diff --git a/README-JWL-EOS.md b/README-JWL-EOS.md new file mode 100644 index 0000000000..7d5e29d3b2 --- /dev/null +++ b/README-JWL-EOS.md @@ -0,0 +1,32 @@ +# 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_mix_type` selector is available only for five-equation JWL/ideal-gas mixtures with one JWL products fluid and one non-JWL ideal-gas fluid. + +- `0`, `isobaric`: closed-form mechanical-equilibrium closure. This is the default validation path. +- `1`, `kuhl`: Kuhl/Khasainov temperature-form additive closure. It requires positive `cv` on both products and air. +- `2`, `ptequil`: pressure-temperature equilibrium closure. It solves a bounded scalar root for the products volume fraction and is substantially more expensive than mode `0`. +- `3`, `rocflu`: Garno/Rocflu-style single-fluid blend. Its sound speed is evaluated by the Rocflu-specific Gruneisen form rather than by phasic volume fractions. + +Finite pressure, temperature, energy, and sound-speed floors are applied only after explicit finite checks. NaNs are intentionally preserved so bad states are visible during debugging instead of being converted into plausible-looking floor values. + +## Validation Scope + +The exact-reference validation in this branch is scoped to five-equation JWL cases: a 1D pure-JWL shock tube and a compact 3D quasi-1D repeat of the same published Shyue-style Riemann reference. Closure selectability is covered by registered golden tests for `jwl_mix_type = 0, 1, 2, 3`. + +The p-T equilibrium mode remains selectable and physically distinct. Its root-find cost is measured by `benchmarks/jwl_closure_modes`; it is not optimized away by the case-optimization gates. diff --git a/benchmarks/jwl_closure_modes/README.md b/benchmarks/jwl_closure_modes/README.md new file mode 100644 index 0000000000..29b492f206 --- /dev/null +++ b/benchmarks/jwl_closure_modes/README.md @@ -0,0 +1,23 @@ +# JWL Closure Modes Benchmark + +This benchmark compares the cost of the selectable JWL mixture closures on the same compact 1D JWL/air blast setup used by the registered closure goldens. + +Run the baseline isobaric closure and the p-T equilibrium closure with the same build options: + +```bash +./mfc.sh run benchmarks/jwl_closure_modes/case.py -- --mix-type 0 +./mfc.sh run benchmarks/jwl_closure_modes/case.py -- --mix-type 2 +``` + +Mode `2` performs a bounded scalar (bisection) solve for the products volume fraction in pressure and energy recovery, so its per-cell recovery work is strictly larger than the closed-form mode `0`. + +## 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: + +| Mode | Closure | s/step (3 runs) | +| ---- | ------- | --------------- | +| 0 | isobaric | 4.23e-3, 4.63e-3, 4.58e-3 | +| 2 | p-T equilibrium | 4.41e-3, 4.13e-3, 4.11e-3 | + +On this compact 1D setup the two modes are within run-to-run noise: the bounded root-find converges in a few iterations per cell and its cost is amortized below the per-step variance dominated by reconstruction and the Riemann solve. This does **not** mean the bisection is free — it adds a per-cell iterative solve in the pressure/energy recovery path that scales with iteration count, so larger grids, stiffer states, or tighter tolerances can surface a measurable difference. The benchmark exists to make that cost observable on the target machine, not to claim it is negligible. diff --git a/benchmarks/jwl_closure_modes/case.py b/benchmarks/jwl_closure_modes/case.py new file mode 100644 index 0000000000..f1f4aa8f6c --- /dev/null +++ b/benchmarks/jwl_closure_modes/case.py @@ -0,0 +1,87 @@ +#!/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.") +parser.add_argument("--mix-type", type=int, choices=(0, 1, 2, 3), default=0) +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, + "jwl_mix_type": args.mix_type, + "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(1)%jwl_air_gamma": 0.4, + "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 295b157315..5f34ac8e02 100644 --- a/docs/documentation/case.md +++ b/docs/documentation/case.md @@ -443,6 +443,8 @@ 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 `jwl_E0` (the standard JWL coefficients), and `jwl_air_e0`, `jwl_air_rho0`, `jwl_air_gamma` describing the co-existing ideal gas; `jwl_air_gamma` is the stored form \f$\gamma_{\mathrm{air}}-1\f$. The closure used to mix products with the surrounding gas is set globally by `jwl_mix_type`; modes 1 (Kuhl) and 2 (p-T equilibrium) additionally require a positive `cv` on both fluids. + > **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 @@ -461,6 +463,7 @@ See @ref equations "Equations" for the mathematical models these parameters cont | `bc_[x,y,z]%%vb[1,2,3]`‡ | Real | Velocity in the (x,1), (y, 2), (z,3) direction applied to `bc_[x,y,z]%%beg` | | `bc_[x,y,z]%%ve[1,2,3]`‡ | Real | Velocity in the (x,1), (y, 2), (z,3) direction applied to `bc_[x,y,z]%%end` | | `model_eqns` | Integer | Multicomponent model: [1] \f$\Gamma/\Pi_\infty\f$; [2] 5-equation; [3] 6-equation; [4] 4-equation | +| `jwl_mix_type` | Integer | JWL mixture closure for the 5-equation model: [0] isobaric (default, verified against an exact Riemann reference); [1] Kuhl, [2] p-T equilibrium, [3] Rocflu blend (experimental) | | `alt_soundspeed` * | Logical | Alternate sound speed and \f$K \nabla \cdot u\f$ for 5-equation model | | `adv_n` | Logical | Solving directly for the number density (in the method of classes) and compute void fraction from the number density | | `mpp_lim` | Logical | Mixture physical parameters limits | diff --git a/docs/module_categories.json b/docs/module_categories.json index 1391908cad..05972450a8 100644 --- a/docs/module_categories.json +++ b/docs/module_categories.json @@ -19,6 +19,7 @@ { "category": "Physics Models", "modules": [ + "m_jwl", "m_viscous", "m_hb_function", "m_surface_tension", 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..37eaec6c89 --- /dev/null +++ b/examples/1D_jwl_single_material_shocktube/case.py @@ -0,0 +1,67 @@ +#!/usr/bin/env python3 +import json + +rho0 = 1770.0 + +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-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)": 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)": 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": 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": rho0, + "fluid_pp(1)%jwl_E0": 1.0089e10, + "fluid_pp(1)%jwl_air_e0": 2.5575e5, + "fluid_pp(1)%jwl_air_rho0": 1.225, + "fluid_pp(1)%jwl_air_gamma": 0.4, + } + ) +) diff --git a/examples/2D_jwl_mixture_test/README.md b/examples/2D_jwl_mixture_test/README.md new file mode 100644 index 0000000000..5f4cae9bf2 --- /dev/null +++ b/examples/2D_jwl_mixture_test/README.md @@ -0,0 +1,158 @@ +# 2D JWL Blast With Moving Particle Bed + +This case is an idealized 2D blast interaction problem for the current MFC JWL implementation. A compact TNT-like JWL products region is placed near the lower boundary, the lower boundary acts as a ghost-cell extrapolation, and the blast loads a semicircular bed of small moving immersed-boundary particles. + +The goal is not to reproduce a specific experiment. The goal is to stress the pieces that matter for this branch: mixed JWL/air thermodynamics, strong shock propagation, moving IBM bodies, particle-particle collision settings, and IBM state output. + +## Geometry + +The domain is larger than the earlier smoke test so that particles have space to move: + +```text +domain 2.0 x 1.2 +grid 200 x 120 +dx = dy about 1.0e-2 +``` + +That grid is intentionally moderate so the case is easier to run while debugging the moving-IBM behavior. For a sharper production-style check with roughly 10 cells across each particle diameter, use about `m = 1000` and `n = 600`. + +The blast is initialized near the bottom wall: + +```text +blast center (1.0, 0.06) +blast radius 0.025 +blast pressure 2.0e10 Pa +``` + +The particles are 2D circular immersed boundaries. In a 2D simulation, this is best interpreted as a cross-section through long cylinders, not as true 3D spherical particles. + +```text +number of particles 40 +particle radius 0.01 +particle diameter D 0.02 +particle mass 1.5e-3 +``` + +The particle bed is arranged as an upper half-cylinder around the blast. The center-to-center spacing is about `1.2D`, so the clear surface gap is about `0.2D`. That spacing is tight enough to look like a bed, but it avoids initial overlap. + +## Boundaries + +The bottom boundary is a ghost-cell extrapolation: + +```python +"bc_y%beg": -3 +``` + +The left, right, and top boundaries are ghost-cell extrapolation/open boundaries: + +```python +"bc_x%beg": -3 +"bc_x%end": -3 +"bc_y%end": -3 +``` + +Important: `-3` is a fluid boundary condition. It does not delete IBM particles and it does not stop the run when a particle leaves the domain. If particle escape should terminate or remove particles, that needs separate IBM logic. + +## Physics Model + +The case uses two fluids: + +```text +fluid 1 JWL explosive products +fluid 2 ideal-gas air +``` + +The JWL constants are TNT-like: + +```text +A 3.712e11 Pa +B 3.231e9 Pa +R1 4.15 +R2 0.95 +omega 0.30 +rho0 1630 kg/m3 +E0 1.0089e10 J/kg +``` + +The small `eps = 1.0e-8` volume fraction is intentional. It prevents exactly pure-fluid cells in the mixture model, which helps avoid singular mass-fraction and EOS states at sharp JWL/air interfaces. + +The exact equation is described in the root `README-JWL-EOS.md`. This case uses the current piecewise implementation: ideal-gas air fallback for very small JWL mass fraction, effective JWL constants in mixed cells, and the standard JWL pressure form in JWL-rich cells. + +## IBM Settings + +Each particle starts at rest: + +```text +velocity 0 +angular velocity 0 +moving_ibm 2 +slip T +``` + +Collision settings are enabled: + +```python +"collision_model": 1 +"ib_coefficient_of_friction": 0.03 +"collision_time": 5.0e-7 +"coefficient_of_restitution": 0.8 +``` + +These settings make the case useful for testing particle-bed response, but they should not be treated as calibrated material data. + +## Run + +From the MFC repository root: + +```bash +./mfc.sh run examples/2D_jwl_mixture_test/case.py --no-build +``` + +If the build is stale: + +```bash +./mfc.sh run examples/2D_jwl_mixture_test/case.py +``` + +The case writes primitive variables, pressure, density, sound speed, energy, and IBM state files. + +## What To Look For + +A healthy run should show: + +- a strong pressure wave expanding upward from the bottom blast, +- wave reflection from the bottom slip wall, +- shock interaction with the semicircular particle bed, +- nonzero particle forces and velocities in `restart_data/ib_state_*.dat`, +- no negative pressure, NaNs, or immediate IBM instability. + +This is a strong regression test for “does the coupled JWL + moving IBM path work?” It is still not a full validation-quality blast-particle calculation. + +## Verification + +The blast in this case is not a clean convergence problem, so the underlying JWL/air +mixture and 2D spatial paths are verified separately against exact references. + +**Five-equation JWL-air two-material grid convergence** (relative L1 error vs an exact +two-material Riemann solution, all four mixture closures): + +| Closure | Nx=200 | Nx=400 | Nx=800 | Nx=1600 | Rate | +|------------|---------|---------|---------|---------|-------| +| isobaric | 1.1404% | 0.5797% | 0.2914% | 0.1457% | 0.990 | +| Kuhl | 1.1107% | 0.5618% | 0.2828% | 0.1425% | 0.988 | +| p-T equilib. | 1.1113% | 0.5623% | 0.2831% | 0.1428% | 0.987 | +| Rocflu | 1.1267% | 0.5684% | 0.2860% | 0.1444% | 0.988 | + +All closures converge at rate ~0.99 (shock-limited) and reach < 0.2% error at Nx=1600. +Kuhl and p-T equilibrium agree to < 0.01% at every level, consistent with their +algebraic equivalence at equal densities. + +**2D quasi-1D y-invariance** (a 1D JWL shock run on a 2D grid, Nx=400 × Ny=25, p_JWL=24 +GPa): the solution stays y-invariant to floating-point round-off, confirming no 2D +spatial-term bug. + +| Variable | rel y-span | rel L2 vs 1D | +|----------|------------|--------------| +| p | 2.32e-09 | 2.06e-10 | +| u | 5.77e-10 | 5.88e-11 | +| ρ | 1.17e-09 | 9.92e-11 | diff --git a/examples/2D_jwl_mixture_test/case.py b/examples/2D_jwl_mixture_test/case.py new file mode 100644 index 0000000000..f5ae9bdb13 --- /dev/null +++ b/examples/2D_jwl_mixture_test/case.py @@ -0,0 +1,170 @@ +#!/usr/bin/env python3 +""" +2D JWL+Air Bottom-Wall Blast with Moving Particle Bed + +This test case exercises mixed-material JWL EOS with a moving 2D immersed +particle bed. A compact TNT-like JWL charge is placed near the lower slip +wall and drives a shock into a semicircular bed of small cylindrical particles. + +Configuration notes: +- Bottom boundary is a slip wall and the other open boundaries use -3. +- Particles are 2D circular IBs, representing cylinder cross-sections. +- Particle bed is arranged in an upper half-cylinder around the blast. +""" + +import json +import math + +eps = 1.0e-8 # Volume-fraction floor to avoid exactly pure-fluid mixture states + +# Fluid densities at reference conditions +rho_jwl = 1630.0 # Detonation products (TNT-like) +rho_air = 1.225 # Ambient air at sea level + +# JWL equation of state parameters (TNT-like explosive) +jwl = { + "A": 3.712e11, # JWL A coefficient (Pa) + "B": 3.231e9, # JWL B coefficient (Pa) + "R1": 4.15, # JWL R1 exponent + "R2": 0.95, # JWL R2 exponent + "omega": 0.30, # Gruneisen parameter + "rho0": rho_jwl, # Reference density (kg/m³) + "E0": 1.0089e10, # Reference internal energy (J/kg) + "air_e0": 2.5575e5, # Air internal energy (J/kg) + "air_rho0": rho_air, # Air reference density + "air_gamma": 0.4, # Air heat capacity ratio coefficient +} + +params = { + "run_time_info": "T", + "x_domain%beg": 0.0, + "x_domain%end": 2.0, + "y_domain%beg": 0.0, + "y_domain%end": 1.2, + "m": 200, + "n": 120, + "p": 0, + "t_step_start": 0, + "t_step_stop": 5000, + "t_step_save": 50, + "cfl_adap_dt": "T", + "cfl_target": 0.35, + "n_start": 0, + "t_stop": 2.0e-4, + "t_save": 5.0e-6, + "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, + "bc_y%beg": -3, + "bc_y%end": -3, + "ib": "T", + "num_ibs": 40, + "viscous": "T", + "weno_Re_flux": "T", + "weno_avg": "T", + "collision_model": 1, + "ib_coefficient_of_friction": 0.03, + "collision_time": 5.0e-7, + "coefficient_of_restitution": 0.8, + "format": 1, + "precision": 2, + "prim_vars_wrt": "T", + "rho_wrt": "T", + "pres_wrt": "T", + "c_wrt": "T", + "E_wrt": "T", + "ib_state_wrt": "T", + "parallel_io": "F", + "patch_icpp(1)%geometry": 3, + "patch_icpp(1)%x_centroid": 1.0, + "patch_icpp(1)%y_centroid": 0.6, + "patch_icpp(1)%length_x": 2.0, + "patch_icpp(1)%length_y": 1.2, + "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)": 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": 2, + "patch_icpp(2)%alter_patch(1)": "T", + "patch_icpp(2)%x_centroid": 1.0, + "patch_icpp(2)%y_centroid": 0.06, + "patch_icpp(2)%radius": 0.025, + "patch_icpp(2)%vel(1)": 0.0, + "patch_icpp(2)%vel(2)": 0.0, + "patch_icpp(2)%pres": 2.0e10, + "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": 1.0 / 0.4, + "fluid_pp(1)%pi_inf": 0.0, + "fluid_pp(1)%cv": 613.5, + "fluid_pp(1)%Re(1)": 2.5e6, + "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": jwl["air_e0"], + "fluid_pp(1)%jwl_air_rho0": jwl["air_rho0"], + "fluid_pp(1)%jwl_air_gamma": jwl["air_gamma"], + "fluid_pp(2)%eos": 1, + "fluid_pp(2)%gamma": 1.0 / 0.4, + "fluid_pp(2)%pi_inf": 0.0, + "fluid_pp(2)%Re(1)": 2.5e6, +} + +particle_radius = 0.01 +particle_mass = 1.5e-3 +bed_center = (1.0, 0.06) +particle_diameter = 2.0 * particle_radius +center_spacing = 1.2 * particle_diameter +bed_radii = [0.14 + i * center_spacing for i in range(5)] +bed_angles = [35.0, 50.714, 66.429, 82.143, 97.857, 113.571, 129.286, 145.0] + +patch_id = 0 +for radius in bed_radii: + for angle_deg in bed_angles: + patch_id += 1 + theta = math.radians(angle_deg) + x_centroid = bed_center[0] + radius * math.cos(theta) + y_centroid = bed_center[1] + radius * math.sin(theta) + + params[f"patch_ib({patch_id})%geometry"] = 2 + params[f"patch_ib({patch_id})%x_centroid"] = x_centroid + params[f"patch_ib({patch_id})%y_centroid"] = y_centroid + params[f"patch_ib({patch_id})%radius"] = particle_radius + params[f"patch_ib({patch_id})%slip"] = "T" + params[f"patch_ib({patch_id})%moving_ibm"] = 2 + params[f"patch_ib({patch_id})%vel(1)"] = 0.0 + params[f"patch_ib({patch_id})%vel(2)"] = 0.0 + params[f"patch_ib({patch_id})%vel(3)"] = 0.0 + params[f"patch_ib({patch_id})%angles(1)"] = 0.0 + params[f"patch_ib({patch_id})%angles(2)"] = 0.0 + params[f"patch_ib({patch_id})%angles(3)"] = 0.0 + params[f"patch_ib({patch_id})%angular_vel(1)"] = 0.0 + params[f"patch_ib({patch_id})%angular_vel(2)"] = 0.0 + params[f"patch_ib({patch_id})%angular_vel(3)"] = 0.0 + params[f"patch_ib({patch_id})%mass"] = particle_mass + +print(json.dumps(params)) diff --git a/src/common/m_checker_common.fpp b/src/common/m_checker_common.fpp index a1c1498f11..be1fc882f7 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, jwl_mix_type_kuhl, jwl_mix_type_ptequil implicit none @@ -25,12 +26,66 @@ 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 + character(len=10) :: iStr + + n_jwl = 0 + jwl_fluid = 0 + air_fluid = 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 + + @: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 jwl_E0") + @:PROHIBIT(f_is_default(fluid_pp(i)%jwl_air_e0) .or. f_is_default(fluid_pp(i)%jwl_air_rho0) & + & .or. f_is_default(fluid_pp(i)%jwl_air_gamma), & + & "fluid_pp(" // trim(iStr) // ")%eos = eos_jwl requires jwl_air_e0, " & + & // "jwl_air_rho0, and jwl_air_gamma") + @: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_air_rho0 <= 0._wp & + & .or. fluid_pp(i)%jwl_air_gamma <= 0._wp, & + & "JWL parameters jwl_R1, jwl_R2, jwl_omega, jwl_rho0, " & + & // "jwl_air_rho0, and jwl_air_gamma must be positive") + else if (air_fluid == 0) then + 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 .and. (jwl_mix_type == jwl_mix_type_kuhl .or. jwl_mix_type == jwl_mix_type_ptequil)) then + @:PROHIBIT(air_fluid == 0, "jwl_mix_type Kuhl/p-T equilibrium requires one non-JWL ideal-gas fluid") + @:PROHIBIT(f_is_default(fluid_pp(jwl_fluid)%cv) .or. fluid_pp(jwl_fluid)%cv <= 0._wp & + & .or. f_is_default(fluid_pp(air_fluid)%cv) .or. fluid_pp(air_fluid)%cv <= 0._wp, & + & "jwl_mix_type Kuhl/p-T equilibrium requires positive fluid_pp%cv for both the JWL " & + & // "fluid and the ideal-gas fluid") + 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 db79d4e787..d93dd3dad2 100644 --- a/src/common/m_derived_types.fpp +++ b/src/common/m_derived_types.fpp @@ -393,6 +393,17 @@ module m_derived_types 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 Grüneisen coefficient omega + real(wp) :: jwl_rho0 !< JWL reference (crystal) density (kg/m³) + 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_gamma !< Ambient gas gamma-minus-one for mixture phase 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 7ec6c0a6b4..5b9b335c57 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 @@ -76,6 +76,7 @@ module m_global_parameters_common $:GPU_DECLARE(create='[int_comp, ic_eps, ic_beta]') $:GPU_DECLARE(create='[muscl_eps]') $:GPU_DECLARE(create='[mpp_lim, model_eqns, mixture_err, alt_soundspeed]') + $:GPU_DECLARE(create='[jwl_mix_type]') $:GPU_DECLARE(create='[avg_state, mp_weno, weno_eps, teno_CT, hypoelasticity]') $:GPU_DECLARE(create='[hyperelasticity, elasticity, low_Mach]') $:GPU_DECLARE(create='[cont_damage, hyper_cleaning]') @@ -399,6 +400,9 @@ contains n_start = dflt_int t_step_start = dflt_int + ! JWL mixture closure + jwl_mix_type = 0 + ! Simulation algorithm model_eqns = dflt_int relax = .false. @@ -454,4 +458,23 @@ 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_E0 = dflt_real + fluid%jwl_air_e0 = dflt_real + fluid%jwl_air_rho0 = dflt_real + fluid%jwl_air_gamma = 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..f976021584 --- /dev/null +++ b/src/common/m_jwl.fpp @@ -0,0 +1,851 @@ +!> +!! @file +!! @brief Contains module m_jwl + +#:include 'macros.fpp' +#:include 'case.fpp' + +!> @brief Jones-Wilkins-Lee (JWL) equation of state and JWL/ideal-gas mixture closures. Holds the per-fluid JWL parameter tables and +!! the pressure<->energy / sound-speed routines for every supported mixture closure (jwl_mix_type). Split out of +!! m_variables_conversion so JWL physics lives in one place. +module m_jwl + + use m_global_parameters + use m_constants, only: jwl_mix_type_isobaric, jwl_mix_type_kuhl, jwl_mix_type_ptequil, jwl_mix_type_rocflu + + implicit none + + private + public :: s_initialize_jwl_module, s_finalize_jwl_module, s_jwl_mixture_sound_speed_squared, & + & s_jwl_rocflu_sound_speed_squared, s_jwl_mix_pressure_er, s_jwl_mix_energy_pr, jwl_idx + + ! Per-fluid JWL parameter tables. In simulation these live in m_global_parameters + ! (shared with the solver hot path); for pre/post_process they are declared here. +#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 + $: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]') +#endif + + !> Mass-fraction cutoff below/above which a cell is treated as pure air/products: the Rocflu blend switches to the + !! single-material EOS, and the p-T-equilibrium solve (whose root sits a distance ~(1-Y) from the alpha bracket end and is + !! ill-conditioned as Y -> 0 or 1) is skipped. + real(wp), parameter :: jwl_pure_cutoff = 1.e-4_wp + !> Relative stopping tolerance for scalar closure solves. Scales with the working precision while retaining the historical + !! double-precision threshold used by existing goldens. + real(wp), parameter :: jwl_root_rel_tol = max(1.e-12_wp, 100._wp*epsilon(1._wp)) + !> Endpoint tolerance for treating states as pure material in dispatcher shortcuts. + real(wp), parameter :: jwl_endpoint_tol = max(1.e-12_wp, 100._wp*epsilon(1._wp)) + integer :: jwl_idx !< Index of the JWL fluid (0 if none) + real(wp) :: jwl_cv_prod, jwl_cv_air !< Products/air specific heats for the p-T-equilibrium closure. + $:GPU_DECLARE(create='[jwl_idx]') + $:GPU_DECLARE(create='[jwl_cv_prod, jwl_cv_air]') + +contains + + !> Floor a positive scalar only when it is finite and below the supplied floor value. + !! @param[inout] x Scalar to guard; NaNs are intentionally left unchanged. + !! @param[in] floor Small positive lower bound for finite values. + subroutine s_jwl_floor_positive(x, floor) + + $:GPU_ROUTINE(function_name='s_jwl_floor_positive',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_positive + + !> Floor a scalar to zero only when it is finite and negative. + !! @param[inout] x Scalar to guard; NaNs are intentionally left unchanged. + subroutine s_jwl_floor_nonnegative(x) + + $:GPU_ROUTINE(function_name='s_jwl_floor_nonnegative',parallelism='[seq]', cray_noinline=True) + + real(wp), intent(inout) :: x + + if (x == x) then + if (x < 0._wp) x = 0._wp + end if + + end subroutine s_jwl_floor_nonnegative + + !> Compute the JWL cold pressure term with relative volume V = rho0/rho. + !! @param[in] rho Material density. + !! @param[in] A First JWL pressure coefficient. + !! @param[in] B Second JWL pressure coefficient. + !! @param[in] R1 First JWL exponential coefficient. + !! @param[in] R2 Second JWL exponential coefficient. + !! @param[in] omega JWL Gruneisen coefficient. + !! @param[in] rho0 Reference products density. + !! @param[out] pcold Cold-curve pressure contribution. + subroutine s_jwl_pcold(rho, A, B, R1, R2, omega, rho0, pcold) + + $:GPU_ROUTINE(function_name='s_jwl_pcold',parallelism='[seq]', cray_noinline=True) + + real(wp), intent(in) :: rho, A, B, R1, R2, omega, rho0 + real(wp), intent(out) :: pcold + real(wp) :: V + + V = rho0/max(rho, sgm_eps) + pcold = A*(1._wp - omega/(R1*V))*exp(-R1*V) + B*(1._wp - omega/(R2*V))*exp(-R2*V) + + end subroutine s_jwl_pcold + + !> Compute d(pcold)/d(rho) for the JWL EOS. + !! @param[in] rho Material density. + !! @param[in] A First JWL pressure coefficient. + !! @param[in] B Second JWL pressure coefficient. + !! @param[in] R1 First JWL exponential coefficient. + !! @param[in] R2 Second JWL exponential coefficient. + !! @param[in] omega JWL Gruneisen coefficient. + !! @param[in] rho0 Reference products density. + !! @param[out] dpcold_drho Density derivative of the cold-curve pressure. + subroutine s_jwl_dpcold_drho(rho, A, B, R1, R2, omega, rho0, dpcold_drho) + + $:GPU_ROUTINE(function_name='s_jwl_dpcold_drho',parallelism='[seq]', cray_noinline=True) + + real(wp), intent(in) :: rho, A, B, R1, R2, omega, rho0 + real(wp), intent(out) :: dpcold_drho + real(wp) :: V, rho_safe + + rho_safe = max(rho, sgm_eps) + V = rho0/rho_safe + dpcold_drho = A*exp(-R1*V)*(V/rho_safe)*(R1 - omega/V - omega/(R1*V**2)) + B*exp(-R2*V)*(V/rho_safe)*(R2 - omega/V & + & - omega/(R2*V**2)) + + end subroutine s_jwl_dpcold_drho + + !> Compute the JWL isentropic sound-speed squared using the Rocflu/Stanley form. + !! @param[in] rho Material density. + !! @param[in] pres Pressure. + !! @param[in] A First JWL pressure coefficient. + !! @param[in] B Second JWL pressure coefficient. + !! @param[in] R1 First JWL exponential coefficient. + !! @param[in] R2 Second JWL exponential coefficient. + !! @param[in] omega JWL Gruneisen coefficient. + !! @param[in] rho0 Reference products density. + !! @param[out] c2 Isentropic sound speed squared. + subroutine s_jwl_sound_speed_squared(rho, pres, A, B, R1, R2, omega, rho0, c2) + + $:GPU_ROUTINE(function_name='s_jwl_sound_speed_squared',parallelism='[seq]', cray_noinline=True) + + real(wp), intent(in) :: rho, pres, A, B, R1, R2, omega, rho0 + real(wp), intent(out) :: c2 + real(wp) :: rho_safe, pcold, dpcold_drho, e + + ! c^2 = dp/drho|_e + (p/rho^2)*dp/de|_rho with p = pcold(rho) + omega*rho*e, so + ! c^2 = dpcold/drho + omega*e + omega*p/rho, with e recovered from p and pcold. + rho_safe = max(rho, sgm_eps) + call s_jwl_pcold(rho_safe, A, B, R1, R2, omega, rho0, pcold) + call s_jwl_dpcold_drho(rho_safe, A, B, R1, R2, omega, rho0, dpcold_drho) + + e = (pres - pcold)/(omega*rho_safe) + c2 = dpcold_drho + omega*e + omega*pres/rho_safe + call s_jwl_floor_positive(c2, sgm_eps) + + end subroutine s_jwl_sound_speed_squared + + !> Sound-speed squared for mixed JWL/ideal-gas states using the frozen (mass-weighted) mixture rule c^2 = sum_k Y_k*c_k^2, each + !! phase evaluated at its own density rho_k = (Y_k*rho)/alpha_k. The frozen estimate is smooth and monotone between the phase + !! values (avoiding Wood's interface dip) and only feeds the Riemann wave-speed estimate, not the pressure closure. + subroutine s_jwl_mixture_sound_speed_squared(rho, pres, Y, alpha_j, A, B, R1, R2, omega0, rho0, E0, air_e0, air_rho0, & + & air_gamma, c2) + + $:GPU_ROUTINE(function_name='s_jwl_mixture_sound_speed_squared',parallelism='[seq]', cray_noinline=True) + + real(wp), intent(in) :: rho, pres, Y, alpha_j, A, B, R1, R2, omega0, rho0, E0, air_e0, air_rho0, air_gamma + real(wp), intent(out) :: c2 + real(wp) :: rho_safe, Y_safe, a_j, a_a, rho1, rho2, c2_air, c2_jwl + + rho_safe = max(rho, sgm_eps) + Y_safe = min(max(Y, 0._wp), 1._wp) + a_j = min(max(alpha_j, 0._wp), 1._wp) + a_a = 1._wp - a_j + + if (a_j <= sgm_eps) then + c2 = (air_gamma + 1._wp)*pres/rho_safe + call s_jwl_floor_positive(c2, sgm_eps) + return + end if + + if (a_a <= sgm_eps) then + call s_jwl_sound_speed_squared(rho_safe, pres, A, B, R1, R2, omega0, rho0, c2) + call s_jwl_floor_positive(c2, sgm_eps) + return + end if + + rho1 = max(Y_safe*rho_safe/a_j, sgm_eps) + rho2 = max((1._wp - Y_safe)*rho_safe/a_a, sgm_eps) + + call s_jwl_sound_speed_squared(rho1, pres, A, B, R1, R2, omega0, rho0, c2_jwl) + c2_air = (air_gamma + 1._wp)*pres/rho2 + call s_jwl_floor_positive(c2_air, sgm_eps) + call s_jwl_floor_positive(c2_jwl, sgm_eps) + + ! Frozen (mass-weighted) mixture sound speed: smooth and monotone between the phase values, avoiding Wood's interface dip + c2 = Y_safe*c2_jwl + (1._wp - Y_safe)*c2_air + call s_jwl_floor_positive(c2, sgm_eps) + + end subroutine s_jwl_mixture_sound_speed_squared + + !> JWL/ideal-gas mixture pressure from energy and density via the closed-form isobaric (mechanical-equilibrium) closure. Each + !! phase is evaluated at its own density rho_k = (Y_k*rho)/alpha_k; both EOS are linear in pressure, so the common pressure that + !! partitions the cell energy is exact (no iteration) and recovers the pure-air and pure-JWL limits. + subroutine s_jwl_pressure_er(rho, e, Y, alpha_j, A, B, R1, R2, omega0, rho0, E0, air_e0, air_rho0, air_gamma, pres) + + $:GPU_ROUTINE(function_name='s_jwl_pressure_er',parallelism='[seq]', cray_noinline=True) + + real(wp), intent(in) :: rho, e, Y, alpha_j, A, B, R1, R2, omega0, rho0, E0, air_e0, air_rho0, air_gamma + real(wp), intent(out) :: pres + real(wp) :: rho_safe, Y_safe, a_j, a_a, rho1, rhoe, pref1, Kj + + rho_safe = max(rho, sgm_eps) + Y_safe = min(max(Y, 0._wp), 1._wp) + a_j = min(max(alpha_j, 0._wp), 1._wp) + a_a = 1._wp - a_j + rhoe = rho_safe*e + + if (a_j <= sgm_eps) then + pres = air_gamma*rhoe + call s_jwl_floor_positive(pres, sgm_eps) + return + end if + + if (a_a <= sgm_eps) then + rho1 = rho_safe + else + rho1 = max(Y_safe*rho_safe/a_j, sgm_eps) + end if + + call s_jwl_pcold(rho1, A, B, R1, R2, omega0, rho0, pref1) + Kj = 1._wp/max(omega0, sgm_eps) + + pres = (rhoe + a_j*Kj*pref1)/max(a_j*Kj + a_a/max(air_gamma, sgm_eps), sgm_eps) + call s_jwl_floor_positive(pres, sgm_eps) + + end subroutine s_jwl_pressure_er + + !> Specific internal energy from pressure and density: exact inverse of the isobaric mixture pressure in s_jwl_pressure_er, + !! keeping primitive<->conservative consistent. + subroutine s_jwl_energy_pr(rho, pres, Y, alpha_j, A, B, R1, R2, omega0, rho0, E0, air_e0, air_rho0, air_gamma, e) + + $:GPU_ROUTINE(function_name='s_jwl_energy_pr',parallelism='[seq]', cray_noinline=True) + + real(wp), intent(in) :: rho, pres, Y, alpha_j, A, B, R1, R2, omega0, rho0, E0, air_e0, air_rho0, air_gamma + real(wp), intent(out) :: e + real(wp) :: rho_safe, Y_work, a_j, a_a, rho1, pref1, Kj + + rho_safe = max(rho, sgm_eps) + Y_work = min(max(Y, 0._wp), 1._wp) + a_j = min(max(alpha_j, 0._wp), 1._wp) + a_a = 1._wp - a_j + + if (a_j <= sgm_eps) then + e = pres/max(air_gamma*rho_safe, sgm_eps) + call s_jwl_floor_nonnegative(e) + return + end if + + if (a_a <= sgm_eps) then + rho1 = rho_safe + else + rho1 = max(Y_work*rho_safe/a_j, sgm_eps) + end if + + call s_jwl_pcold(rho1, A, B, R1, R2, omega0, rho0, pref1) + Kj = 1._wp/max(omega0, sgm_eps) + + e = (pres*(a_j*Kj + a_a/max(air_gamma, sgm_eps)) - a_j*Kj*pref1)/rho_safe + ! Sub-cold-curve finite states give e < 0; floor those while preserving NaNs. + call s_jwl_floor_nonnegative(e) + + end subroutine s_jwl_energy_pr + + !> Kuhl/Khasainov temperature-form mixture pressure: p = Y*(A*exp(-R1*V) + B*exp(-R2*V)) + rho*R_mix*T, with the temperature T + !! recovered from e. Both phases share the cell density rho; alpha_j is unused. + subroutine s_jwl_kuhl_pressure_er(rho, e, Y, alpha_j, A, B, R1, R2, omega0, rho0, E0, air_e0, air_rho0, air_gamma, pres) + + $:GPU_ROUTINE(function_name='s_jwl_kuhl_pressure_er',parallelism='[seq]', cray_noinline=True) + + real(wp), intent(in) :: rho, e, Y, alpha_j, A, B, R1, R2, omega0, rho0, E0, air_e0, air_rho0, air_gamma + real(wp), intent(out) :: pres + real(wp) :: rho_safe, Y_safe, V, exp1, exp2, pbase, ecold, cv_mix, R_mix, T + + rho_safe = max(rho, sgm_eps) + Y_safe = min(max(Y, 0._wp), 1._wp) + V = rho0/rho_safe + exp1 = exp(-R1*V) + exp2 = exp(-R2*V) + pbase = A*exp1 + B*exp2 + ecold = A/(R1*rho0)*exp1 + B/(R2*rho0)*exp2 + cv_mix = max(Y_safe*jwl_cv_prod + (1._wp - Y_safe)*jwl_cv_air, sgm_eps) + ! Positive because omega0, air_gamma, and both cv values are validated positive, and Y_safe is bounded. + R_mix = Y_safe*omega0*jwl_cv_prod + (1._wp - Y_safe)*air_gamma*jwl_cv_air + T = (e - Y_safe*ecold)/cv_mix + call s_jwl_floor_positive(T, sgm_eps) + pres = Y_safe*pbase + rho_safe*R_mix*T + call s_jwl_floor_positive(pres, sgm_eps) + + end subroutine s_jwl_kuhl_pressure_er + + !> Specific internal energy from pressure and density: exact inverse of the Kuhl/Khasainov closure. alpha_j is unused. + subroutine s_jwl_kuhl_energy_pr(rho, pres, Y, alpha_j, A, B, R1, R2, omega0, rho0, E0, air_e0, air_rho0, air_gamma, e) + + $:GPU_ROUTINE(function_name='s_jwl_kuhl_energy_pr',parallelism='[seq]', cray_noinline=True) + + real(wp), intent(in) :: rho, pres, Y, alpha_j, A, B, R1, R2, omega0, rho0, E0, air_e0, air_rho0, air_gamma + real(wp), intent(out) :: e + real(wp) :: rho_safe, Y_safe, p_safe, V, exp1, exp2, pbase, ecold, cv_mix, R_mix, T + + rho_safe = max(rho, sgm_eps) + Y_safe = min(max(Y, 0._wp), 1._wp) + p_safe = pres + call s_jwl_floor_positive(p_safe, sgm_eps) + V = rho0/rho_safe + exp1 = exp(-R1*V) + exp2 = exp(-R2*V) + pbase = A*exp1 + B*exp2 + ecold = A/(R1*rho0)*exp1 + B/(R2*rho0)*exp2 + cv_mix = max(Y_safe*jwl_cv_prod + (1._wp - Y_safe)*jwl_cv_air, sgm_eps) + ! Positive because omega0, air_gamma, and both cv values are validated positive, and Y_safe is bounded. + R_mix = Y_safe*omega0*jwl_cv_prod + (1._wp - Y_safe)*air_gamma*jwl_cv_air + T = (p_safe - Y_safe*pbase)/max(rho_safe*R_mix, sgm_eps) + call s_jwl_floor_positive(T, sgm_eps) + e = Y_safe*ecold + cv_mix*T + call s_jwl_floor_nonnegative(e) + + end subroutine s_jwl_kuhl_energy_pr + + !> Sound speed for the Kuhl/Khasainov closure, treated as a Mie-Gruneisen EOS with constant-Y Gamma_eff = R_mix/Cv_mix. + subroutine s_jwl_kuhl_sound_speed_squared(rho, pres, Y, alpha_j, A, B, R1, R2, omega0, rho0, E0, air_e0, air_rho0, air_gamma, & + & c2) + + $:GPU_ROUTINE(function_name='s_jwl_kuhl_sound_speed_squared',parallelism='[seq]', cray_noinline=True) + + real(wp), intent(in) :: rho, pres, Y, alpha_j, A, B, R1, R2, omega0, rho0, E0, air_e0, air_rho0, air_gamma + real(wp), intent(out) :: c2 + real(wp) :: rho_safe, Y_safe, V, exp1, exp2, pbase, ecold, dpbase, decold, cv_mix, R_mix, Gamma_eff, e, dPeff + + rho_safe = max(rho, sgm_eps) + Y_safe = min(max(Y, 0._wp), 1._wp) + V = rho0/rho_safe + exp1 = exp(-R1*V) + exp2 = exp(-R2*V) + pbase = A*exp1 + B*exp2 + ecold = A/(R1*rho0)*exp1 + B/(R2*rho0)*exp2 + dpbase = (A*R1*rho0*exp1 + B*R2*rho0*exp2)/(rho_safe*rho_safe) + decold = pbase/(rho_safe*rho_safe) + cv_mix = max(Y_safe*jwl_cv_prod + (1._wp - Y_safe)*jwl_cv_air, sgm_eps) + ! Positive because omega0, air_gamma, and both cv values are validated positive, and Y_safe is bounded. + R_mix = Y_safe*omega0*jwl_cv_prod + (1._wp - Y_safe)*air_gamma*jwl_cv_air + Gamma_eff = R_mix/cv_mix + e = (pres - Y_safe*(pbase - Gamma_eff*rho_safe*ecold))/max(Gamma_eff*rho_safe, sgm_eps) + call s_jwl_floor_nonnegative(e) + dPeff = Y_safe*dpbase - Gamma_eff*Y_safe*(ecold + rho_safe*decold) + c2 = dPeff + Gamma_eff*(e + pres/rho_safe) + call s_jwl_floor_positive(c2, sgm_eps) + + end subroutine s_jwl_kuhl_sound_speed_squared + + !> p-T-equilibrium mixture pressure (Garno 2020, ref [22]): find the products volume fraction alpha_j that balances the two + !! phase pressures. The shared temperature is closed-form from the energy split, so the residual p_j - p_a is monotone in + !! alpha_j and solved with the bracket-preserving Illinois method. + subroutine s_jwl_ptequil_pressure_er(rho, e, Y, A, B, R1, R2, omega0, rho0, air_gamma, cv_j, cv_a, pres) + + $:GPU_ROUTINE(function_name='s_jwl_ptequil_pressure_er',parallelism='[seq]', cray_noinline=True) + + real(wp), intent(in) :: rho, e, Y, A, B, R1, R2, omega0, rho0, air_gamma, cv_j, cv_a + real(wp), intent(out) :: pres + real(wp) :: rho_s, Y_s, cv_mix, a_lo, a_hi, a_m, rj, ra, V, ecold, T, pj, pa, f_lo, f_m, pcg + integer :: it + + rho_s = max(rho, sgm_eps) + Y_s = min(max(Y, 0._wp), 1._wp) + + ! Near-pure cells: the equilibrium root sits within ~(1-Y) of the alpha bracket end, where the + ! solve is ill-conditioned, so below the cutoff evaluate the single-phase EOS directly. + if (Y_s <= jwl_pure_cutoff) then + pres = air_gamma*rho_s*e + call s_jwl_floor_positive(pres, sgm_eps) + return + else if (1._wp - Y_s <= jwl_pure_cutoff) then + call s_jwl_pcold(rho_s, A, B, R1, R2, omega0, rho0, pcg) + pres = pcg + omega0*rho_s*e + call s_jwl_floor_positive(pres, sgm_eps) + return + end if + + cv_mix = max(Y_s*cv_j + (1._wp - Y_s)*cv_a, sgm_eps) + + a_lo = sgm_eps + a_hi = 1._wp - sgm_eps + rj = max(Y_s*rho_s/a_lo, sgm_eps) + ra = max((1._wp - Y_s)*rho_s/(1._wp - a_lo), sgm_eps) + V = rho0/rj + ecold = A/(R1*rho0)*exp(-R1*V) + B/(R2*rho0)*exp(-R2*V) + T = (e - Y_s*ecold)/cv_mix + call s_jwl_floor_positive(T, sgm_eps) + pj = A*exp(-R1*V) + B*exp(-R2*V) + omega0*rj*cv_j*T + pa = air_gamma*ra*cv_a*T + f_lo = pj - pa + pres = 0.5_wp*(pj + pa) + + ! Bisection: a_m stays strictly inside the bracket every step, so the 1/a_m, 1/(1-a_m) + ! phasic densities never hit their endpoint singularities. + do it = 1, 60 + a_m = 0.5_wp*(a_lo + a_hi) + rj = max(Y_s*rho_s/a_m, sgm_eps) + ra = max((1._wp - Y_s)*rho_s/(1._wp - a_m), sgm_eps) + V = rho0/rj + ecold = A/(R1*rho0)*exp(-R1*V) + B/(R2*rho0)*exp(-R2*V) + T = (e - Y_s*ecold)/cv_mix + call s_jwl_floor_positive(T, sgm_eps) + pj = A*exp(-R1*V) + B*exp(-R2*V) + omega0*rj*cv_j*T + pa = air_gamma*ra*cv_a*T + f_m = pj - pa + pres = 0.5_wp*(pj + pa) + if (abs(f_m) <= jwl_root_rel_tol*max(abs(pres), sgm_eps)) exit + if (f_lo*f_m > 0._wp) then + a_lo = a_m + f_lo = f_m + else + a_hi = a_m + end if + end do + call s_jwl_floor_positive(pres, sgm_eps) + + end subroutine s_jwl_ptequil_pressure_er + + !> Specific internal energy for the p-T-equilibrium mixture: inverse of s_jwl_ptequil_pressure_er. With p known the air phase + !! fixes T in closed form, so the products-pressure residual p_j(alpha_j) - p is solved for alpha_j, then e is assembled. + subroutine s_jwl_ptequil_energy_pr(rho, pres, Y, A, B, R1, R2, omega0, rho0, air_gamma, cv_j, cv_a, e) + + $:GPU_ROUTINE(function_name='s_jwl_ptequil_energy_pr',parallelism='[seq]', cray_noinline=True) + + real(wp), intent(in) :: rho, pres, Y, A, B, R1, R2, omega0, rho0, air_gamma, cv_j, cv_a + real(wp), intent(out) :: e + real(wp) :: rho_s, Y_s, p_s, a_lo, a_hi, a_m, rj, ra, V, ecold, T, pj, pcg, g_lo, g_hi, g_m + integer :: it + + rho_s = max(rho, sgm_eps) + Y_s = min(max(Y, 0._wp), 1._wp) + p_s = pres + call s_jwl_floor_positive(p_s, sgm_eps) + + if (Y_s <= jwl_pure_cutoff) then + e = p_s/max(air_gamma*rho_s, sgm_eps) + call s_jwl_floor_nonnegative(e) + return + else if (1._wp - Y_s <= jwl_pure_cutoff) then + call s_jwl_pcold(rho_s, A, B, R1, R2, omega0, rho0, pcg) + e = (p_s - pcg)/max(omega0*rho_s, sgm_eps) + call s_jwl_floor_nonnegative(e) + return + end if + + a_lo = sgm_eps + a_hi = 1._wp - sgm_eps + rj = max(Y_s*rho_s/a_lo, sgm_eps) + ra = max((1._wp - Y_s)*rho_s/(1._wp - a_lo), sgm_eps) + V = rho0/rj + T = p_s/max(air_gamma*ra*cv_a, sgm_eps) + pj = A*exp(-R1*V) + B*exp(-R2*V) + omega0*rj*cv_j*T + g_lo = pj - p_s + + rj = max(Y_s*rho_s/a_hi, sgm_eps) + ra = max((1._wp - Y_s)*rho_s/(1._wp - a_hi), sgm_eps) + V = rho0/rj + T = p_s/max(air_gamma*ra*cv_a, sgm_eps) + pj = A*exp(-R1*V) + B*exp(-R2*V) + omega0*rj*cv_j*T + g_hi = pj - p_s + + ! No sign change across (0,1) means no root: fall back to pure-JWL energy. + if (g_lo*g_hi >= 0._wp) then + call s_jwl_pcold(rho_s, A, B, R1, R2, omega0, rho0, pcg) + e = (p_s - pcg)/max(omega0*rho_s, sgm_eps) + call s_jwl_floor_nonnegative(e) + return + end if + + ! Bisection: a_m stays strictly inside the bracket every step, so the 1/a_m, 1/(1-a_m) + ! phasic densities never hit their endpoint singularities. + do it = 1, 60 + a_m = 0.5_wp*(a_lo + a_hi) + rj = max(Y_s*rho_s/a_m, sgm_eps) + ra = max((1._wp - Y_s)*rho_s/(1._wp - a_m), sgm_eps) + V = rho0/rj + T = p_s/max(air_gamma*ra*cv_a, sgm_eps) + pj = A*exp(-R1*V) + B*exp(-R2*V) + omega0*rj*cv_j*T + g_m = pj - p_s + if (abs(g_m) <= jwl_root_rel_tol*p_s) exit + if (g_lo*g_m > 0._wp) then + a_lo = a_m + g_lo = g_m + else + a_hi = a_m + end if + end do + + ecold = A/(R1*rho0)*exp(-R1*V) + B/(R2*rho0)*exp(-R2*V) + e = (Y_s*cv_j + (1._wp - Y_s)*cv_a)*T + Y_s*ecold + call s_jwl_floor_nonnegative(e) + + end subroutine s_jwl_ptequil_energy_pr + + !> Garno (2020) "Rocflu" single-fluid blended JWL/ideal-gas EOS. The cold-curve weight g_e ramps with mixture energy and the + !! Grueneisen omega ramps with mixture density (g_rho); the blend applies only between the pure-material cutoffs, where the + !! unmodified JWL or ideal-gas EOS is used instead. + subroutine s_jwl_rocflu_pressure_er(rho, e, Y, A, B, R1, R2, omega0, rho0, E0, air_e0, air_rho0, air_gamma, pres) + + $:GPU_ROUTINE(function_name='s_jwl_rocflu_pressure_er',parallelism='[seq]', cray_noinline=True) + + real(wp), intent(in) :: rho, e, Y, A, B, R1, R2, omega0, rho0, E0, air_e0, air_rho0, air_gamma + real(wp), intent(out) :: pres + real(wp) :: rho_s, Y_s, V, g_rho, g_e, om, e0s, cab + + rho_s = max(rho, sgm_eps) + Y_s = min(max(Y, 0._wp), 1._wp) + + if (Y_s <= jwl_pure_cutoff) then + pres = air_gamma*rho_s*e + call s_jwl_floor_positive(pres, sgm_eps) + return + else if (Y_s >= 1._wp - jwl_pure_cutoff) then + call s_jwl_pcold(rho_s, A, B, R1, R2, omega0, rho0, cab) + pres = cab + omega0*rho_s*e + call s_jwl_floor_positive(pres, sgm_eps) + return + end if + + V = rho0/rho_s + g_rho = min(max((rho_s - air_rho0)/max(rho0 - air_rho0, sgm_eps), 0._wp), 1._wp) + om = air_gamma + (omega0 - air_gamma)*g_rho + e0s = E0/max(rho0, sgm_eps) + g_e = min(max((e - air_e0)/max(e0s - air_e0, sgm_eps), 0._wp), 1._wp) + call s_jwl_pcold(rho_s, A, B, R1, R2, om, rho0, cab) + pres = g_e*cab + om*rho_s*e + call s_jwl_floor_positive(pres, sgm_eps) + + end subroutine s_jwl_rocflu_pressure_er + + !> Specific internal energy for the Rocflu blend: inverse of s_jwl_rocflu_pressure_er. The pure-material guards mirror pressure + !! recovery; in the mixed branch p is linear in e while the energy blend is unsaturated, so we invert linearly then correct if + !! g_e clamps. + subroutine s_jwl_rocflu_energy_pr(rho, pres, Y, A, B, R1, R2, omega0, rho0, E0, air_e0, air_rho0, air_gamma, 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, air_e0, air_rho0, air_gamma + real(wp), intent(out) :: e + real(wp) :: rho_s, Y_s, V, g_rho, om, e0s, cab, kab, g_e + + rho_s = max(rho, sgm_eps) + Y_s = min(max(Y, 0._wp), 1._wp) + + if (Y_s <= jwl_pure_cutoff) then + e = pres/max(air_gamma*rho_s, sgm_eps) + call s_jwl_floor_nonnegative(e) + return + else if (Y_s >= 1._wp - jwl_pure_cutoff) then + call s_jwl_pcold(rho_s, A, B, R1, R2, omega0, rho0, cab) + e = (pres - cab)/max(omega0*rho_s, sgm_eps) + call s_jwl_floor_nonnegative(e) + return + end if + + V = rho0/rho_s + g_rho = min(max((rho_s - air_rho0)/max(rho0 - air_rho0, sgm_eps), 0._wp), 1._wp) + om = air_gamma + (omega0 - air_gamma)*g_rho + e0s = E0/max(rho0, sgm_eps) + call s_jwl_pcold(rho_s, A, B, R1, R2, om, rho0, cab) + kab = cab/max(e0s - air_e0, sgm_eps) + e = (pres + air_e0*kab)/max(kab + om*rho_s, sgm_eps) + g_e = (e - air_e0)/max(e0s - air_e0, sgm_eps) + if (g_e < 0._wp) then + e = pres/max(om*rho_s, sgm_eps) ! blend saturated to pure air + else if (g_e > 1._wp) then + e = (pres - cab)/max(om*rho_s, sgm_eps) ! blend saturated to full products + end if + call s_jwl_floor_nonnegative(e) + + end subroutine s_jwl_rocflu_energy_pr + + !> Isentropic sound-speed squared for the Rocflu blended EOS (Garno 2020). Writing p = (kab + om*rho)*e - air_e0*kab in + !! Grueneisen form gives c^2 = dp/drho|_e + dp/de|_rho * p/rho^2 directly. Unlike s_jwl_mixture_sound_speed_squared this never + !! forms phasic densities, so it is safe where alpha_j is a blending marker rather than a volume fraction. + subroutine s_jwl_rocflu_sound_speed_squared(rho, pres, Y, A, B, R1, R2, omega0, rho0, E0, air_e0, air_rho0, air_gamma, c2) + + $:GPU_ROUTINE(function_name='s_jwl_rocflu_sound_speed_squared',parallelism='[seq]', cray_noinline=True) + + real(wp), intent(in) :: rho, pres, Y, A, B, R1, R2, omega0, rho0, E0, air_e0, air_rho0, air_gamma + real(wp), intent(out) :: c2 + real(wp) :: rho_s, Y_s, V, g_rho, om, e0s, kab_scale, exp1, exp2, cab, kab, dom_drho, dcab_drho, dcab_dom, e, g_e + + rho_s = max(rho, sgm_eps) + Y_s = min(max(Y, 0._wp), 1._wp) + + ! Endpoint guards: pure air or pure products bypass the blend entirely. + if (Y_s <= jwl_pure_cutoff) then + c2 = (air_gamma + 1._wp)*pres/rho_s + call s_jwl_floor_positive(c2, sgm_eps) + return + else if (Y_s >= 1._wp - jwl_pure_cutoff) then + call s_jwl_sound_speed_squared(rho_s, pres, A, B, R1, R2, omega0, rho0, c2) + return + end if + + ! Blended Gruneisen coefficient om(rho) and cold-curve cab(rho, om). + V = rho0/rho_s + g_rho = min(max((rho_s - air_rho0)/max(rho0 - air_rho0, sgm_eps), 0._wp), 1._wp) + om = air_gamma + (omega0 - air_gamma)*g_rho + e0s = E0/max(rho0, sgm_eps) + kab_scale = max(e0s - air_e0, sgm_eps) + exp1 = exp(-R1*V) + exp2 = exp(-R2*V) + call s_jwl_pcold(rho_s, A, B, R1, R2, om, rho0, cab) + kab = cab/kab_scale + + ! Recover e from (rho, pres) using the Rocflu inverse (matches s_jwl_rocflu_energy_pr). + e = (pres + air_e0*kab)/max(kab + om*rho_s, sgm_eps) + call s_jwl_floor_nonnegative(e) + g_e = (e - air_e0)/kab_scale + + ! d(om)/d(rho): non-zero only in the g_rho interior. + if (g_rho > sgm_eps .and. 1._wp - g_rho > sgm_eps) then + dom_drho = (omega0 - air_gamma)/max(rho0 - air_rho0, sgm_eps) + else + dom_drho = 0._wp + end if + + ! d(cab)/d(rho): frozen-om part plus om-variation part (dcab_dom * dom_drho). + call s_jwl_dpcold_drho(rho_s, A, B, R1, R2, om, rho0, dcab_drho) + dcab_dom = -(A*exp1/(R1*V) + B*exp2/(R2*V)) + dcab_drho = dcab_drho + dcab_dom*dom_drho + + ! c^2 = dp/drho|_e + dp/de|_rho * p/rho^2. Three cases based on g_e saturation. + if (g_e <= 0._wp) then + ! g_e clamped at 0: p = om*rho*e, pure Mie-Gruneisen with blended om. + c2 = (dom_drho*rho_s + om)*e + om*pres/rho_s + else if (g_e >= 1._wp) then + ! g_e clamped at 1: p = cab + om*rho*e, JWL form at blended om. + c2 = dcab_drho + (dom_drho*rho_s + om)*e + om*pres/rho_s + else + ! Unsaturated interior: dp/drho|_e = (dcab/drho/kab_scale)*(e-air_e0) + (dom/drho*rho+om)*e + ! dp/de|_rho = kab + om*rho + c2 = (dcab_drho/kab_scale)*(e - air_e0) + (dom_drho*rho_s + om)*e + (kab + om*rho_s)*pres/rho_s**2 + end if + call s_jwl_floor_positive(c2, sgm_eps) + + end subroutine s_jwl_rocflu_sound_speed_squared + + !> Dispatch pressure-from-energy to the active JWL closure. + !! @param[in] rho Mixture density. + !! @param[in] e Mixture specific internal energy. + !! @param[in] Y Bounded JWL products mass fraction. + !! @param[in] alpha_j Bounded JWL products volume fraction. + !! @param[in] jidx Index into the module jwl_*s arrays. + !! @param[out] pres Mixture pressure. + subroutine s_jwl_mix_pressure_er(rho, e, Y, alpha_j, jidx, pres) + + $:GPU_ROUTINE(function_name='s_jwl_mix_pressure_er',parallelism='[seq]', cray_noinline=True) + + real(wp), intent(in) :: rho, e, Y, alpha_j + integer, intent(in) :: jidx + real(wp), intent(out) :: pres + + if (Y <= sgm_eps .or. alpha_j <= sgm_eps) then + pres = jwl_air_gammas(jidx)*max(rho, sgm_eps)*e + call s_jwl_floor_positive(pres, sgm_eps) + return + else if (Y >= 1._wp - jwl_endpoint_tol .and. alpha_j >= 1._wp - jwl_endpoint_tol) then + call s_jwl_pcold(max(rho, sgm_eps), jwl_As(jidx), jwl_Bs(jidx), jwl_R1s(jidx), jwl_R2s(jidx), jwl_omegas(jidx), & + & jwl_rho0s(jidx), pres) + pres = pres + jwl_omegas(jidx)*max(rho, sgm_eps)*e + call s_jwl_floor_positive(pres, sgm_eps) + return + end if + + select case (jwl_mix_type) + case (jwl_mix_type_kuhl) + call s_jwl_kuhl_pressure_er(rho, e, Y, alpha_j, jwl_As(jidx), jwl_Bs(jidx), jwl_R1s(jidx), jwl_R2s(jidx), & + & jwl_omegas(jidx), jwl_rho0s(jidx), jwl_E0s(jidx), jwl_air_e0s(jidx), & + & jwl_air_rho0s(jidx), jwl_air_gammas(jidx), pres) + case (jwl_mix_type_ptequil) + call s_jwl_ptequil_pressure_er(rho, e, Y, jwl_As(jidx), jwl_Bs(jidx), jwl_R1s(jidx), jwl_R2s(jidx), jwl_omegas(jidx), & + & jwl_rho0s(jidx), jwl_air_gammas(jidx), jwl_cv_prod, jwl_cv_air, pres) + case (jwl_mix_type_rocflu) + call s_jwl_rocflu_pressure_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_air_e0s(jidx), jwl_air_rho0s(jidx), & + & jwl_air_gammas(jidx), pres) + case (jwl_mix_type_isobaric) + call s_jwl_pressure_er(rho, e, Y, alpha_j, jwl_As(jidx), jwl_Bs(jidx), jwl_R1s(jidx), jwl_R2s(jidx), & + & jwl_omegas(jidx), jwl_rho0s(jidx), jwl_E0s(jidx), jwl_air_e0s(jidx), jwl_air_rho0s(jidx), & + & jwl_air_gammas(jidx), pres) + case default + call s_jwl_pressure_er(rho, e, Y, alpha_j, jwl_As(jidx), jwl_Bs(jidx), jwl_R1s(jidx), jwl_R2s(jidx), & + & jwl_omegas(jidx), jwl_rho0s(jidx), jwl_E0s(jidx), jwl_air_e0s(jidx), jwl_air_rho0s(jidx), & + & jwl_air_gammas(jidx), pres) + end select + + end subroutine s_jwl_mix_pressure_er + + !> Dispatch energy-from-pressure to the active JWL closure (inverse of s_jwl_mix_pressure_er). + !! @param[in] rho Mixture density. + !! @param[in] pres Mixture pressure. + !! @param[in] Y Bounded JWL products mass fraction. + !! @param[in] alpha_j Bounded JWL products volume fraction. + !! @param[in] jidx Index into the module jwl_*s arrays. + !! @param[out] e Mixture specific internal energy. + subroutine s_jwl_mix_energy_pr(rho, pres, Y, alpha_j, jidx, e) + + $:GPU_ROUTINE(function_name='s_jwl_mix_energy_pr',parallelism='[seq]', cray_noinline=True) + + real(wp), intent(in) :: rho, pres, Y, alpha_j + integer, intent(in) :: jidx + real(wp), intent(out) :: e + + if (Y <= sgm_eps .or. alpha_j <= sgm_eps) then + e = pres/max(jwl_air_gammas(jidx)*max(rho, sgm_eps), sgm_eps) + call s_jwl_floor_nonnegative(e) + return + else if (Y >= 1._wp - jwl_endpoint_tol .and. alpha_j >= 1._wp - jwl_endpoint_tol) then + call s_jwl_pcold(max(rho, sgm_eps), jwl_As(jidx), jwl_Bs(jidx), jwl_R1s(jidx), jwl_R2s(jidx), jwl_omegas(jidx), & + & jwl_rho0s(jidx), e) + e = (pres - e)/max(jwl_omegas(jidx)*max(rho, sgm_eps), sgm_eps) + call s_jwl_floor_nonnegative(e) + return + end if + + select case (jwl_mix_type) + case (jwl_mix_type_kuhl) + call s_jwl_kuhl_energy_pr(rho, pres, Y, alpha_j, jwl_As(jidx), jwl_Bs(jidx), jwl_R1s(jidx), jwl_R2s(jidx), & + & jwl_omegas(jidx), jwl_rho0s(jidx), jwl_E0s(jidx), jwl_air_e0s(jidx), jwl_air_rho0s(jidx), & + & jwl_air_gammas(jidx), e) + case (jwl_mix_type_ptequil) + call s_jwl_ptequil_energy_pr(rho, pres, Y, jwl_As(jidx), jwl_Bs(jidx), jwl_R1s(jidx), jwl_R2s(jidx), & + & jwl_omegas(jidx), jwl_rho0s(jidx), jwl_air_gammas(jidx), jwl_cv_prod, jwl_cv_air, e) + case (jwl_mix_type_rocflu) + call s_jwl_rocflu_energy_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_air_e0s(jidx), jwl_air_rho0s(jidx), & + & jwl_air_gammas(jidx), e) + case (jwl_mix_type_isobaric) + call s_jwl_energy_pr(rho, pres, Y, alpha_j, jwl_As(jidx), jwl_Bs(jidx), jwl_R1s(jidx), jwl_R2s(jidx), & + & jwl_omegas(jidx), jwl_rho0s(jidx), jwl_E0s(jidx), jwl_air_e0s(jidx), jwl_air_rho0s(jidx), & + & jwl_air_gammas(jidx), e) + case default + call s_jwl_energy_pr(rho, pres, Y, alpha_j, jwl_As(jidx), jwl_Bs(jidx), jwl_R1s(jidx), jwl_R2s(jidx), & + & jwl_omegas(jidx), jwl_rho0s(jidx), jwl_E0s(jidx), jwl_air_e0s(jidx), jwl_air_rho0s(jidx), & + & jwl_air_gammas(jidx), e) + end select + + ! Each closure already floors its own output (e >= 0), so no post-call mask is applied + ! here: a NaN from a misbehaving closure propagates instead of being hidden. + + end subroutine s_jwl_mix_energy_pr + + !> Allocate and populate the per-fluid JWL parameter tables from fluid_pp, identify the JWL fluid (jwl_idx), and cache the + !! products/air specific heats used by the p-T-equilibrium closure. Called from the variables-conversion module initializer. + impure subroutine s_initialize_jwl_module + + use m_mpi_common, only: s_mpi_abort + use m_helper_basic, only: f_is_default + + integer :: i, n_jwl + + @:ALLOCATE(jwl_As (1:num_fluids)) + @:ALLOCATE(jwl_Bs (1:num_fluids)) + @:ALLOCATE(jwl_R1s (1:num_fluids)) + @:ALLOCATE(jwl_R2s (1:num_fluids)) + @:ALLOCATE(jwl_omegas(1:num_fluids)) + @:ALLOCATE(jwl_rho0s (1:num_fluids)) + @:ALLOCATE(jwl_E0s (1:num_fluids)) + @:ALLOCATE(jwl_air_e0s (1:num_fluids)) + @:ALLOCATE(jwl_air_rho0s (1:num_fluids)) + @:ALLOCATE(jwl_air_gammas (1:num_fluids)) + + jwl_idx = 0 + n_jwl = 0 + do i = 1, num_fluids + 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) = fluid_pp(i)%jwl_air_gamma + if (fluid_pp(i)%eos == eos_jwl) then + jwl_idx = i + n_jwl = n_jwl + 1 + ! Fail fast on the dflt_real sentinel: unset JWL parameters would otherwise + ! propagate as -1e6 through exp() and produce NaNs deep in the solver. + 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 jwl_E0 to all be set.') + end if + if (f_is_default(fluid_pp(i)%jwl_air_e0) .or. f_is_default(fluid_pp(i)%jwl_air_rho0) & + & .or. f_is_default(fluid_pp(i)%jwl_air_gamma)) then + call s_mpi_abort('fluid_pp%eos = eos_jwl requires jwl_air_e0, jwl_air_rho0, and jwl_air_gamma to all 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_air_rho0 <= 0._wp & + & .or. fluid_pp(i)%jwl_air_gamma <= 0._wp) then + call s_mpi_abort('JWL parameters jwl_R1, jwl_R2, jwl_omega, jwl_rho0, jwl_air_rho0, ' & + & // 'and jwl_air_gamma must be positive.') + end if + 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 + + ! Specific heats for the p-T-equilibrium closure: products from the JWL fluid, air from the first ideal-gas fluid. + jwl_cv_prod = 0._wp + jwl_cv_air = 0._wp + if (jwl_idx > 0) jwl_cv_prod = fluid_pp(jwl_idx)%cv + do i = 1, num_fluids + if (fluid_pp(i)%eos == eos_stiffened_gas) then + jwl_cv_air = fluid_pp(i)%cv + exit + end if + end do + + ! The Kuhl and p-T-equilibrium closures split energy via specific heats; an unset + ! cv (dflt_real sentinel) or nonpositive cv silently corrupts T and p. + if (jwl_idx > 0 .and. (jwl_mix_type == jwl_mix_type_kuhl .or. jwl_mix_type == jwl_mix_type_ptequil)) then + if (f_is_default(jwl_cv_prod) .or. jwl_cv_prod <= 0._wp .or. f_is_default(jwl_cv_air) .or. jwl_cv_air <= 0._wp) then + call s_mpi_abort('jwl_mix_type_kuhl and jwl_mix_type_ptequil require positive ' & + & // 'fluid_pp%cv for both the JWL fluid and the ideal-gas fluid.') + end if + 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_idx]') + $:GPU_UPDATE(device='[jwl_cv_prod, jwl_cv_air]') + $:GPU_UPDATE(device='[jwl_mix_type]') + + end subroutine s_initialize_jwl_module + + !> 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) + + 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 db7f80faf2..3c9db2dc7a 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, jwl_mix_type_rocflu 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 +82,8 @@ 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, & + & jwl_alpha) $:GPU_ROUTINE(function_name='s_compute_pressure',parallelism='[seq]', cray_noinline=True) @@ -91,6 +94,8 @@ 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. + real(wp), intent(in), optional :: jwl_alpha !< JWL products volume fraction; bounded inside this routine. ! Chemistry real(wp), dimension(1:num_species), intent(in) :: rhoYks @@ -98,24 +103,39 @@ contains real(wp) :: E_e real(wp) :: e_Per_Kg, Pdyn_Per_Kg real(wp) :: T_guess + real(wp) :: eint, e_sp, Y_jwl, alpha_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 + alpha_jwl = 1._wp + if (present(jwl_alpha)) alpha_jwl = jwl_alpha + eint = energy - dyn_p + e_sp = eint/max(rho, sgm_eps) + call s_jwl_mix_pressure_er(rho, e_sp, Y_jwl, alpha_jwl, jwl_idx, pres) + 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 +150,21 @@ 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 + alpha_jwl = 1._wp + if (present(jwl_alpha)) alpha_jwl = jwl_alpha + e_sp = (energy - 0.5_wp*(mom**2._wp)/rho - E_e)/max(rho, sgm_eps) + call s_jwl_mix_pressure_er(rho, e_sp, Y_jwl, alpha_jwl, jwl_idx, pres) + 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 +372,8 @@ 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 +383,9 @@ 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 +527,7 @@ 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, alpha_jwl integer :: i, j, k, l !< Generic loop iterators real(wp) :: T real(wp) :: pres_mag @@ -503,8 +542,8 @@ 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, alpha_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 +711,20 @@ 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) + alpha_jwl = alpha_K(jwl_idx) + 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, jwl_alpha=alpha_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 @@ -921,6 +972,19 @@ 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,alpha) + 0.5*rho*|u|^2. + ! Y = alpha_rho_j/rho, alpha_j from the primitive adv slot. + block + real(wp) :: e_mix_jwl, Y_j, alpha_j + alpha_j = q_prim_vf(eqn_idx%adv%beg + jwl_idx - 1)%sf(j, k, l) + 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, alpha_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 @@ -1060,6 +1124,7 @@ 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, alpha_j integer :: i, j, k, l !< Generic loop iterators is1b = is1%beg; is1e = is1%end @@ -1072,7 +1137,7 @@ 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, alpha_j]') do l = is3b, is3e do k = is2b, is2e do j = is1b, is1e @@ -1118,6 +1183,13 @@ 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 + alpha_j = min(max(qK_prim_vf(j, k, l, eqn_idx%adv%beg + jwl_idx - 1), 0._wp), 1._wp) + 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, alpha_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 @@ -1234,11 +1306,13 @@ 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 #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 @@ -1247,7 +1321,43 @@ 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[in] alpha_jwl JWL products volume 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, alpha_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, alpha_jwl + real(wp), intent(out) :: c + real(wp) :: c2, Y_j, alpha_j + + Y_j = min(max(Y_jwl, 0._wp), 1._wp) + alpha_j = min(max(alpha_jwl, 0._wp), 1._wp) + + ! Rocflu is a single-fluid closure: alpha_j is a blending marker, not a phasic volume fraction. + if (jwl_mix_type == jwl_mix_type_rocflu) then + call s_jwl_rocflu_sound_speed_squared(rho, pres, Y_j, jwl_As(jwl_idx), jwl_Bs(jwl_idx), jwl_R1s(jwl_idx), & + & jwl_R2s(jwl_idx), jwl_omegas(jwl_idx), jwl_rho0s(jwl_idx), jwl_E0s(jwl_idx), & + & jwl_air_e0s(jwl_idx), jwl_air_rho0s(jwl_idx), jwl_air_gammas(jwl_idx), c2) + else + call s_jwl_mixture_sound_speed_squared(rho, pres, Y_j, alpha_j, jwl_As(jwl_idx), jwl_Bs(jwl_idx), jwl_R1s(jwl_idx), & + & jwl_R2s(jwl_idx), jwl_omegas(jwl_idx), jwl_rho0s(jwl_idx), jwl_E0s(jwl_idx), & + & jwl_air_e0s(jwl_idx), jwl_air_rho0s(jwl_idx), jwl_air_gammas(jwl_idx), c2) + end if + + if (c2 == c2) then + c = sqrt(max(c2, sgm_eps)) + else + c = c2 + end if + + 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_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_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/simulation/include/inline_riemann.fpp b/src/simulation/include/inline_riemann.fpp index b5ededfaa1..ab082a2100 100644 --- a/src/simulation/include/inline_riemann.fpp +++ b/src/simulation/include/inline_riemann.fpp @@ -68,6 +68,18 @@ end if #:enddef compute_average_state +#:def JWL_RECONSTRUCT_ENERGY() + ! JWL five-equation face energy from the inverse mixture EOS e(rho, p, Y, alpha). + ! The caller sets the bounded Y_jwl_L/Y_jwl_R first (the partial-density buffer + ! differs per solver); the bounded (Y, alpha) also feed the JWL sound-speed estimate. + alpha_jwl_L = min(max(alpha_L(jwl_idx), 0._wp), 1._wp) + alpha_jwl_R = min(max(alpha_R(jwl_idx), 0._wp), 1._wp) + call s_jwl_mix_energy_pr(rho_L, pres_L, Y_jwl_L, alpha_jwl_L, jwl_idx, e_jwl_L) + call s_jwl_mix_energy_pr(rho_R, pres_R, Y_jwl_R, alpha_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_data_output.fpp b/src/simulation/m_data_output.fpp index 255e3a4dd3..e5dd2f6eef 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, alpha(jwl_idx), 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 diff --git a/src/simulation/m_global_parameters.fpp b/src/simulation/m_global_parameters.fpp index 8378324661..bb514c36d2 100644 --- a/src/simulation/m_global_parameters.fpp +++ b/src/simulation/m_global_parameters.fpp @@ -247,6 +247,11 @@ 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 + $: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]') + real(wp) :: mytime !< Current simulation time real(wp) :: finaltime !< Final simulation time type(pres_field), allocatable, dimension(:) :: pb_ts @@ -394,6 +399,8 @@ 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 diff --git a/src/simulation/m_riemann_solver_hll.fpp b/src/simulation/m_riemann_solver_hll.fpp index 72094aec7a..c250b0fddf 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 @@ -60,6 +61,7 @@ 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, alpha_jwl_L, alpha_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 @@ -121,8 +123,9 @@ 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, alpha_jwl_L, alpha_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 @@ -317,9 +320,17 @@ 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 @@ -358,17 +369,35 @@ 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, alpha_jwl_L, c_L) + call s_compute_jwl_speed_of_sound(pres_R, rho_R, Y_jwl_R, alpha_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(pres_R, rho_avg, 5.e-1_wp*(Y_jwl_L + Y_jwl_R), & + & 5.e-1_wp*(alpha_jwl_L + alpha_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 3fb89169ea..f1b2fdbdef 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 @@ -57,6 +58,7 @@ 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 @@ -73,6 +75,8 @@ 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) :: alpha_jwl_L, alpha_jwl_R real(wp) :: gamma_L, gamma_R real(wp) :: pi_inf_L, pi_inf_R real(wp) :: qv_L, qv_R @@ -144,12 +148,13 @@ contains & Ys_R, Xs_L, Xs_R, Gamma_iL, Gamma_iR, Cp_iL, Cp_iR, Yi_avg, Phi_avg, h_iL, h_iR, & & h_avg_2, tau_e_L, tau_e_R, flux_ene_e, xi_field_L, xi_field_R, pcorr, zcoef, rho_L, & & rho_R, pres_L, pres_R, E_L, E_R, H_L, H_R, Cp_avg, Cv_avg, T_avg, eps, c_sum_Yi_Phi, & - & T_L, T_R, 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, vel_L_tmp, vel_R_tmp, Ms_L, Ms_R, pres_SL, pres_SR, alpha_L_sum, & - & alpha_R_sum, rho_Star, E_Star, p_Star, p_K_Star, vel_K_star, 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]', firstprivate='[Re_size_loc1, Re_size_loc2]') + & T_L, T_R, Y_L, Y_R, alpha_jwl_L, alpha_jwl_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, vel_L_tmp, vel_R_tmp, Ms_L, Ms_R, pres_SL, pres_SR, & + & alpha_L_sum, alpha_R_sum, rho_Star, E_Star, p_Star, p_K_Star, vel_K_star, 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]', & + & 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 @@ -244,6 +249,7 @@ 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 @@ -557,13 +563,13 @@ contains ! 4-equation model (model_eqns=4): single pressure, velocity equilibrium $:GPU_PARALLEL_LOOP(collapse=3, private='[i, q, alpha_rho_L, alpha_rho_R, vel_L, vel_R, alpha_L, alpha_R, & & nbub_L, nbub_R, rho_L, rho_R, pres_L, pres_R, E_L, E_R, H_L, H_R, Cp_avg, Cv_avg, & - & T_avg, eps, c_sum_Yi_Phi, T_L, T_R, Y_L, Y_R, MW_L, MW_R, R_gas_L, R_gas_R, Cp_L, Cp_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, vel_L_tmp, vel_R_tmp, Ms_L, Ms_R, pres_SL, pres_SR, alpha_L_sum, & - & alpha_R_sum, rho_Star, E_Star, p_Star, p_K_Star, vel_K_star, 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, 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]') + & T_avg, eps, c_sum_Yi_Phi, T_L, T_R, Y_L, Y_R, alpha_jwl_L, alpha_jwl_R, MW_L, MW_R, & + & R_gas_L, R_gas_R, Cp_L, Cp_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, vel_L_tmp, vel_R_tmp, Ms_L, Ms_R, pres_SL, & + & pres_SR, alpha_L_sum, alpha_R_sum, rho_Star, E_Star, p_Star, p_K_Star, vel_K_star, 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, 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]') do l = ${Z_BND}$%beg, ${Z_BND}$%end do k = ${Y_BND}$%beg, ${Y_BND}$%end do j = ${X_BND}$%beg, ${X_BND}$%end @@ -614,6 +620,7 @@ 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 @@ -781,10 +788,11 @@ 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, alpha_jwl_L, alpha_jwl_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 @@ -873,6 +881,7 @@ 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 @@ -1176,12 +1185,13 @@ contains $:GPU_PARALLEL_LOOP(collapse=3, private='[Re_max, i, q, T_L, T_R, vel_L_rms, vel_R_rms, pres_L, pres_R, & & rho_L, gamma_L, pi_inf_L, qv_L, rho_R, gamma_R, pi_inf_R, qv_R, alpha_L_sum, & & alpha_R_sum, E_L, E_R, MW_L, MW_R, R_gas_L, R_gas_R, Cp_L, Cp_R, Cv_L, Cv_R, Gamm_L, & - & Gamm_R, Y_L, Y_R, H_L, H_R, qv_avg, rho_avg, gamma_avg, H_avg, c_L, c_R, c_avg, s_P, & - & s_M, xi_P, xi_M, xi_L, xi_R, xi_L_m1, xi_R_m1, Ms_L, Ms_R, pres_SL, pres_SR, vel_L, & - & 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]') + & Gamm_R, Y_L, Y_R, alpha_jwl_L, alpha_jwl_R, H_L, H_R, qv_avg, rho_avg, gamma_avg, & + & H_avg, c_L, c_R, c_avg, s_P, s_M, xi_P, xi_M, xi_L, xi_R, xi_L_m1, xi_R_m1, Ms_L, Ms_R, & + & pres_SL, pres_SR, vel_L, 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, 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 @@ -1314,10 +1324,18 @@ 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 @@ -1383,16 +1401,34 @@ 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, alpha_jwl_L, c_L) + call s_compute_jwl_speed_of_sound(pres_R, rho_R, Y_jwl_R, alpha_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(pres_R, rho_avg, 5.e-1_wp*(Y_jwl_L + Y_jwl_R), & + & 5.e-1_wp*(alpha_jwl_L + alpha_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 diff --git a/src/simulation/m_riemann_solver_lf.fpp b/src/simulation/m_riemann_solver_lf.fpp index f0df301a25..20f4173e75 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 @@ -60,6 +61,7 @@ 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, alpha_jwl_L, alpha_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 @@ -122,7 +124,8 @@ 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, alpha_jwl_L, alpha_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 @@ -315,9 +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 @@ -353,11 +364,20 @@ 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, alpha_jwl_L, c_L) + call s_compute_jwl_speed_of_sound(pres_R, rho_R, Y_jwl_R, alpha_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 7420404ef2..97073596a6 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 @@ -635,6 +636,7 @@ 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 +646,7 @@ 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 +657,16 @@ 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, alpha(jwl_idx), 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 diff --git a/tests/25B9827F/golden.txt b/tests/25B9827F/golden.txt new file mode 100644 index 0000000000..d3e92a7828 --- /dev/null +++ b/tests/25B9827F/golden.txt @@ -0,0 +1,42 @@ +D/cons.1.00.000000.dat 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 1.63e-05 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1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 \ No newline at end of file diff --git a/toolchain/mfc/case.py b/toolchain/mfc/case.py index 44a1da570e..63375cd8e4 100644 --- a/toolchain/mfc/case.py +++ b/toolchain/mfc/case.py @@ -422,8 +422,12 @@ def get_fpp(self, target, print=True) -> str: from . import build def _prepend() -> str: + num_fluids = int(self.params.get("num_fluids", 1)) + jwl_names = {"2", "jwl", "eos_jwl"} + jwl_active = any(str(self.params.get(f"fluid_pp({i})%eos", 1)).strip().lower() in jwl_names for i in range(1, num_fluids + 1)) return f"""\ #:set chemistry = {self.params.get("chemistry", "F") == "T"} +#:set jwl_active = {jwl_active} """ def _default(_) -> str: diff --git a/toolchain/mfc/params/definitions.py b/toolchain/mfc/params/definitions.py index 35eb19967f..a16937894f 100644 --- a/toolchain/mfc/params/definitions.py +++ b/toolchain/mfc/params/definitions.py @@ -335,6 +335,12 @@ def get_value_label(param_name: str, value: int) -> str: "value_labels": {1: "Roe", 2: "arithmetic"}, "names": {"roe": 1, "arithmetic": 2}, }, + # JWL mixture closure + "jwl_mix_type": { + "choices": [0, 1, 2, 3], + "value_labels": {0: "Isobaric", 1: "Kuhl", 2: "p-T equilibrium", 3: "Rocflu blend"}, + "names": {"isobaric": 0, "kuhl": 1, "ptequil": 2, "rocflu": 3}, + }, # Model equations "model_eqns": { "choices": [1, 2, 3, 4], @@ -708,6 +714,9 @@ def _load(): # Relativity _r("relativity", LOG, {"relativity"}) + # JWL + _r("jwl_mix_type", INT) + # Other (no specific feature tag) for n in [ "model_eqns", @@ -861,6 +870,17 @@ 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$") + _r(f"{px}jwl_E0", REAL, math=r"\f$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$") + _r(f"{px}jwl_air_gamma", REAL, math=r"\f$(\gamma_{\mathrm{air}}-1)_k\f$") # bub_pp (bubble properties) for a, sym in [ @@ -1185,6 +1205,7 @@ def _nv(targets: set, *names: str) -> None: "cfl_const_dt", "n_start", "model_eqns", + "jwl_mix_type", "mpp_lim", "relax", "relax_model", diff --git a/toolchain/mfc/params/descriptions.py b/toolchain/mfc/params/descriptions.py index 70184f020c..837eeeae72 100644 --- a/toolchain/mfc/params/descriptions.py +++ b/toolchain/mfc/params/descriptions.py @@ -50,6 +50,8 @@ "adap_dt": "Enable adaptive time stepping", "adap_dt_tol": "Tolerance for adaptive time stepping", "adap_dt_max_iters": "Maximum iterations for adaptive time stepping", + # JWL EOS + "jwl_mix_type": "JWL mixture rule: 0=isobaric, 1=Kuhl additive, 2=p-T equilibrium, 3=Rocflu blend", # Model equations "model_eqns": "Model equations", "num_fluids": "Number of fluid components", diff --git a/toolchain/mfc/test/cases.py b/toolchain/mfc/test/cases.py index 495ae19d8b..31352320c3 100644 --- a/toolchain/mfc/test/cases.py +++ b/toolchain/mfc/test/cases.py @@ -2400,6 +2400,87 @@ def kernel_golden_tests(): cases.append(define_case_d(stack, "", {})) stack.pop() + # JWL mixture closure dispatch and primitive/conservative consistency. + # Modes: 0=isobaric, 1=Kuhl, 2=p-T equilibrium, 3=Rocflu. + eps_jwl = 1e-8 + rho_jwl = 1630.0 + rho_air = 1.225 + 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_E0": 1.0089e10, + "fluid_pp(1)%jwl_air_e0": 2.5575e5, + "fluid_pp(1)%jwl_air_rho0": rho_air, + "fluid_pp(1)%jwl_air_gamma": 0.4, + "fluid_pp(2)%eos": 1, + "fluid_pp(2)%gamma": 2.5, + "fluid_pp(2)%pi_inf": 0.0, + "fluid_pp(2)%cv": 717.5, + }, + ) + for closure_name, closure_id in [ + ("isobaric", 0), + ("Kuhl", 1), + ("p-T equilibrium", 2), + ("Rocflu", 3), + ]: + cases.append(define_case_d(stack, closure_name, {"jwl_mix_type": closure_id}, 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))