(j, k, l) + dldt + rhs_vf(eqn_idx%E)%sf(j, k, l) = rhs_vf(eqn_idx%E)%sf(j, k, l) + q_cons_vf(jwl_idx)%sf(j, k, & + & l)*q_det*dldt + end if + end do + end do + end do + $:END_GPU_PARALLEL_LOOP() + end if + + end subroutine s_compute_jwl_sources + +end module m_jwl_sources diff --git a/src/simulation/m_rhs.fpp b/src/simulation/m_rhs.fpp index 0ab59a8454..0cc0d9f9fb 100644 --- a/src/simulation/m_rhs.fpp +++ b/src/simulation/m_rhs.fpp @@ -32,6 +32,7 @@ module m_rhs use m_helper use m_surface_tension use m_body_forces + use m_jwl_sources use m_chemistry use m_igr use m_thinc @@ -740,7 +741,7 @@ contains end if ! Viscous stress contribution to RHS - if (viscous .or. surface_tension .or. chem_params%diffusion) then + if (viscous .or. surface_tension .or. jwl_afterburn .or. jwl_reactive .or. chem_params%diffusion) then call nvtxStartRange("RHS-ADD-PHYSICS") call s_compute_additional_physics_rhs(id, q_prim_qp%vf, rhs_vf, flux_src_n(id)%vf, dq_prim_dx_qp(1)%vf, & & dq_prim_dy_qp(1)%vf, dq_prim_dz_qp(1)%vf) @@ -831,6 +832,10 @@ contains if (cont_damage) call s_compute_damage_state(q_cons_qp%vf, rhs_vf) + #:if not MFC_CASE_OPTIMIZATION or jwl_active + if (prog_burn .or. jwl_afterburn .or. jwl_reactive) call s_compute_jwl_sources(q_cons_qp%vf, rhs_vf) + #:endif + ! END: Additional physics and source terms if (run_time_info .or. probe_wrt .or. ib .or. bubbles_lagrange) then @@ -1360,6 +1365,34 @@ contains $:END_GPU_PARALLEL_LOOP() end if + if (jwl_afterburn) then + $:GPU_PARALLEL_LOOP(private='[j, k, l]', collapse=3) + do l = 0, p + do k = 0, n + do j = 0, m + rhs_vf(eqn_idx%abn)%sf(j, k, l) = rhs_vf(eqn_idx%abn)%sf(j, k, & + & l) + 1._wp/dx(j)*q_prim_vf(eqn_idx%abn)%sf(j, k, l)*(flux_src_n_in(eqn_idx%adv%beg)%sf(j, k, & + & l) - flux_src_n_in(eqn_idx%adv%beg)%sf(j - 1, k, l)) + end do + end do + end do + $:END_GPU_PARALLEL_LOOP() + end if + + if (jwl_reactive) then + $:GPU_PARALLEL_LOOP(private='[j, k, l]', collapse=3) + do l = 0, p + do k = 0, n + do j = 0, m + rhs_vf(eqn_idx%rxn)%sf(j, k, l) = rhs_vf(eqn_idx%rxn)%sf(j, k, & + & l) + 1._wp/dx(j)*q_prim_vf(eqn_idx%rxn)%sf(j, k, l)*(flux_src_n_in(eqn_idx%adv%beg)%sf(j, k, & + & l) - flux_src_n_in(eqn_idx%adv%beg)%sf(j - 1, k, l)) + end do + end do + end do + $:END_GPU_PARALLEL_LOOP() + end if + if ((surface_tension .or. viscous) .or. chem_params%diffusion) then $:GPU_PARALLEL_LOOP(private='[j, k, l]', collapse=3) do l = 0, p @@ -1406,6 +1439,34 @@ contains $:END_GPU_PARALLEL_LOOP() end if + if (jwl_afterburn) then + $:GPU_PARALLEL_LOOP(private='[j, k, l]', collapse=3) + do l = 0, p + do k = 0, n + do j = 0, m + rhs_vf(eqn_idx%abn)%sf(j, k, l) = rhs_vf(eqn_idx%abn)%sf(j, k, & + & l) + 1._wp/dy(k)*q_prim_vf(eqn_idx%abn)%sf(j, k, l)*(flux_src_n_in(eqn_idx%adv%beg)%sf(j, k, & + & l) - flux_src_n_in(eqn_idx%adv%beg)%sf(j, k - 1, l)) + end do + end do + end do + $:END_GPU_PARALLEL_LOOP() + end if + + if (jwl_reactive) then + $:GPU_PARALLEL_LOOP(private='[j, k, l]', collapse=3) + do l = 0, p + do k = 0, n + do j = 0, m + rhs_vf(eqn_idx%rxn)%sf(j, k, l) = rhs_vf(eqn_idx%rxn)%sf(j, k, & + & l) + 1._wp/dy(k)*q_prim_vf(eqn_idx%rxn)%sf(j, k, l)*(flux_src_n_in(eqn_idx%adv%beg)%sf(j, k, & + & l) - flux_src_n_in(eqn_idx%adv%beg)%sf(j, k - 1, l)) + end do + end do + end do + $:END_GPU_PARALLEL_LOOP() + end if + if (cyl_coord .and. ((bc_y%beg == -2) .or. (bc_y%beg == -14))) then if (viscous) then if (p > 0) then @@ -1537,6 +1598,34 @@ contains $:END_GPU_PARALLEL_LOOP() end if + if (jwl_afterburn) then + $:GPU_PARALLEL_LOOP(private='[j, k, l]', collapse=3) + do l = 0, p + do k = 0, n + do j = 0, m + rhs_vf(eqn_idx%abn)%sf(j, k, l) = rhs_vf(eqn_idx%abn)%sf(j, k, & + & l) + 1._wp/dz(l)*q_prim_vf(eqn_idx%abn)%sf(j, k, l)*(flux_src_n_in(eqn_idx%adv%beg)%sf(j, k, & + & l) - flux_src_n_in(eqn_idx%adv%beg)%sf(j, k, l - 1)) + end do + end do + end do + $:END_GPU_PARALLEL_LOOP() + end if + + if (jwl_reactive) then + $:GPU_PARALLEL_LOOP(private='[j, k, l]', collapse=3) + do l = 0, p + do k = 0, n + do j = 0, m + rhs_vf(eqn_idx%rxn)%sf(j, k, l) = rhs_vf(eqn_idx%rxn)%sf(j, k, & + & l) + 1._wp/dz(l)*q_prim_vf(eqn_idx%rxn)%sf(j, k, l)*(flux_src_n_in(eqn_idx%adv%beg)%sf(j, k, & + & l) - flux_src_n_in(eqn_idx%adv%beg)%sf(j, k, l - 1)) + end do + end do + end do + $:END_GPU_PARALLEL_LOOP() + end if + if ((surface_tension .or. viscous) .or. chem_params%diffusion) then $:GPU_PARALLEL_LOOP(private='[i, j, k, l]', collapse=3) do l = 0, p diff --git a/src/simulation/m_riemann_solver_hll.fpp b/src/simulation/m_riemann_solver_hll.fpp index 36c5c3216c..78078d33a3 100644 --- a/src/simulation/m_riemann_solver_hll.fpp +++ b/src/simulation/m_riemann_solver_hll.fpp @@ -12,6 +12,7 @@ module m_riemann_solver_hll use m_derived_types use m_global_parameters use m_variables_conversion + use m_jwl use m_constants, only: riemann_solver_hll, riemann_solver_hllc, riemann_solver_lax_friedrichs, avg_state_roe, & & avg_state_arithmetic, wave_speeds_direct, wave_speeds_pressure use m_chemistry @@ -59,6 +60,7 @@ contains real(wp) :: rho_L, rho_R real(wp) :: pres_L, pres_R real(wp) :: E_L, E_R + real(wp) :: e_jwl_L, e_jwl_R, Y_jwl_L, Y_jwl_R real(wp) :: H_L, H_R real(wp) :: Cp_avg, Cv_avg, T_avg, eps, c_sum_Yi_Phi real(wp) :: T_L, T_R @@ -120,8 +122,8 @@ contains & Y_L, Y_R, MW_L, MW_R, R_gas_L, R_gas_R, Cp_L, Cp_R, Cv_L, Cv_R, Gamm_L, Gamm_R, gamma_L, & & gamma_R, pi_inf_L, pi_inf_R, qv_L, qv_R, qv_avg, c_L, c_R, G_L, G_R, rho_avg, H_avg, c_avg, & & gamma_avg, ptilde_L, ptilde_R, vel_L_rms, vel_R_rms, vel_avg_rms, Ms_L, Ms_R, pres_SL, & - & pres_SR, alpha_L_sum, alpha_R_sum, flux_tau_L, flux_tau_R, s_M, s_P, xi_M, xi_P]', & - & copyin='[norm_dir]', firstprivate='[Re_size_loc1, Re_size_loc2]') + & pres_SR, alpha_L_sum, alpha_R_sum, flux_tau_L, flux_tau_R, s_M, s_P, xi_M, xi_P, e_jwl_L, & + & e_jwl_R, Y_jwl_L, Y_jwl_R]', copyin='[norm_dir]', firstprivate='[Re_size_loc1, Re_size_loc2]') do l = ${Z_BND}$%beg, ${Z_BND}$%end do k = ${Y_BND}$%beg, ${Y_BND}$%end do j = ${X_BND}$%beg, ${X_BND}$%end @@ -316,9 +318,17 @@ contains H_L = (E_L + pres_L - pres_mag%L)/rho_L ! stagnation enthalpy here excludes magnetic energy (only used to find speed of sound) H_R = (E_R + pres_R - pres_mag%R)/rho_R + #:if not MFC_CASE_OPTIMIZATION or jwl_active + else if (jwl_idx > 0 .and. model_eqns == model_eqns_5eq) then + Y_jwl_L = min(max(alpha_rho_L(jwl_idx)/max(rho_L, sgm_eps), 0._wp), 1._wp) + Y_jwl_R = min(max(alpha_rho_R(jwl_idx)/max(rho_R, sgm_eps), 0._wp), 1._wp) + @:JWL_RECONSTRUCT_ENERGY() + H_L = (E_L + pres_L)/rho_L + H_R = (E_R + pres_R)/rho_R + #:endif else - E_L = gamma_L*pres_L + pi_inf_L + 5.e-1*rho_L*vel_L_rms + qv_L - E_R = gamma_R*pres_R + pi_inf_R + 5.e-1*rho_R*vel_R_rms + qv_R + E_L = gamma_L*pres_L + pi_inf_L + 5.e-1_wp*rho_L*vel_L_rms + qv_L + E_R = gamma_R*pres_R + pi_inf_R + 5.e-1_wp*rho_R*vel_R_rms + qv_R H_L = (E_L + pres_L)/rho_L H_R = (E_R + pres_R)/rho_R end if @@ -357,17 +367,35 @@ contains @:compute_average_state() - call s_compute_speed_of_sound(pres_L, rho_L, gamma_L, pi_inf_L, H_L, alpha_L, vel_L_rms, 0._wp, c_L, & - & qv_L) + #:if not MFC_CASE_OPTIMIZATION or jwl_active + if (jwl_idx > 0) then + call s_compute_jwl_speed_of_sound(pres_L, rho_L, Y_jwl_L, c_L) + call s_compute_jwl_speed_of_sound(pres_R, rho_R, Y_jwl_R, c_R) + else + #:endif + call s_compute_speed_of_sound(pres_L, rho_L, gamma_L, pi_inf_L, H_L, alpha_L, vel_L_rms, 0._wp, & + & c_L, qv_L) - call s_compute_speed_of_sound(pres_R, rho_R, gamma_R, pi_inf_R, H_R, alpha_R, vel_R_rms, 0._wp, c_R, & - & qv_R) + call s_compute_speed_of_sound(pres_R, rho_R, gamma_R, pi_inf_R, H_R, alpha_R, vel_R_rms, 0._wp, & + & c_R, qv_R) + #:if not MFC_CASE_OPTIMIZATION or jwl_active + end if + #:endif !> The computation of c_avg does not require all the variables, and therefore the non '_avg' ! variables are placeholders to call the subroutine. - call s_compute_speed_of_sound(pres_R, rho_avg, gamma_avg, pi_inf_R, H_avg, alpha_R, vel_avg_rms, & - & c_sum_Yi_Phi, c_avg, qv_avg) + #:if not MFC_CASE_OPTIMIZATION or jwl_active + if (jwl_idx > 0) then + call s_compute_jwl_speed_of_sound(5.e-1_wp*(pres_L + pres_R), rho_avg, & + & 5.e-1_wp*(Y_jwl_L + Y_jwl_R), c_avg) + else + #:endif + call s_compute_speed_of_sound(pres_R, rho_avg, gamma_avg, pi_inf_R, H_avg, alpha_R, vel_avg_rms, & + & c_sum_Yi_Phi, c_avg, qv_avg) + #:if not MFC_CASE_OPTIMIZATION or jwl_active + end if + #:endif if (mhd) then call s_compute_fast_magnetosonic_speed(rho_L, c_L, B%L, norm_dir, c_fast%L, H_L) diff --git a/src/simulation/m_riemann_solver_hllc.fpp b/src/simulation/m_riemann_solver_hllc.fpp index 0a7dade518..c0bc96b40e 100644 --- a/src/simulation/m_riemann_solver_hllc.fpp +++ b/src/simulation/m_riemann_solver_hllc.fpp @@ -12,6 +12,7 @@ module m_riemann_solver_hllc use m_derived_types use m_global_parameters use m_variables_conversion + use m_jwl use m_bubbles use m_constants, only: riemann_solver_hll, riemann_solver_hllc, riemann_solver_lax_friedrichs, model_eqns_5eq, & & model_eqns_6eq, model_eqns_4eq, avg_state_roe, avg_state_arithmetic, wave_speeds_direct, wave_speeds_pressure @@ -56,6 +57,7 @@ contains real(wp) :: rho_L, rho_R real(wp) :: pres_L, pres_R real(wp) :: E_L, E_R + real(wp) :: e_jwl_L, e_jwl_R real(wp) :: H_L, H_R #:if not MFC_CASE_OPTIMIZATION and USING_AMD real(wp), dimension(10) :: Ys_L, Ys_R, Xs_L, Xs_R, Gamma_iL, Gamma_iR, Cp_iL, Cp_iR @@ -72,6 +74,7 @@ contains real(wp) :: Cv_L, Cv_R real(wp) :: Gamm_L, Gamm_R real(wp) :: Y_L, Y_R + real(wp) :: Y_jwl_L, Y_jwl_R real(wp) :: gamma_L, gamma_R real(wp) :: pi_inf_L, pi_inf_R real(wp) :: qv_L, qv_R @@ -243,6 +246,7 @@ contains end do end if + ! Six-equation model: JWL (five-equation only) never reaches this loop. E_L = gamma_L*pres_L + pi_inf_L + 5.e-1_wp*rho_L*vel_L_rms + qv_L E_R = gamma_R*pres_R + pi_inf_R + 5.e-1_wp*rho_R*vel_R_rms + qv_R @@ -512,6 +516,18 @@ contains & eqn_idx%c) + xi_P*qR_prim_rsx_vf(${SF(' + 1')}$, eqn_idx%c))*s_S end if + ! JWL afterburn progress flux (advected with the flow, color-function treatment) + if (jwl_afterburn) then + flux_rsx_vf(${SF('')}$, eqn_idx%abn) = (xi_M*qL_prim_rsx_vf(${SF('')}$, & + & eqn_idx%abn) + xi_P*qR_prim_rsx_vf(${SF(' + 1')}$, eqn_idx%abn))*s_S + end if + + ! JWL++ reaction progress flux + if (jwl_reactive) then + flux_rsx_vf(${SF('')}$, eqn_idx%rxn) = (xi_M*qL_prim_rsx_vf(${SF('')}$, & + & eqn_idx%rxn) + xi_P*qR_prim_rsx_vf(${SF(' + 1')}$, eqn_idx%rxn))*s_S + end if + ! Geometrical source flux for cylindrical coordinates #:if (NORM_DIR == 2) if (cyl_coord) then @@ -613,6 +629,7 @@ contains pres_L = qL_prim_rsx_vf(${SF('')}$, eqn_idx%E) pres_R = qR_prim_rsx_vf(${SF(' + 1')}$, eqn_idx%E) + ! Four-equation model: JWL (five-equation only) never reaches this loop. E_L = gamma_L*pres_L + pi_inf_L + 5.e-1_wp*rho_L*vel_L_rms + qv_L E_R = gamma_R*pres_R + pi_inf_R + 5.e-1_wp*rho_R*vel_R_rms + qv_R @@ -780,10 +797,11 @@ contains & vel_R, rho_avg, alpha_L, alpha_R, h_avg, gamma_avg, Re_L, Re_R, pcorr, zcoef, rho_L, & & rho_R, pres_L, pres_R, E_L, E_R, H_L, H_R, gamma_L, gamma_R, pi_inf_L, pi_inf_R, qv_L, & & qv_R, qv_avg, c_L, c_R, c_avg, vel_L_rms, vel_R_rms, vel_avg_rms, vel_L_tmp, vel_R_tmp, & - & Ms_L, Ms_R, pres_SL, pres_SR, alpha_L_sum, alpha_R_sum, s_L, s_R, s_M, s_P, s_S, xi_M, & - & xi_P, xi_L, xi_R, xi_L_m1, xi_R_m1, xi_MP, xi_PP, nbub_L, nbub_R, PbwR3Lbar, PbwR3Rbar, & - & R3Lbar, R3Rbar, R3V2Lbar, R3V2Rbar, Ys_L, Ys_R, Cp_iL, Cp_iR, Xs_L, Xs_R, Gamma_iL, & - & Gamma_iR, Yi_avg, Phi_avg, h_iL, h_iR, h_avg_2]', firstprivate='[Re_size_loc1, Re_size_loc2]') + & Y_L, Y_R, Ms_L, Ms_R, pres_SL, pres_SR, alpha_L_sum, alpha_R_sum, s_L, s_R, s_M, s_P, & + & s_S, xi_M, xi_P, xi_L, xi_R, xi_L_m1, xi_R_m1, xi_MP, xi_PP, nbub_L, nbub_R, PbwR3Lbar, & + & PbwR3Rbar, R3Lbar, R3Rbar, R3V2Lbar, R3V2Rbar, Ys_L, Ys_R, Cp_iL, Cp_iR, Xs_L, Xs_R, & + & Gamma_iL, Gamma_iR, Yi_avg, Phi_avg, h_iL, h_iR, h_avg_2]', & + & firstprivate='[Re_size_loc1, Re_size_loc2]') do l = ${Z_BND}$%beg, ${Z_BND}$%end do k = ${Y_BND}$%beg, ${Y_BND}$%end do j = ${X_BND}$%beg, ${X_BND}$%end @@ -872,6 +890,7 @@ contains pres_L = qL_prim_rsx_vf(${SF('')}$, eqn_idx%E) pres_R = qR_prim_rsx_vf(${SF(' + 1')}$, eqn_idx%E) + ! Bubbles (five-equation): JWL is excluded from bubbles_euler, so this loop never sees it. E_L = gamma_L*pres_L + pi_inf_L + 5.e-1_wp*rho_L*vel_L_rms E_R = gamma_R*pres_R + pi_inf_R + 5.e-1_wp*rho_R*vel_R_rms @@ -1180,7 +1199,8 @@ contains & vel_R, Re_L, Re_R, alpha_L, alpha_R, s_L, s_R, s_S, vel_avg_rms, pcorr, zcoef, & & vel_L_tmp, vel_R_tmp, Ys_L, Ys_R, Xs_L, Xs_R, Gamma_iL, Gamma_iR, Cp_iL, Cp_iR, & & tau_e_L, tau_e_R, xi_field_L, xi_field_R, Yi_avg, Phi_avg, h_iL, h_iR, h_avg_2, G_L, & - & G_R, c_sum_Yi_Phi, flux_ene_e]', copyin='[is1, is2, is3]', firstprivate='[Re_size_loc1, Re_size_loc2]') + & G_R, c_sum_Yi_Phi, flux_ene_e, e_jwl_L, e_jwl_R, Y_jwl_L, Y_jwl_R]', copyin='[is1, is2, & + & is3]', firstprivate='[Re_size_loc1, Re_size_loc2]') do l = ${Z_BND}$%beg, ${Z_BND}$%end do k = ${Y_BND}$%beg, ${Y_BND}$%end do j = ${X_BND}$%beg, ${X_BND}$%end @@ -1313,10 +1333,18 @@ contains E_R = rho_R*E_R + 5.e-1*rho_R*vel_R_rms H_L = (E_L + pres_L)/rho_L H_R = (E_R + pres_R)/rho_R + #:if not MFC_CASE_OPTIMIZATION or jwl_active + else if (jwl_idx > 0 .and. model_eqns == model_eqns_5eq) then + Y_jwl_L = min(max(qL_prim_rsx_vf(${SF('')}$, jwl_idx)/max(rho_L, sgm_eps), 0._wp), 1._wp) + Y_jwl_R = min(max(qR_prim_rsx_vf(${SF(' + 1')}$, jwl_idx)/max(rho_R, sgm_eps), 0._wp), & + & 1._wp) + @:JWL_RECONSTRUCT_ENERGY() + H_L = (E_L + pres_L)/rho_L + H_R = (E_R + pres_R)/rho_R + #:endif else - E_L = gamma_L*pres_L + pi_inf_L + 5.e-1*rho_L*vel_L_rms + qv_L - E_R = gamma_R*pres_R + pi_inf_R + 5.e-1*rho_R*vel_R_rms + qv_R - + E_L = gamma_L*pres_L + pi_inf_L + 5.e-1_wp*rho_L*vel_L_rms + qv_L + E_R = gamma_R*pres_R + pi_inf_R + 5.e-1_wp*rho_R*vel_R_rms + qv_R H_L = (E_L + pres_L)/rho_L H_R = (E_R + pres_R)/rho_R end if @@ -1382,16 +1410,34 @@ contains @:compute_average_state() - call s_compute_speed_of_sound(pres_L, rho_L, gamma_L, pi_inf_L, H_L, alpha_L, vel_L_rms, 0._wp, & - & c_L, qv_L) + #:if not MFC_CASE_OPTIMIZATION or jwl_active + if (jwl_idx > 0) then + call s_compute_jwl_speed_of_sound(pres_L, rho_L, Y_jwl_L, c_L) + call s_compute_jwl_speed_of_sound(pres_R, rho_R, Y_jwl_R, c_R) + else + #:endif + call s_compute_speed_of_sound(pres_L, rho_L, gamma_L, pi_inf_L, H_L, alpha_L, vel_L_rms, & + & 0._wp, c_L, qv_L) - call s_compute_speed_of_sound(pres_R, rho_R, gamma_R, pi_inf_R, H_R, alpha_R, vel_R_rms, 0._wp, & - & c_R, qv_R) + call s_compute_speed_of_sound(pres_R, rho_R, gamma_R, pi_inf_R, H_R, alpha_R, vel_R_rms, & + & 0._wp, c_R, qv_R) + #:if not MFC_CASE_OPTIMIZATION or jwl_active + end if + #:endif !> The computation of c_avg does not require all the variables, and therefore the non '_avg' ! variables are placeholders to call the subroutine. - call s_compute_speed_of_sound(pres_R, rho_avg, gamma_avg, pi_inf_R, H_avg, alpha_R, vel_avg_rms, & - & c_sum_Yi_Phi, c_avg, qv_avg) + #:if not MFC_CASE_OPTIMIZATION or jwl_active + if (jwl_idx > 0) then + call s_compute_jwl_speed_of_sound(5.e-1_wp*(pres_L + pres_R), rho_avg, & + & 5.e-1_wp*(Y_jwl_L + Y_jwl_R), c_avg) + else + #:endif + call s_compute_speed_of_sound(pres_R, rho_avg, gamma_avg, pi_inf_R, H_avg, alpha_R, & + & vel_avg_rms, c_sum_Yi_Phi, c_avg, qv_avg) + #:if not MFC_CASE_OPTIMIZATION or jwl_active + end if + #:endif if (viscous) then if (chemistry) then @@ -1553,6 +1599,22 @@ contains & + xi_P*qR_prim_rsx_vf(${SF(' + 1')}$, eqn_idx%c)*(vel_R(dir_idx(1)) + s_P*xi_R_m1) end if + ! JWL afterburn progress flux (advected with the flow, color-function treatment) + if (jwl_afterburn) then + flux_rsx_vf(${SF('')}$, eqn_idx%abn) = xi_M*qL_prim_rsx_vf(${SF('')}$, & + & eqn_idx%abn)*(vel_L(dir_idx(1)) + s_M*xi_L_m1) & + & + xi_P*qR_prim_rsx_vf(${SF(' + 1')}$, & + & eqn_idx%abn)*(vel_R(dir_idx(1)) + s_P*xi_R_m1) + end if + + ! JWL++ reaction progress flux + if (jwl_reactive) then + flux_rsx_vf(${SF('')}$, eqn_idx%rxn) = xi_M*qL_prim_rsx_vf(${SF('')}$, & + & eqn_idx%rxn)*(vel_L(dir_idx(1)) + s_M*xi_L_m1) & + & + xi_P*qR_prim_rsx_vf(${SF(' + 1')}$, & + & eqn_idx%rxn)*(vel_R(dir_idx(1)) + s_P*xi_R_m1) + end if + ! Hyperelastic reference map flux for material deformation tracking if (hyperelasticity) then $:GPU_LOOP(parallelism='[seq]') diff --git a/src/simulation/m_riemann_solver_lf.fpp b/src/simulation/m_riemann_solver_lf.fpp index 040cb0dfac..964d3eeb59 100644 --- a/src/simulation/m_riemann_solver_lf.fpp +++ b/src/simulation/m_riemann_solver_lf.fpp @@ -12,6 +12,7 @@ module m_riemann_solver_lf use m_derived_types use m_global_parameters use m_variables_conversion + use m_jwl use m_constants, only: riemann_solver_hll, riemann_solver_hllc, riemann_solver_lax_friedrichs use m_thermochem, only: gas_constant, get_mixture_molecular_weight, get_mixture_specific_heat_cv_mass, & & get_mixture_energy_mass, get_species_specific_heats_r, get_mixture_specific_heat_cp_mass, molecular_weights @@ -59,6 +60,7 @@ contains real(wp) :: rho_L, rho_R real(wp) :: pres_L, pres_R real(wp) :: E_L, E_R + real(wp) :: e_jwl_L, e_jwl_R, Y_jwl_L, Y_jwl_R real(wp) :: H_L, H_R real(wp) :: Cp_avg, Cv_avg, T_avg, eps, c_sum_Yi_Phi real(wp) :: T_L, T_R @@ -121,7 +123,7 @@ contains & rho_L, rho_R, gamma_L, gamma_R, pi_inf_L, pi_inf_R, qv_L, qv_R, c_L, c_R, E_L, E_R, H_L, & & H_R, ptilde_L, ptilde_R, s_M, s_P, xi_M, xi_P, Cp_avg, Cv_avg, T_avg, eps, c_sum_Yi_Phi, & & Cp_L, Cp_R, Cv_L, Cv_R, R_gas_L, R_gas_R, MW_L, MW_R, T_L, T_R, Y_L, Y_R, Gamm_L, Gamm_R, & - & flux_tau_L, flux_tau_R]', firstprivate='[Re_size_loc1, Re_size_loc2]') + & flux_tau_L, flux_tau_R, e_jwl_L, e_jwl_R, Y_jwl_L, Y_jwl_R]', firstprivate='[Re_size_loc1, Re_size_loc2]') do l = ${Z_BND}$%beg, ${Z_BND}$%end do k = ${Y_BND}$%beg, ${Y_BND}$%end do j = ${X_BND}$%beg, ${X_BND}$%end @@ -314,9 +316,17 @@ contains H_L = (E_L + pres_L - pres_mag%L)/rho_L ! stagnation enthalpy here excludes magnetic energy (only used to find speed of sound) H_R = (E_R + pres_R - pres_mag%R)/rho_R + #:if not MFC_CASE_OPTIMIZATION or jwl_active + else if (jwl_idx > 0 .and. model_eqns == model_eqns_5eq) then + Y_jwl_L = min(max(alpha_rho_L(jwl_idx)/max(rho_L, sgm_eps), 0._wp), 1._wp) + Y_jwl_R = min(max(alpha_rho_R(jwl_idx)/max(rho_R, sgm_eps), 0._wp), 1._wp) + @:JWL_RECONSTRUCT_ENERGY() + H_L = (E_L + pres_L)/rho_L + H_R = (E_R + pres_R)/rho_R + #:endif else - E_L = gamma_L*pres_L + pi_inf_L + 5.e-1*rho_L*vel_L_rms + qv_L - E_R = gamma_R*pres_R + pi_inf_R + 5.e-1*rho_R*vel_R_rms + qv_R + E_L = gamma_L*pres_L + pi_inf_L + 5.e-1_wp*rho_L*vel_L_rms + qv_L + E_R = gamma_R*pres_R + pi_inf_R + 5.e-1_wp*rho_R*vel_R_rms + qv_R H_L = (E_L + pres_L)/rho_L H_R = (E_R + pres_R)/rho_R end if @@ -352,11 +362,20 @@ contains end do end if - call s_compute_speed_of_sound(pres_L, rho_L, gamma_L, pi_inf_L, H_L, alpha_L, vel_L_rms, 0._wp, c_L, & - & qv_L) + #:if not MFC_CASE_OPTIMIZATION or jwl_active + if (jwl_idx > 0) then + call s_compute_jwl_speed_of_sound(pres_L, rho_L, Y_jwl_L, c_L) + call s_compute_jwl_speed_of_sound(pres_R, rho_R, Y_jwl_R, c_R) + else + #:endif + call s_compute_speed_of_sound(pres_L, rho_L, gamma_L, pi_inf_L, H_L, alpha_L, vel_L_rms, 0._wp, & + & c_L, qv_L) - call s_compute_speed_of_sound(pres_R, rho_R, gamma_R, pi_inf_R, H_R, alpha_R, vel_R_rms, 0._wp, c_R, & - & qv_R) + call s_compute_speed_of_sound(pres_R, rho_R, gamma_R, pi_inf_R, H_R, alpha_R, vel_R_rms, 0._wp, & + & c_R, qv_R) + #:if not MFC_CASE_OPTIMIZATION or jwl_active + end if + #:endif if (mhd) then call s_compute_fast_magnetosonic_speed(rho_L, c_L, B%L, norm_dir, c_fast%L, H_L) diff --git a/src/simulation/m_time_steppers.fpp b/src/simulation/m_time_steppers.fpp index 82a0f3c4a3..e33c3e330d 100644 --- a/src/simulation/m_time_steppers.fpp +++ b/src/simulation/m_time_steppers.fpp @@ -10,6 +10,7 @@ module m_time_steppers use m_derived_types use m_global_parameters + use m_jwl, only: jwl_idx use m_rhs use m_pressure_relaxation use m_data_output @@ -273,6 +274,18 @@ contains @:ACC_SETUP_SFs(q_prim_vf(eqn_idx%damage)) end if + if (jwl_afterburn) then + @:ALLOCATE(q_prim_vf(eqn_idx%abn)%sf(idwbuff(1)%beg:idwbuff(1)%end, idwbuff(2)%beg:idwbuff(2)%end, & + & idwbuff(3)%beg:idwbuff(3)%end)) + @:ACC_SETUP_SFs(q_prim_vf(eqn_idx%abn)) + end if + + if (jwl_reactive) then + @:ALLOCATE(q_prim_vf(eqn_idx%rxn)%sf(idwbuff(1)%beg:idwbuff(1)%end, idwbuff(2)%beg:idwbuff(2)%end, & + & idwbuff(3)%beg:idwbuff(3)%end)) + @:ACC_SETUP_SFs(q_prim_vf(eqn_idx%rxn)) + end if + if (hyper_cleaning) then @:ALLOCATE(q_prim_vf(eqn_idx%psi)%sf(idwbuff(1)%beg:idwbuff(1)%end, idwbuff(2)%beg:idwbuff(2)%end, & & idwbuff(3)%beg:idwbuff(3)%end)) @@ -635,6 +648,7 @@ contains real(wp) :: qv !< Cell-avg. fluid reference energy real(wp) :: c !< Cell-avg. sound speed real(wp) :: H !< Cell-avg. enthalpy + real(wp) :: Y_jwl !< Cell-avg. JWL mass fraction real(wp), dimension(2) :: Re !< Cell-avg. Reynolds numbers real(wp) :: dt_local integer :: j, k, l !< Generic loop iterators @@ -644,7 +658,7 @@ contains call s_convert_conservative_to_primitive_variables(q_cons_ts(1)%vf, q_T_sf, q_prim_vf, idwint) end if - $:GPU_PARALLEL_LOOP(collapse=3, private='[vel, alpha, Re, rho, vel_sum, pres, gamma, pi_inf, c, H, qv, fl]') + $:GPU_PARALLEL_LOOP(collapse=3, private='[vel, alpha, Re, rho, vel_sum, pres, gamma, pi_inf, c, H, qv, Y_jwl, fl]') do l = 0, p do k = 0, n do j = 0, m @@ -655,7 +669,16 @@ contains end if ! Compute mixture sound speed - call s_compute_speed_of_sound(pres, rho, gamma, pi_inf, H, alpha, vel_sum, 0._wp, c, qv) + #:if not MFC_CASE_OPTIMIZATION or jwl_active + if (jwl_idx > 0) then + Y_jwl = min(max(q_prim_vf(jwl_idx)%sf(j, k, l)/max(rho, sgm_eps), 0._wp), 1._wp) + call s_compute_jwl_speed_of_sound(pres, rho, Y_jwl, c) + else + #:endif + call s_compute_speed_of_sound(pres, rho, gamma, pi_inf, H, alpha, vel_sum, 0._wp, c, qv) + #:if not MFC_CASE_OPTIMIZATION or jwl_active + end if + #:endif if (any_non_newtonian) then Re(1) = 0._wp @@ -946,6 +969,14 @@ contains @:DEALLOCATE(q_prim_vf(eqn_idx%damage)%sf) end if + if (jwl_afterburn) then + @:DEALLOCATE(q_prim_vf(eqn_idx%abn)%sf) + end if + + if (jwl_reactive) then + @:DEALLOCATE(q_prim_vf(eqn_idx%rxn)%sf) + end if + if (hyper_cleaning) then @:DEALLOCATE(q_prim_vf(eqn_idx%psi)%sf) end if diff --git a/tests/0DAA2CB9/golden-metadata.txt b/tests/0DAA2CB9/golden-metadata.txt new file mode 100644 index 0000000000..7bb4e03987 --- /dev/null +++ b/tests/0DAA2CB9/golden-metadata.txt @@ -0,0 +1,154 @@ +This file was created on 2026-07-02 22:26:42.419413. + +mfc.sh: + + Invocation: test --generate --only B0CB43BB 0DAA2CB9 -j 2 + Lock: mpi=No & gpu=No & debug=No & reldebug=No & gcov=No & unified=No & single=No & mixed=No & fastmath=No + Git: f5317ff855e2090fb0bd033bfa438eb5f8dbd527 on jwl-upstream-rebase (dirty) + +simulation: + + CMake Configuration: + + CMake v4.3.2 on Fahads-MacBook-Pro.local + + C : AppleClang v21.0.0.21000099 (/usr/bin/cc) + Fortran : GNU v15.2.0 (/opt/homebrew/bin/gfortran) + + PRE_PROCESS : OFF + SIMULATION : ON + POST_PROCESS : OFF + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : OFF + OpenACC : OFF + OpenMP : OFF + + Fypp : /Users/fahadnabid/code/MFC/build/venv/bin/fypp + Doxygen : + + Build Type : Release + + Configuration Environment: + + CC : /usr/bin/cc + CXX : /usr/bin/c++ + FC : /opt/homebrew/bin/gfortran + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +post_process: + + CMake Configuration: + + CMake v4.3.2 on Fahads-MacBook-Pro.local + + C : AppleClang v21.0.0.21000099 (/usr/bin/cc) + Fortran : GNU v15.2.0 (/opt/homebrew/bin/gfortran) + + PRE_PROCESS : OFF + SIMULATION : OFF + POST_PROCESS : ON + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : OFF + OpenACC : OFF + OpenMP : OFF + + Fypp : /Users/fahadnabid/code/MFC/build/venv/bin/fypp + Doxygen : + + Build Type : Release + + Configuration Environment: + + CC : /usr/bin/cc + CXX : /usr/bin/c++ + FC : /opt/homebrew/bin/gfortran + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +pre_process: + + CMake Configuration: + + CMake v4.3.2 on Fahads-MacBook-Pro.local + + C : AppleClang v21.0.0.21000099 (/usr/bin/cc) + Fortran : GNU v15.2.0 (/opt/homebrew/bin/gfortran) + + PRE_PROCESS : ON + SIMULATION : OFF + POST_PROCESS : OFF + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : OFF + OpenACC : OFF + OpenMP : OFF + + Fypp : /Users/fahadnabid/code/MFC/build/venv/bin/fypp + Doxygen : + + Build Type : Release 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single=No & mixed=No & fastmath=No + Git: f5317ff855e2090fb0bd033bfa438eb5f8dbd527 on jwl-upstream-rebase (dirty) + +simulation: + + CMake Configuration: + + CMake v4.3.2 on Fahads-MacBook-Pro.local + + C : AppleClang v21.0.0.21000099 (/usr/bin/cc) + Fortran : GNU v15.2.0 (/opt/homebrew/bin/gfortran) + + PRE_PROCESS : OFF + SIMULATION : ON + POST_PROCESS : OFF + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : OFF + OpenACC : OFF + OpenMP : OFF + + Fypp : /Users/fahadnabid/code/MFC/build/venv/bin/fypp + Doxygen : + + Build Type : Release + + Configuration Environment: + + CC : + CXX : + FC : + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +pre_process: + + CMake Configuration: + + CMake v4.3.2 on Fahads-MacBook-Pro.local + + C : AppleClang v21.0.0.21000099 (/usr/bin/cc) + Fortran : GNU v15.2.0 (/opt/homebrew/bin/gfortran) + + PRE_PROCESS : ON + SIMULATION : OFF + POST_PROCESS : OFF + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : OFF + OpenACC : OFF + OpenMP : OFF + + Fypp 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b/toolchain/mfc/case_validator.py index ca631ba0b6..fc5243563e 100644 --- a/toolchain/mfc/case_validator.py +++ b/toolchain/mfc/case_validator.py @@ -707,6 +707,7 @@ def check_stiffened_eos(self): bub_fac = 1 if (bubbles_euler) else 0 for i in range(1, num_fluids + 1 + bub_fac): + eos = self.get(f"fluid_pp({i})%eos") gamma = self.get(f"fluid_pp({i})%gamma") pi_inf = self.get(f"fluid_pp({i})%pi_inf") cv = self.get(f"fluid_pp({i})%cv") @@ -724,6 +725,74 @@ def check_stiffened_eos(self): self.prohibit(gamma is not None, f"model_eqns = 1 does not support fluid_pp({i})%gamma") self.prohibit(pi_inf is not None, f"model_eqns = 1 does not support fluid_pp({i})%pi_inf") + if eos == 2: + jwl_required = ["jwl_A", "jwl_B", "jwl_R1", "jwl_R2", "jwl_omega", "jwl_rho0"] + for name in jwl_required: + self.prohibit(self.get(f"fluid_pp({i})%{name}") is None, f"fluid_pp({i})%eos = eos_jwl requires fluid_pp({i})%{name}") + + jwl_E0 = self.get(f"fluid_pp({i})%jwl_E0") + jwl_Q = self.get(f"fluid_pp({i})%jwl_Q") + jwl_rho0 = self.get(f"fluid_pp({i})%jwl_rho0") + self.prohibit(jwl_E0 is None and jwl_Q is None, f"fluid_pp({i})%eos = eos_jwl requires either fluid_pp({i})%jwl_Q or fluid_pp({i})%jwl_E0") + + for name in ["jwl_R1", "jwl_R2", "jwl_omega", "jwl_rho0", "jwl_E0", "jwl_Q"]: + value = self.get(f"fluid_pp({i})%{name}") + self.prohibit(value is not None and value <= 0, f"fluid_pp({i})%{name} must be positive") + + if jwl_E0 is not None and jwl_Q is not None and jwl_rho0 is not None: + expected_E0 = jwl_rho0 * jwl_Q + mismatch = abs(jwl_E0 - expected_E0) > 1.0e-8 * max(abs(jwl_E0), abs(expected_E0), 1.0) + self.prohibit(mismatch, f"fluid_pp({i})%jwl_E0 must equal fluid_pp({i})%jwl_rho0 * fluid_pp({i})%jwl_Q when both are set") + + jwl_air_e0 = self.get(f"fluid_pp({i})%jwl_air_e0") + jwl_air_p0 = self.get(f"fluid_pp({i})%jwl_air_p0") + self.prohibit(self.get(f"fluid_pp({i})%jwl_air_rho0") is None, f"fluid_pp({i})%eos = eos_jwl requires fluid_pp({i})%jwl_air_rho0") + self.prohibit(jwl_air_e0 is None and jwl_air_p0 is None, f"fluid_pp({i})%eos = eos_jwl requires either fluid_pp({i})%jwl_air_e0 or fluid_pp({i})%jwl_air_p0") + + for name in ["jwl_air_rho0", "jwl_air_e0", "jwl_air_p0", "jwl_ej_rho_ref"]: + value = self.get(f"fluid_pp({i})%{name}") + self.prohibit(value is not None and value <= 0, f"fluid_pp({i})%{name} must be positive") + + # Paths that evaluate stiffened-gas gamma/pi_inf mixture relations, which are + # meaningless for JWL cells. + has_jwl = any(self.get(f"fluid_pp({i})%eos") == 2 for i in range(1, num_fluids + 1)) + if has_jwl: + self.prohibit(self.get("wave_speeds") == 2, "wave_speeds = 2 (pressure-based) is not supported with eos_jwl; use wave_speeds = 1") + self.prohibit(self.get("alt_soundspeed", "F") == "T", "alt_soundspeed is not supported with eos_jwl") + self.prohibit(self.get("hypoelasticity", "F") == "T" or self.get("hyperelasticity", "F") == "T", "elasticity is not supported with eos_jwl") + for bc in ["bc_x%beg", "bc_x%end", "bc_y%beg", "bc_y%end", "bc_z%beg", "bc_z%end"]: + v = self.get(bc) + self.prohibit(v is not None and -12 <= v <= -5, f"characteristic (CBC) boundary conditions ({bc} = {v}) are not supported with eos_jwl") + + # JWL reaction sources + afterburn = self.get("jwl_afterburn", "F") == "T" + pburn = self.get("prog_burn", "F") == "T" + reactive = self.get("jwl_reactive", "F") == "T" + self.prohibit((afterburn or pburn or reactive) and not has_jwl, "jwl_afterburn, prog_burn, and jwl_reactive require a fluid with eos_jwl") + if reactive: + self.prohibit(self.get("riemann_solver") != 2, "jwl_reactive requires riemann_solver = 2 (HLLC)") + self.prohibit(pburn, "jwl_reactive and prog_burn are mutually exclusive detonation models") + for name in ["jwl_G", "jwl_b_exp"]: + v = self.get(name) + self.prohibit(v is None or v <= 0, f"jwl_reactive requires positive {name}") + if afterburn: + self.prohibit(self.get("riemann_solver") != 2, "jwl_afterburn requires riemann_solver = 2 (HLLC)") + model = self.get("jwl_ab_model", 2) + self.prohibit(model not in [1, 2], "jwl_ab_model must be 1 (mixing-rate) or 2 (Arrhenius)") + q_ab = self.get("jwl_q_ab") + self.prohibit(q_ab is None or q_ab <= 0, "jwl_afterburn requires positive jwl_q_ab") + if model == 1: + tau = self.get("jwl_ab_tau") + self.prohibit(tau is None or tau <= 0, "jwl_ab_model = 1 requires positive jwl_ab_tau") + else: + for name in ["jwl_ab_A", "jwl_ab_theta"]: + v = self.get(name) + self.prohibit(v is None or v <= 0, f"jwl_ab_model = 2 requires positive {name}") + if pburn: + for name in ["pb_D_cj", "pb_width"]: + v = self.get(name) + self.prohibit(v is None or v <= 0, f"prog_burn requires positive {name}") + def check_surface_tension(self): """Checks constraints on surface tension""" surface_tension = self.get("surface_tension", "F") == "T" diff --git a/toolchain/mfc/params/definitions.py b/toolchain/mfc/params/definitions.py index 35eb19967f..69e44c4495 100644 --- a/toolchain/mfc/params/definitions.py +++ b/toolchain/mfc/params/definitions.py @@ -625,6 +625,18 @@ def _load(): _r("sigma", REAL, {"surface_tension"}, math=r"\f$\sigma\f$") _r("surface_tension", LOG, {"surface_tension"}) + # JWL reaction sources (afterburn and program burn) + _r("jwl_afterburn", LOG, desc="Enable JWL afterburn energy release (adds a progress variable equation)") + _r("jwl_ab_model", INT, desc="Afterburn rate model: 1 = mixing-rate, 2 = Arrhenius (Rocflu-style, default)") + for n in ["jwl_q_ab", "jwl_ab_tau", "jwl_ab_A", "jwl_ab_theta", "jwl_ab_n"]: + _r(n, REAL) + _r("prog_burn", LOG, desc="Enable kinematic program burn (Rocflu-style lighting-time energy release)") + for n in ["pb_D_cj", "pb_width", "pb_x_det", "pb_y_det", "pb_z_det", "pb_t_det"]: + _r(n, REAL) + _r("jwl_reactive", LOG, desc="Enable JWL++ pressure-driven reactive burn (adds a reaction progress equation)") + for n in ["jwl_G", "jwl_b_exp"]: + _r(n, REAL) + # Chemistry _r("cantera_file", STR, {"chemistry"}) _r("chemistry", LOG, {"chemistry"}) @@ -861,6 +873,19 @@ def _load(): _r(f"{px}mu_min", REAL, {"viscosity"}, math=r"\mu_{\min,k}") _r(f"{px}mu_max", REAL, {"viscosity"}, math=r"\mu_{\max,k}") _r(f"{px}mu_bulk", REAL, {"viscosity"}, math=r"\mu_{\mathrm{bulk},k}") + _r(f"{px}eos", INT, math=r"\mathrm{EOS}_k") + _r(f"{px}jwl_A", REAL, math=r"\f$A_k\f$") + _r(f"{px}jwl_B", REAL, math=r"\f$B_k\f$") + _r(f"{px}jwl_R1", REAL, math=r"\f$R_{1,k}\f$") + _r(f"{px}jwl_R2", REAL, math=r"\f$R_{2,k}\f$") + _r(f"{px}jwl_omega", REAL, math=r"\f$\omega_k\f$") + _r(f"{px}jwl_rho0", REAL, math=r"\f$\rho_{0,k}\f$") + _r(f"{px}jwl_Q", REAL, math=r"\f$Q_k\f$") + _r(f"{px}jwl_E0", REAL, math=r"\f$E_{0,k}\f$") + _r(f"{px}jwl_air_e0", REAL, math=r"\f$e_{\mathrm{air},k}\f$") + _r(f"{px}jwl_air_rho0", REAL, math=r"\f$\rho_{\mathrm{air},k}\f$") + _r(f"{px}jwl_air_p0", REAL, math=r"\f$p_{\mathrm{air},k}\f$") + _r(f"{px}jwl_ej_rho_ref", REAL, math=r"\f$\rho_{e_j,k}\f$") # bub_pp (bubble properties) for a, sym in [ @@ -1213,6 +1238,8 @@ def _nv(targets: set, *names: str) -> None: "num_ibs", "cont_damage", "hyper_cleaning", + "jwl_afterburn", + "jwl_reactive", "Bx0", "precision", "parallel_io", @@ -1256,6 +1283,21 @@ def _nv(targets: set, *names: str) -> None: _nv(_PRE_SIM, "stl_models", "num_stl_models") _nv( _SIM, + "jwl_ab_model", + "jwl_q_ab", + "jwl_ab_tau", + "jwl_ab_A", + "jwl_ab_theta", + "jwl_ab_n", + "prog_burn", + "pb_D_cj", + "pb_width", + "pb_x_det", + "pb_y_det", + "pb_z_det", + "pb_t_det", + "jwl_G", + "jwl_b_exp", "dt", "t_step_print", "time_stepper", diff --git a/toolchain/mfc/params/descriptions.py b/toolchain/mfc/params/descriptions.py index 70184f020c..3c88a7b2d9 100644 --- a/toolchain/mfc/params/descriptions.py +++ b/toolchain/mfc/params/descriptions.py @@ -164,6 +164,23 @@ "relax": "Enable relaxation terms", "adv_n": "Enable advection of number density", "cont_damage": "Enable continuum damage model", + "jwl_afterburn": "Enable JWL afterburn energy release (adds a progress variable equation)", + "jwl_ab_model": "Afterburn rate model: 1 = mixing-rate, 2 = Arrhenius (default)", + "jwl_q_ab": "Afterburn specific energy release (J/kg products)", + "jwl_ab_tau": "Afterburn mixing time scale (model 1)", + "jwl_ab_A": "Afterburn Arrhenius prefactor (model 2)", + "jwl_ab_theta": "Afterburn activation temperature (model 2)", + "jwl_ab_n": "Afterburn pressure exponent (model 2)", + "prog_burn": "Enable kinematic program burn (lighting-time energy release)", + "pb_D_cj": "Program burn detonation front speed", + "pb_width": "Program burn reaction zone width", + "pb_x_det": "Detonation point x-coordinate", + "pb_y_det": "Detonation point y-coordinate", + "pb_z_det": "Detonation point z-coordinate", + "pb_t_det": "Detonation initiation time", + "jwl_reactive": "Enable JWL++ pressure-driven reactive burn (adds a reaction progress equation)", + "jwl_G": "JWL++ reaction rate coefficient", + "jwl_b_exp": "JWL++ reaction pressure exponent", "igr": "Enable implicit gradient reconstruction", "down_sample": "Enable output downsampling", "perturb_flow_fluid": "Fluid index for flow perturbation", @@ -332,6 +349,18 @@ (r"fluid_pp\((\d+)\)%mu_min", "Lower viscosity clamp for fluid {0}"), (r"fluid_pp\((\d+)\)%mu_max", "Upper viscosity clamp for fluid {0}"), (r"fluid_pp\((\d+)\)%mu_bulk", "Bulk viscosity (non-Newtonian) for fluid {0}"), + (r"fluid_pp\((\d+)\)%jwl_A", "JWL A coefficient for fluid {0}"), + (r"fluid_pp\((\d+)\)%jwl_B", "JWL B coefficient for fluid {0}"), + (r"fluid_pp\((\d+)\)%jwl_R1", "JWL R1 exponent for fluid {0}"), + (r"fluid_pp\((\d+)\)%jwl_R2", "JWL R2 exponent for fluid {0}"), + (r"fluid_pp\((\d+)\)%jwl_omega", "JWL omega coefficient for fluid {0}"), + (r"fluid_pp\((\d+)\)%jwl_rho0", "JWL reference density for fluid {0}"), + (r"fluid_pp\((\d+)\)%jwl_Q", "JWL specific detonation energy for fluid {0}"), + (r"fluid_pp\((\d+)\)%jwl_E0", "JWL volumetric detonation energy for fluid {0}"), + (r"fluid_pp\((\d+)\)%jwl_air_e0", "JWL closure ambient-gas specific internal energy for fluid {0}"), + (r"fluid_pp\((\d+)\)%jwl_air_rho0", "JWL closure ambient-gas reference density for fluid {0}"), + (r"fluid_pp\((\d+)\)%jwl_air_p0", "JWL closure ambient-gas pressure, alternative to jwl_air_e0, for fluid {0}"), + (r"fluid_pp\((\d+)\)%jwl_ej_rho_ref", "JWL closure products-energy reference density for fluid {0}; default jwl_rho0, Garno/RocSDT value for benchmark reproduction"), # patch_ib patterns (r"patch_ib\((\d+)\)%geometry", "Geometry type for immersed boundary {0}"), (r"patch_ib\((\d+)\)%x_centroid", "X-coordinate of centroid for IB patch {0}"), diff --git a/toolchain/mfc/test/cases.py b/toolchain/mfc/test/cases.py index f0eb62baf5..c87b64db8e 100644 --- a/toolchain/mfc/test/cases.py +++ b/toolchain/mfc/test/cases.py @@ -2414,6 +2414,167 @@ def kernel_golden_tests(): cases.append(define_case_d(stack, "", {})) stack.pop() + # JWL mixture closure and primitive/conservative consistency. + # The Rocflu state-interpolated closure is applied unconditionally for JWL fluids. + eps_jwl = 1e-8 + rho_jwl = 1630.0 + rho_air = 1.225 + jwl_Q = 1.0089e10 / rho_jwl + stack.push( + "Kernel -> JWL -> Closure", + { + "m": 79, + "n": 0, + "p": 0, + "x_domain%beg": 0.0, + "x_domain%end": 1.0, + "dt": 5.0e-8, + "t_step_stop": 10, + "t_step_save": 10, + "num_patches": 2, + "model_eqns": 2, + "num_fluids": 2, + "mpp_lim": "T", + "mixture_err": "T", + "recon_type": 1, + "weno_order": 3, + "mapped_weno": "T", + "riemann_solver": 2, + "wave_speeds": 1, + "avg_state": 2, + "bc_x%beg": -3, + "bc_x%end": -3, + "prim_vars_wrt": "T", + "rho_wrt": "T", + "pres_wrt": "T", + "c_wrt": "T", + "patch_icpp(1)%geometry": 1, + "patch_icpp(1)%x_centroid": 0.5, + "patch_icpp(1)%length_x": 1.0, + "patch_icpp(1)%vel(1)": 0.0, + "patch_icpp(1)%pres": 101325.0, + "patch_icpp(1)%alpha_rho(1)": eps_jwl * rho_jwl, + "patch_icpp(1)%alpha_rho(2)": (1.0 - eps_jwl) * rho_air, + "patch_icpp(1)%alpha(1)": eps_jwl, + "patch_icpp(1)%alpha(2)": 1.0 - eps_jwl, + "patch_icpp(2)%geometry": 1, + "patch_icpp(2)%alter_patch(1)": "T", + "patch_icpp(2)%x_centroid": 0.15, + "patch_icpp(2)%length_x": 0.3, + "patch_icpp(2)%vel(1)": 0.0, + "patch_icpp(2)%pres": 1.2e10, + "patch_icpp(2)%alpha_rho(1)": (1.0 - eps_jwl) * rho_jwl, + "patch_icpp(2)%alpha_rho(2)": eps_jwl * rho_air, + "patch_icpp(2)%alpha(1)": 1.0 - eps_jwl, + "patch_icpp(2)%alpha(2)": eps_jwl, + "fluid_pp(1)%eos": 2, + "fluid_pp(1)%gamma": 2.5, + "fluid_pp(1)%pi_inf": 0.0, + "fluid_pp(1)%cv": 613.5, + "fluid_pp(1)%jwl_A": 3.712e11, + "fluid_pp(1)%jwl_B": 3.231e9, + "fluid_pp(1)%jwl_R1": 4.15, + "fluid_pp(1)%jwl_R2": 0.95, + "fluid_pp(1)%jwl_omega": 0.30, + "fluid_pp(1)%jwl_rho0": rho_jwl, + "fluid_pp(1)%jwl_Q": jwl_Q, + "fluid_pp(1)%jwl_air_e0": 2.5575e5, + "fluid_pp(1)%jwl_air_rho0": rho_air, + "fluid_pp(2)%eos": 1, + "fluid_pp(2)%gamma": 2.5, + "fluid_pp(2)%pi_inf": 0.0, + "fluid_pp(2)%cv": 717.5, + }, + ) + # A homogeneous mixed slab exercises Rocflu's density/energy coefficient ramps; + # the two endpoint patches alone mostly select its ideal-air and pure-JWL branches. + overrides = { + "num_patches": 3, + "patch_icpp(3)%geometry": 1, + "patch_icpp(3)%alter_patch(1)": "T", + "patch_icpp(3)%alter_patch(2)": "T", + "patch_icpp(3)%x_centroid": 0.5, + "patch_icpp(3)%length_x": 0.2, + "patch_icpp(3)%vel(1)": 0.0, + "patch_icpp(3)%pres": 5.0e8, + "patch_icpp(3)%alpha_rho(1)": 250.0, + "patch_icpp(3)%alpha_rho(2)": 250.0, + "patch_icpp(3)%alpha(1)": 0.5, + "patch_icpp(3)%alpha(2)": 0.5, + } + cases.append(define_case_d(stack, "Rocflu", overrides, override_tol=1e-7)) + + # Stiffened-gas ambient (underwater): exercises the Y-blended closure branch, + # the stiffened p <-> e inverse, and the constant-volume-burst products state. + rho_water = 1000.0 + water_gamma_mfc = 1.0 / 5.12 + water_pi_inf_mfc = 6.12 * 3.43e8 / 5.12 + water_e0 = (101325.0 * water_gamma_mfc + water_pi_inf_mfc) / rho_water + overrides_water = { + "num_patches": 3, + "patch_icpp(1)%alpha_rho(2)": (1.0 - eps_jwl) * rho_water, + "patch_icpp(2)%alpha_rho(2)": eps_jwl * rho_water, + "patch_icpp(2)%pres": 9.311e9, + "patch_icpp(3)%geometry": 1, + "patch_icpp(3)%alter_patch(1)": "T", + "patch_icpp(3)%alter_patch(2)": "T", + "patch_icpp(3)%x_centroid": 0.5, + "patch_icpp(3)%length_x": 0.2, + "patch_icpp(3)%vel(1)": 0.0, + "patch_icpp(3)%pres": 5.0e8, + "patch_icpp(3)%alpha_rho(1)": 815.0, + "patch_icpp(3)%alpha_rho(2)": 500.0, + "patch_icpp(3)%alpha(1)": 0.5, + "patch_icpp(3)%alpha(2)": 0.5, + "fluid_pp(1)%jwl_air_e0": water_e0, + "fluid_pp(1)%jwl_air_rho0": rho_water, + "fluid_pp(2)%gamma": water_gamma_mfc, + "fluid_pp(2)%pi_inf": water_pi_inf_mfc, + "fluid_pp(2)%cv": 4186.0, + } + cases.append(define_case_d(stack, "Rocflu Stiffened", overrides_water, override_tol=1e-7)) + + # Reaction sources: program burn (kinematic lighting time) plus Arrhenius + # afterburn with its advected progress variable. + overrides_sources = { + "num_patches": 3, + "patch_icpp(2)%pres": 101325.0, + "patch_icpp(2)%alpha_rho(1)": 99.999999, + "patch_icpp(3)%geometry": 1, + "patch_icpp(3)%alter_patch(1)": "T", + "patch_icpp(3)%alter_patch(2)": "T", + "patch_icpp(3)%x_centroid": 0.5, + "patch_icpp(3)%length_x": 0.2, + "patch_icpp(3)%vel(1)": 0.0, + "patch_icpp(3)%pres": 5.0e8, + "patch_icpp(3)%alpha_rho(1)": 250.0, + "patch_icpp(3)%alpha_rho(2)": 250.0, + "patch_icpp(3)%alpha(1)": 0.5, + "patch_icpp(3)%alpha(2)": 0.5, + "prog_burn": "T", + "pb_D_cj": 6930.0, + "pb_width": 0.05, + "pb_x_det": 0.0, + "jwl_afterburn": "T", + "jwl_q_ab": 5.6e6, + "jwl_ab_A": 1.0e6, + "jwl_ab_theta": 5000.0, + "jwl_ab_n": 0.0, + } + cases.append(define_case_d(stack, "Sources", overrides_sources, override_tol=1e-7)) + + # JWL++ pressure-driven reactive burn (mutually exclusive with prog_burn): + # a high-pressure slug drives the self-propagating reaction progress. + overrides_reactive = { + "patch_icpp(2)%pres": 101325.0, + "patch_icpp(2)%alpha_rho(1)": 1629.9999837, + "jwl_reactive": "T", + "jwl_G": 1.0e-15, + "jwl_b_exp": 2.0, + } + cases.append(define_case_d(stack, "Reactive", overrides_reactive, override_tol=1e-7)) + stack.pop() + # 2D MTHINC on a stretched (non-uniform) x-grid. # A circular bubble creates diagonal interface normals (components in both # x and y), so the reference-space weighting Δx_j/(x_cc(j+1)-x_cc(j-1))