diff --git a/.typos.toml b/.typos.toml index 6772f4d204..298e92fe23 100644 --- a/.typos.toml +++ b/.typos.toml @@ -31,4 +31,4 @@ tru = "tru" # typo for "true" in "when_tru" - tests dependency keys PNGs = "PNGs" [files] -extend-exclude = ["docs/documentation/references*", "docs/references.bib", "tests/", "toolchain/cce_simulation_workgroup_256.sh", "build-docs/", "build/", "build_test/", "fp-stability-logs/"] +extend-exclude = ["docs/documentation/references*", "docs/references.bib", "tests/", "toolchain/cce_simulation_workgroup_256.sh", "build-docs/", "build/", "build_test/", "fp-stability-logs/", "_jwl_verification/", "_jwl_organization/"] diff --git a/docs/documentation/case.md b/docs/documentation/case.md index ebba85795c..6ea49094da 100644 --- a/docs/documentation/case.md +++ b/docs/documentation/case.md @@ -440,6 +440,7 @@ 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: [0] isobaric; [1] Kuhl; [2] p-T equilibrium; [3] Rocflu blend | | `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 41788572b3..6ed4cec508 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_cj_products/case.py b/examples/1D_jwl_cj_products/case.py new file mode 100644 index 0000000000..f3dd4ae25f --- /dev/null +++ b/examples/1D_jwl_cj_products/case.py @@ -0,0 +1,124 @@ +#!/usr/bin/env python3 +"""1D five-equation JWL products with a moving detonation-product state. + +The left state is initialized from a simple Rankine-Hugoniot product estimate +behind a right-running detonation: + + u_p = D * (1 - rho_0 / rho_products) + p_products = p_0 + rho_0 * D * u_p + +Uses the five-equation model (Allaire et al. JCP 2002) with the isobaric JWL +mixture closure (jwl_mix_type = 0). The numbers are TNT-like and intended as a +solver/debugging benchmark, not a calibrated explosive model. +""" + +import json + +eps = 1.0e-8 + +rho0_jwl = 1630.0 +rho_air = 1.225 +p0 = 101325.0 + +detonation_speed = 2500.0 +compression_ratio = 1.02 +rho_products = compression_ratio * rho0_jwl +u_products = detonation_speed * (1.0 - rho0_jwl / rho_products) +p_products = p0 + rho0_jwl * detonation_speed * u_products + +jwl = { + "A": 3.712e11, + "B": 3.231e9, + "R1": 4.15, + "R2": 0.95, + "omega": 0.30, + "rho0": rho0_jwl, + "E0": 1.0089e10, + "air_e0": 2.5575e5, + "air_rho0": rho_air, + "air_gamma": 0.4, +} + +print( + json.dumps( + { + "run_time_info": "T", + "x_domain%beg": 0.0, + "x_domain%end": 1.0, + "m": 399, + "n": 0, + "p": 0, + "t_step_start": 0, + "dt": 1.0e-12, + "t_step_stop": 8, + "t_step_save": 8, + "n_start": 0, + "num_patches": 2, + "model_eqns": 2, + "num_fluids": 2, + "jwl_mix_type": 0, + "mpp_lim": "T", + "mixture_err": "T", + "time_stepper": 3, + "recon_type": 2, + "muscl_order": 2, + "muscl_lim": 2, + "riemann_solver": 1, + "wave_speeds": 1, + "avg_state": 2, + "bc_x%beg": -1, + "bc_x%end": -1, + "format": 1, + "precision": 2, + "prim_vars_wrt": "T", + "cons_vars_wrt": "F", + "rho_wrt": "T", + "pres_wrt": "T", + "E_wrt": "T", + "c_wrt": "T", + "parallel_io": "F", + # Ambient air. + "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": p0, + "patch_icpp(1)%alpha_rho(1)": eps * rho0_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, + # Moving detonation products estimated from the jump conditions. + "patch_icpp(2)%geometry": 1, + "patch_icpp(2)%alter_patch(1)": "T", + "patch_icpp(2)%x_centroid": 0.10, + "patch_icpp(2)%length_x": 0.20, + "patch_icpp(2)%vel(1)": u_products, + "patch_icpp(2)%pres": p_products, + "patch_icpp(2)%alpha_rho(1)": (1.0 - eps) * rho_products, + "patch_icpp(2)%alpha_rho(2)": eps * rho_air, + "patch_icpp(2)%alpha(1)": 1.0 - eps, + "patch_icpp(2)%alpha(2)": eps, + # Fluid 1: fully reacted JWL products. + "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": 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 2: ideal-gas air. + "fluid_pp(2)%eos": 1, + "fluid_pp(2)%gamma": 1.0 / 0.4, + "fluid_pp(2)%pi_inf": 0.0, + "fluid_pp(2)%cv": 717.5, + }, + indent=2, + ) +) diff --git a/examples/1D_jwl_mixture_test/README.md b/examples/1D_jwl_mixture_test/README.md new file mode 100644 index 0000000000..8346007b96 --- /dev/null +++ b/examples/1D_jwl_mixture_test/README.md @@ -0,0 +1,85 @@ +# 1D JWL Mixture Smoke Test + +This is the smallest practical test for the mixed JWL/air EOS path. It keeps the geometry simple so that failures are easy to diagnose: a JWL-rich high-pressure driver expands into mostly ideal-gas air. + +The case is intentionally modest. It is not a calibrated detonation problem and it is not meant to match explosive test data. It is a quick check that the new EOS path can initialize pressure, convert between primitive and conservative variables, compute sound speed, march a few steps, and post-process output without producing bad thermodynamic states. + +## What It Exercises + +The case uses: + +```text +model_eqns 2 +num_fluids 2 +fluid 1 JWL explosive products +fluid 2 ideal-gas air +``` + +The JWL fluid is selected with: + +```python +"fluid_pp(1)%eos": 2 +``` + +Air remains the standard ideal/stiffened-gas path: + +```python +"fluid_pp(2)%eos": 1 +``` + +The mixed cells use a tiny volume-fraction floor, `eps = 1.0e-8`, to avoid exactly zero volume fraction for either material. That is a numerical safety device for the mixture model, not a physical interface thickness. + +The exact EOS used by this case is documented in the root `README-JWL-EOS.md`. In short, cells with `Y_JWL <= 1.0e-2` use the ideal-gas air fallback, partially mixed cells use effective JWL constants, and JWL-rich cells use the standard JWL pressure form. + +## Run + +From the MFC repository root: + +```bash +./mfc.sh run examples/1D_jwl_mixture_test/case.py --no-build +``` + +If the build is stale: + +```bash +./mfc.sh run examples/1D_jwl_mixture_test/case.py +``` + +## Expected Result + +A successful run completes: + +```text +syscheck +pre_process +simulation +post_process +``` + +and exits with code `0`. + +Because this is a smoke test, the important result is not a particular shock location. The important result is that pressure, density, energy, and sound speed stay finite and the run completes. + +## Parameters + +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 mixed JWL/air helper also uses reference air values: + +```text +air_e0 2.5575e5 J/kg +air_rho0 1.225 kg/m3 +air_gamma 0.4 +``` + +In this branch, `jwl_air_gamma` is the `gamma - 1` coefficient used by the current mixed JWL/air helper, matching the convention used in the implementation. diff --git a/examples/1D_jwl_mixture_test/case.py b/examples/1D_jwl_mixture_test/case.py new file mode 100644 index 0000000000..826fc4be68 --- /dev/null +++ b/examples/1D_jwl_mixture_test/case.py @@ -0,0 +1,112 @@ +#!/usr/bin/env python3 +import json +import os + +eps = 1.0e-8 + +# Mixture closure to benchmark: 0 isobaric, 1 Kuhl, 2 p-T equilibrium, 3 Rocflu blend. +jwl_mix_type = int(os.environ.get("JWL_MIX_TYPE", "0")) + +rho_jwl = 1630.0 +rho_air = 1.225 + +jwl = { + "A": 3.712e11, + "B": 3.231e9, + "R1": 4.15, + "R2": 0.95, + "omega": 0.30, + "rho0": rho_jwl, + "E0": 1.0089e10, + "air_e0": 2.5575e5, + "air_rho0": rho_air, + "air_gamma": 0.4, +} + +print( + json.dumps( + { + "run_time_info": "T", + # Domain + "x_domain%beg": 0.0, + "x_domain%end": 1.0, + "m": 399, + "n": 0, + "p": 0, + "dt": 5.0e-8, + "t_step_start": 0, + "t_step_stop": 600, + "t_step_save": 150, + # Numerics + "num_patches": 2, + "model_eqns": 2, + "num_fluids": 2, + "jwl_mix_type": jwl_mix_type, + "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, + # Output + "format": 1, + "precision": 2, + "prim_vars_wrt": "T", + "cons_vars_wrt": "F", + "rho_wrt": "T", + "pres_wrt": "T", + "c_wrt": "T", + "parallel_io": "F", + # Patch 1: mostly air background + "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 2: hot JWL detonation-products driver. p must exceed the JWL cold pressure at rho0 + # (~7.1 GPa here) so the products carry positive internal energy / temperature. + "patch_icpp(2)%geometry": 1, + "patch_icpp(2)%alter_patch(1)": "T", + "patch_icpp(2)%x_centroid": 0.15, + "patch_icpp(2)%length_x": 0.30, + "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 1: JWL products + "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": 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 2: ideal-gas air (cv set so p-T equilibrium has R_air = (gamma-1)*cv = 0.4*717.5 = 287 J/kg/K) + "fluid_pp(2)%eos": 1, + "fluid_pp(2)%gamma": 1.0 / 0.4, + "fluid_pp(2)%pi_inf": 0.0, + "fluid_pp(2)%cv": 717.5, + } + ) +) diff --git a/examples/1D_jwl_single_material_shocktube/README.md b/examples/1D_jwl_single_material_shocktube/README.md new file mode 100644 index 0000000000..cc263c8292 --- /dev/null +++ b/examples/1D_jwl_single_material_shocktube/README.md @@ -0,0 +1,23 @@ +# 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 +``` + +Or run all three 1D verification cases: + +```bash +./scripts/run_1d_verification.sh +``` 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..2ff4f6b90f --- /dev/null +++ b/examples/2D_jwl_mixture_test/README.md @@ -0,0 +1,129 @@ +# 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. 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_derived_types.fpp b/src/common/m_derived_types.fpp index b90cc944e4..dfaa78b794 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 f436be4366..f191d202e4 100644 --- a/src/common/m_global_parameters_common.fpp +++ b/src/common/m_global_parameters_common.fpp @@ -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. diff --git a/src/common/m_jwl.fpp b/src/common/m_jwl.fpp new file mode 100644 index 0000000000..0b89e2b021 --- /dev/null +++ b/src/common/m_jwl.fpp @@ -0,0 +1,617 @@ +!> +!! @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 + + implicit none + + private + public :: s_initialize_jwl_module, s_finalize_jwl_module, s_jwl_pcold, s_jwl_sound_speed_squared, & + & s_jwl_mixture_sound_speed_squared, s_jwl_pressure_er, s_jwl_energy_pr, s_jwl_mix_pressure_er, s_jwl_mix_energy_pr, & + & s_jwl_kuhl_pressure_er, s_jwl_kuhl_energy_pr, s_jwl_kuhl_sound_speed_squared, 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 + + 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 (jwl_mix_type = 2) + $:GPU_DECLARE(create='[jwl_idx]') + $:GPU_DECLARE(create='[jwl_cv_prod, jwl_cv_air]') + +contains + + !> Compute the JWL cold pressure term with relative volume V = rho0/rho. + 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. + 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. + 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 + c2 = max(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, with + !! each phase sound speed evaluated at its own density rho_k = (Y_k*rho)/alpha_k. The frozen estimate is smooth and monotone + !! between the phase values (unlike Wood's equilibrium rule, whose sharp dip at intermediate alpha collapses the HLLC wave-speed + !! estimates and drives spurious velocity oscillations at the contact). It recovers each single-material limit and only feeds + !! the Riemann wave-speed/dissipation estimate, not the isobaric 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 = max((air_gamma + 1._wp)*pres/rho_safe, 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) + c2 = max(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 = max((air_gamma + 1._wp)*pres/rho2, sgm_eps) + + ! Frozen (mass-weighted) mixture sound speed: smooth and monotone between the phase values, avoiding Wood's interface dip + c2 = Y_safe*max(c2_jwl, sgm_eps) + (1._wp - Y_safe)*c2_air + c2 = max(c2, sgm_eps) + + end subroutine s_jwl_mixture_sound_speed_squared + + !> JWL/ideal-gas mixture pressure from specific internal 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, so the JWL cold curve + !! is taken at the dense-products density and air at its own density. Both EOS are linear in pressure, so the common pressure + !! that partitions the cell internal energy is exact (no iteration) and recovers pure air (alpha_j->0) and pure JWL (alpha_j->1) + !! exactly. + 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 + 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 + + pref1 = A*(1._wp - omega0*rho1/(R1*rho0))*exp(-R1*rho0/rho1) + B*(1._wp - omega0*rho1/(R2*rho0))*exp(-R2*rho0/rho1) + Kj = 1._wp/max(omega0, sgm_eps) + + pres = max((rhoe + a_j*Kj*pref1)/max(a_j*Kj + a_a/max(air_gamma, sgm_eps), sgm_eps), 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 = max(pres/max(air_gamma*rho_safe, sgm_eps), 0._wp) + 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 + + pref1 = A*(1._wp - omega0*rho1/(R1*rho0))*exp(-R1*rho0/rho1) + B*(1._wp - omega0*rho1/(R2*rho0))*exp(-R2*rho0/rho1) + 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 + e = max(e, 0._wp) + + end subroutine s_jwl_energy_pr + + !> Kuhl/Khasainov temperature-form JWL/ideal-gas mixture pressure. This is the PDF-style rho*R*T closure: p = Y*(A*exp(-R1*V) + + !! B*exp(-R2*V)) + rho*T*(Y*omega*Cv_j + (1-Y)*R_air), with e = Y*e_cold(rho) + (Y*Cv_j + (1-Y)*Cv_air)*T. Both phases share the + !! cell density rho and 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) + R_mix = Y_safe*omega0*jwl_cv_prod + (1._wp - Y_safe)*air_gamma*jwl_cv_air + T = max((e - Y_safe*ecold)/cv_mix, sgm_eps) + pres = max(Y_safe*pbase + rho_safe*R_mix*T, sgm_eps) + + end subroutine s_jwl_kuhl_pressure_er + + !> Specific internal energy from pressure and density: exact inverse of the Kuhl/Khasainov temperature-form 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 = max(pres, 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) + R_mix = Y_safe*omega0*jwl_cv_prod + (1._wp - Y_safe)*air_gamma*jwl_cv_air + T = max((p_safe - Y_safe*pbase)/max(rho_safe*R_mix, sgm_eps), sgm_eps) + e = max(Y_safe*ecold + cv_mix*T, 0._wp) + + end subroutine s_jwl_kuhl_energy_pr + + !> Sound speed for the Kuhl/Khasainov temperature-form closure, treated as a Mie-Gruneisen EOS p = P_eff(rho,Y) + + !! Gamma_eff*rho*e 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) + R_mix = Y_safe*omega0*jwl_cv_prod + (1._wp - Y_safe)*air_gamma*jwl_cv_air + Gamma_eff = R_mix/cv_mix + e = max((pres - Y_safe*(pbase - Gamma_eff*rho_safe*ecold))/max(Gamma_eff*rho_safe, sgm_eps), 0._wp) + dPeff = Y_safe*dpbase - Gamma_eff*Y_safe*(ecold + rho_safe*decold) + c2 = max(dPeff + Gamma_eff*(e + pres/rho_safe), sgm_eps) + + end subroutine s_jwl_kuhl_sound_speed_squared + + !> JWL/ideal-gas mixture pressure under the *standard* thermal-and-pressure-equilibrium closure (both phases share one T and one + !! p; Garno 2020, ref [22]). Given the cell density, energy, and products mass fraction Y, we find the products volume fraction + !! alpha_j that balances the two phase pressures by bisection. The shared temperature is closed-form from the energy split (both + !! caloric EOS are linear in T), so each step is cheap. We use the temperature-explicit JWL form p_j = A e^{-R1 V} + B e^{-R2 V} + !! + omega*rho_j*Cv_j*T (algebraically identical to Garno 7a) and floor T positive, which keeps the bracket valid for any input. + 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) + + ! Pure cells: no equilibrium to solve, evaluate the single-phase EOS directly. + if (Y_s <= sgm_eps) then + pres = max(air_gamma*rho_s*e, sgm_eps); return + else if (1._wp - Y_s <= sgm_eps) then + call s_jwl_pcold(rho_s, A, B, R1, R2, omega0, rho0, pcg) + pres = max(pcg + omega0*rho_s*e, sgm_eps); return + end if + + cv_mix = max(Y_s*cv_j + (1._wp - Y_s)*cv_a, sgm_eps) + + ! Bracket alpha_j in (0,1); residual p_j - p_a is monotone-decreasing, so bisect it to zero. + 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 = max((e - Y_s*ecold)/cv_mix, 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) + + 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 = max((e - Y_s*ecold)/cv_mix, 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) <= 1.e-12_wp*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 + pres = max(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 = p/(air_gamma*rho_a*Cv_a) in closed form, so we bisect alpha_j on the products-pressure residual p_j(alpha_j) - p, + !! then assemble e = (Y*Cv_j + (1-Y)*Cv_a)*T + Y*e_cold(rho_j). + 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_m + integer :: it + + rho_s = max(rho, sgm_eps) + Y_s = min(max(Y, 0._wp), 1._wp) + p_s = max(pres, sgm_eps) + + if (Y_s <= sgm_eps) then + e = max(p_s/max(air_gamma*rho_s, sgm_eps), 0._wp); return + else if (1._wp - Y_s <= sgm_eps) then + call s_jwl_pcold(rho_s, A, B, R1, R2, omega0, rho0, pcg) + e = max((p_s - pcg)/max(omega0*rho_s, sgm_eps), 0._wp); 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 + + ! Check bracket at a_hi: if sign matches a_lo, no root exists in (0,1); fall back to pure-JWL energy. + rj = max(Y_s*rho_s/a_hi, sgm_eps); V = rho0/rj + pj = A*exp(-R1*V) + B*exp(-R2*V) + if (g_lo*(pj - p_s) >= 0._wp) then + call s_jwl_pcold(rho_s, A, B, R1, R2, omega0, rho0, pcg) + e = max((p_s - pcg)/max(omega0*rho_s, sgm_eps), 0._wp); return + end if + + 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) <= 1.e-12_wp*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 = max((Y_s*cv_j + (1._wp - Y_s)*cv_a)*T + Y_s*ecold, 0._wp) + + end subroutine s_jwl_ptequil_energy_pr + + !> Garno (2020) "Rocflu" single-fluid blended JWL/ideal-gas EOS. In mixture cells, A and B ramp linearly with mixture specific + !! internal energy (g_e: 0 at ambient air e_a -> 1 at explosive e0 = E0/rho0), while omega ramps linearly with mixture density + !! (g_rho: air -> products). Garno applies the adapted coefficients only below 99% products by mass, so near-pure products use + !! the unmodified JWL EOS; near-pure air uses the ideal-gas EOS to avoid numerical trace contamination. + 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 <= 1.e-4_wp) then + pres = max(air_gamma*rho_s*e, sgm_eps) + return + else if (Y_s >= 1._wp - 1.e-4_wp) then + call s_jwl_pcold(rho_s, A, B, R1, R2, omega0, rho0, cab) + pres = max(cab + omega0*rho_s*e, 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) + cab = A*(1._wp - om/(R1*V))*exp(-R1*V) + B*(1._wp - om/(R2*V))*exp(-R2*V) + pres = max(g_e*cab + om*rho_s*e, 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 <= 1.e-4_wp) then + e = max(pres/max(air_gamma*rho_s, sgm_eps), 0._wp) + return + else if (Y_s >= 1._wp - 1.e-4_wp) then + call s_jwl_pcold(rho_s, A, B, R1, R2, omega0, rho0, cab) + e = max((pres - cab)/max(omega0*rho_s, sgm_eps), 0._wp) + 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) + cab = A*(1._wp - om/(R1*V))*exp(-R1*V) + B*(1._wp - om/(R2*V))*exp(-R2*V) + 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 + e = max(e, 0._wp) + + end subroutine s_jwl_rocflu_energy_pr + + !> Dispatch the JWL/ideal-gas mixture pressure-from-energy to the active closure jwl_mix_type: 0 isobaric (default), 1 Kuhl + !! additive, 2 thermal+pressure equilibrium, 3 Rocflu blend. Keeps the per-mode argument lists in one place so call sites stay + !! one line. jidx is the JWL fluid index into the module jwl_*s arrays. + 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 + + select case (jwl_mix_type) + case (1) + 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 (2) + 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 (3) + 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 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 + + if (pres /= pres .or. pres < sgm_eps) pres = sgm_eps + + end subroutine s_jwl_mix_pressure_er + + !> Dispatch the JWL/ideal-gas mixture energy-from-pressure to the active closure jwl_mix_type (inverse of + !! s_jwl_mix_pressure_er). + 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 + + select case (jwl_mix_type) + case (1) + 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 (2) + 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 (3) + 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 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 + + if (e /= e .or. e < 0._wp) e = 0._wp + + 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 == 2) 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)) then + call s_mpi_abort('fluid_pp%eos = 2 (JWL) requires jwl_A, jwl_B, jwl_R1, jwl_R2, ' & + & // 'jwl_omega, and jwl_rho0 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) then + call s_mpi_abort('JWL parameters jwl_R1, jwl_R2, jwl_omega, and jwl_rho0 must be positive.') + end if + end if + end do + + if (n_jwl > 1) then + call s_mpi_abort('At most one fluid may use the JWL EOS (fluid_pp%eos = 2); found more than one.') + 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 == 1) then + jwl_cv_air = fluid_pp(i)%cv; exit + end if + end do + + ! The Kuhl (1) and p-T-equilibrium (2) 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 == 1 .or. jwl_mix_type == 2)) 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 = 1 (Kuhl) and 2 (p-T equilibrium) 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..b66cc64443 100644 --- a/src/common/m_variables_conversion.fpp +++ b/src/common/m_variables_conversion.fpp @@ -10,6 +10,7 @@ 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 @@ -32,6 +33,16 @@ module m_variables_conversion s_convert_primitive_to_conservative_variables, & s_convert_primitive_to_flux_variables, & s_compute_pressure, & + s_jwl_pcold, & + s_jwl_sound_speed_squared, & + s_jwl_mixture_sound_speed_squared, & + s_jwl_energy_pr, & + s_jwl_mix_pressure_er, & + s_jwl_mix_energy_pr, & + s_jwl_kuhl_pressure_er, & + s_jwl_kuhl_energy_pr, & + s_jwl_kuhl_sound_speed_squared, & + jwl_idx, & s_compute_species_fraction, & #ifndef MFC_PRE_PROCESS s_compute_speed_of_sound, & @@ -41,8 +52,9 @@ module m_variables_conversion ! In simulation, gammas, pi_infs, and qvs are already declared in m_global_variables #ifndef MFC_SIMULATION + integer, allocatable, public, dimension(:) :: eos_idxs real(wp), allocatable, public, dimension(:) :: gammas, gs_min, pi_infs, ps_inf, cvs, qvs, qvps - $:GPU_DECLARE(create='[gammas, gs_min, pi_infs, ps_inf, cvs, qvs, qvps]') + $:GPU_DECLARE(create='[eos_idxs, gammas, gs_min, pi_infs, ps_inf, cvs, qvs, qvps]') #endif real(wp), allocatable, dimension(:) :: Gs_vc @@ -329,6 +341,7 @@ contains $:GPU_ENTER_DATA(copyin='[is1b, is1e, is2b, is2e, is3b, is3e]') + @:ALLOCATE(eos_idxs(1:num_fluids)) @:ALLOCATE(gammas (1:num_fluids)) @:ALLOCATE(gs_min (1:num_fluids)) @:ALLOCATE(pi_infs(1:num_fluids)) @@ -338,7 +351,10 @@ contains @:ALLOCATE(qvps (1:num_fluids)) @:ALLOCATE(Gs_vc (1:num_fluids)) + call s_initialize_jwl_module + do i = 1, num_fluids + eos_idxs(i) = fluid_pp(i)%eos gammas(i) = fluid_pp(i)%gamma gs_min(i) = 1.0_wp/gammas(i) + 1.0_wp pi_infs(i) = fluid_pp(i)%pi_inf @@ -347,8 +363,11 @@ contains cvs(i) = fluid_pp(i)%cv qvs(i) = fluid_pp(i)%qv qvps(i) = fluid_pp(i)%qvp + if (eos_idxs(i) /= 1 .and. eos_idxs(i) /= 2) then + call s_mpi_abort('Unsupported fluid_pp%eos selector. Use 1 for stiffened gas or 2 for JWL.') + end if end do - $:GPU_UPDATE(device='[gammas, gs_min, pi_infs, ps_inf, cvs, qvs, qvps, Gs_vc]') + $:GPU_UPDATE(device='[eos_idxs, gammas, gs_min, pi_infs, ps_inf, cvs, qvs, qvps, Gs_vc]') #ifdef MFC_SIMULATION if (viscous) then @@ -675,6 +694,18 @@ contains 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 override: when a JWL fluid is present in a 5-equation model, replace the stiffened-gas + ! pressure with the correct JWL mixture inversion. alpha_rho_K(jwl_idx)/rho_K gives the true + ! products mass fraction Y; alpha_K(jwl_idx) gives the JWL volume fraction. Both are already + ! assembled (and clamped via mpp_lim) by s_convert_species_to_mixture_variables_acc above. + #:if not chemistry + if (jwl_idx > 0 .and. model_eqns == model_eqns_5eq .and. (.not. bubbles_euler)) then + call s_jwl_mix_pressure_er(rho_K, (real(qK_cons_vf(eqn_idx%E)%sf(j, k, l), & + & wp) - dyn_pres_K)/max(rho_K, sgm_eps), alpha_rho_K(jwl_idx)/max(rho_K, & + & sgm_eps), alpha_K(jwl_idx), jwl_idx, pres) + end if + #:endif + qK_prim_vf(eqn_idx%E)%sf(j, k, l) = pres if (chemistry) then @@ -921,6 +952,16 @@ 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 + 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 + qv. + ! 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 + qv + end block 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 @@ -1118,6 +1159,14 @@ 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 + else if (jwl_idx > 0 .and. (model_eqns /= model_eqns_4eq) .and. (bubbles_euler .neqv. .true.)) then + block + real(wp) :: e_mix_jwl, Y_j, alpha_j + 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 + qv_K + end block 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 @@ -1233,12 +1282,14 @@ contains #endif #ifdef MFC_SIMULATION - @:DEALLOCATE(gammas, gs_min, pi_infs, ps_inf, cvs, qvs, qvps, Gs_vc) + @:DEALLOCATE(eos_idxs, 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) + @:DEALLOCATE(eos_idxs, 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 @@ -1248,7 +1299,7 @@ contains #ifndef MFC_PRE_PROCESS !> Compute the speed of sound from thermodynamic state variables, supporting multiple equation-of-state models. - subroutine s_compute_speed_of_sound(pres, rho, gamma, pi_inf, H, adv, vel_sum, c_c, c, qv) + subroutine s_compute_speed_of_sound(pres, rho, gamma, pi_inf, H, adv, vel_sum, c_c, c, qv, alpha_rho_j) $:GPU_ROUTINE(parallelism='[seq]') @@ -1260,11 +1311,12 @@ contains #:else real(wp), dimension(num_fluids), intent(in) :: adv #:endif - real(wp), intent(in) :: vel_sum - real(wp), intent(in) :: c_c - real(wp), intent(out) :: c - real(wp) :: blkmod1, blkmod2 - integer :: q + real(wp), intent(in) :: vel_sum + real(wp), intent(in) :: c_c + real(wp), intent(out) :: c + real(wp), intent(in), optional :: alpha_rho_j !< JWL partial density alpha_j*rho_j for correct Y_j + real(wp) :: blkmod1, blkmod2 + integer :: q if (chemistry) then ! Reacting mixture sound speed if (avg_state == avg_state_roe .and. abs(c_c) > verysmall) then @@ -1274,6 +1326,25 @@ contains end if else if (relativity) then ! Relativistic sound speed c = sqrt((1._wp + 1._wp/gamma)*pres/rho/H) + else if (jwl_idx > 0) then + ! JWL mixture sound speed: frozen (mass-weighted) rule. + ! Y_j = alpha_rho_j / rho (correct: uses the actual phasic partial density). + ! If alpha_rho_j is not passed (e.g. avg-state call), fall back to the rho0 proxy + ! alpha_j*rho0/rho which is exact at initial conditions and only a wave-speed bound. + block + real(wp) :: c2, Y_j, alpha_j + alpha_j = min(max(adv(jwl_idx), 0._wp), 1._wp) + if (present(alpha_rho_j) .and. alpha_rho_j == alpha_rho_j) then + Y_j = min(max(alpha_rho_j/max(rho, sgm_eps), 0._wp), 1._wp) + else + Y_j = min(max(alpha_j*jwl_rho0s(jwl_idx)/max(rho, sgm_eps), 0._wp), 1._wp) + end if + 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) + c = sqrt(max(c2, sgm_eps)) + end block else if (alt_soundspeed) then ! Wood's mixture sound speed via bulk moduli blkmod1 = ((gammas(1) + 1._wp)*pres + pi_infs(1))/gammas(1) diff --git a/src/post_process/m_global_parameters.fpp b/src/post_process/m_global_parameters.fpp index 9ee0c2ed02..b633df63e4 100644 --- a/src/post_process/m_global_parameters.fpp +++ b/src/post_process/m_global_parameters.fpp @@ -209,6 +209,17 @@ 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 = 1 + fluid_pp(i)%jwl_A = dflt_real + fluid_pp(i)%jwl_B = dflt_real + fluid_pp(i)%jwl_R1 = dflt_real + fluid_pp(i)%jwl_R2 = dflt_real + fluid_pp(i)%jwl_omega = dflt_real + fluid_pp(i)%jwl_rho0 = dflt_real + fluid_pp(i)%jwl_E0 = dflt_real + fluid_pp(i)%jwl_air_e0 = 2.5575e5_wp + fluid_pp(i)%jwl_air_rho0 = 1._wp + fluid_pp(i)%jwl_air_gamma = 0.4_wp 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 1c95a23d02..342b04ac5c 100644 --- a/src/pre_process/m_global_parameters.fpp +++ b/src/pre_process/m_global_parameters.fpp @@ -353,6 +353,17 @@ 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 = 1 + fluid_pp(i)%jwl_A = dflt_real + fluid_pp(i)%jwl_B = dflt_real + fluid_pp(i)%jwl_R1 = dflt_real + fluid_pp(i)%jwl_R2 = dflt_real + fluid_pp(i)%jwl_omega = dflt_real + fluid_pp(i)%jwl_rho0 = dflt_real + fluid_pp(i)%jwl_E0 = dflt_real + fluid_pp(i)%jwl_air_e0 = 2.5575e5_wp + fluid_pp(i)%jwl_air_rho0 = 1._wp + fluid_pp(i)%jwl_air_gamma = 0.4_wp end do ! Subgrid bubble parameters diff --git a/src/simulation/m_data_output.fpp b/src/simulation/m_data_output.fpp index 255e3a4dd3..630b80d111 100644 --- a/src/simulation/m_data_output.fpp +++ b/src/simulation/m_data_output.fpp @@ -193,7 +193,8 @@ contains 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) + call s_compute_speed_of_sound(pres, rho, gamma, pi_inf, H, alpha, vel_sum, 0._wp, c, qv, & + & alpha_rho_j=q_prim_vf(max(1, jwl_idx))%sf(j, k, l)) 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 8d8cebda28..0e78d50354 100644 --- a/src/simulation/m_global_parameters.fpp +++ b/src/simulation/m_global_parameters.fpp @@ -247,6 +247,13 @@ 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]') + integer, allocatable, dimension(:) :: eos_idxs + 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='[eos_idxs]') + $: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 +401,17 @@ 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 = 1 + fluid_pp(i)%jwl_A = dflt_real + fluid_pp(i)%jwl_B = dflt_real + fluid_pp(i)%jwl_R1 = dflt_real + fluid_pp(i)%jwl_R2 = dflt_real + fluid_pp(i)%jwl_omega = dflt_real + fluid_pp(i)%jwl_rho0 = dflt_real + fluid_pp(i)%jwl_E0 = dflt_real + fluid_pp(i)%jwl_air_e0 = 2.5575e5_wp + fluid_pp(i)%jwl_air_rho0 = 1._wp + fluid_pp(i)%jwl_air_gamma = 0.4_wp 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 e235a1c0e4..a8cfdbb96b 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 @@ -315,8 +316,27 @@ contains ! stagnation enthalpy here excludes magnetic energy (only used to find speed of sound) H_R = (E_R + pres_R - pres_mag%R)/rho_R 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 + if (jwl_idx > 0 .and. model_eqns == model_eqns_5eq) then + ! JWL: reconstruct total energy from p(rho,Y,alpha) via the inverse EOS. + ! alpha_rho_L/R(jwl_idx) are the JWL partial densities; alpha_L/R(jwl_idx) are + ! the JWL volume fractions, both assembled from primitives in the loops above. + block + real(wp) :: e_L, e_R, Y_jL, Y_jR, arho_jL, arho_jR + arho_jL = alpha_rho_L(max(1, jwl_idx)) + arho_jR = alpha_rho_R(max(1, jwl_idx)) + if (arho_jL /= arho_jL) arho_jL = alpha_L(jwl_idx)*jwl_rho0s(jwl_idx) + if (arho_jR /= arho_jR) arho_jR = alpha_R(jwl_idx)*jwl_rho0s(jwl_idx) + Y_jL = min(max(arho_jL/max(rho_L, sgm_eps), 0._wp), 1._wp) + Y_jR = min(max(arho_jR/max(rho_R, sgm_eps), 0._wp), 1._wp) + call s_jwl_mix_energy_pr(rho_L, pres_L, Y_jL, alpha_L(jwl_idx), jwl_idx, e_L) + call s_jwl_mix_energy_pr(rho_R, pres_R, Y_jR, alpha_R(jwl_idx), jwl_idx, e_R) + E_L = rho_L*e_L + 5.e-1*rho_L*vel_L_rms + qv_L + E_R = rho_R*e_R + 5.e-1*rho_R*vel_R_rms + qv_R + end block + 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 + end if H_L = (E_L + pres_L)/rho_L H_R = (E_R + pres_R)/rho_R end if @@ -356,16 +376,17 @@ 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) + & qv_L, alpha_rho_j=alpha_rho_L(max(1, jwl_idx))) 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) + & qv_R, alpha_rho_j=alpha_rho_R(max(1, jwl_idx))) !> 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) + & c_sum_Yi_Phi, c_avg, qv_avg, alpha_rho_j=5.e-1_wp*(alpha_rho_L(max(1, & + & jwl_idx)) + alpha_rho_R(max(1, jwl_idx)))) 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 f8ed19379e..f0cfb6048e 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 @@ -242,8 +243,22 @@ contains end do end if - 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 + if (jwl_idx > 0 .and. model_eqns == model_eqns_5eq) then + ! JWL: reconstruct total energy from p(rho,Y,alpha) via the inverse EOS, + ! then add kinetic energy. alpha_rho_j = qL/R_prim_rsx_vf(*,jwl_idx). + block + real(wp) :: e_L, e_R, Y_jL, Y_jR + Y_jL = qL_prim_rsx_vf(${SF('')}$, jwl_idx)/max(rho_L, sgm_eps) + Y_jR = qR_prim_rsx_vf(${SF(' + 1')}$, jwl_idx)/max(rho_R, sgm_eps) + call s_jwl_mix_energy_pr(rho_L, pres_L, Y_jL, alpha_L(jwl_idx), jwl_idx, e_L) + call s_jwl_mix_energy_pr(rho_R, pres_R, Y_jR, alpha_R(jwl_idx), jwl_idx, e_R) + E_L = rho_L*e_L + 5.e-1_wp*rho_L*vel_L_rms + qv_L + E_R = rho_R*e_R + 5.e-1_wp*rho_R*vel_R_rms + qv_R + end block + else + E_L = gamma_L*pres_L + pi_inf_L + 5.e-1_wp*rho_L*vel_L_rms + qv_L + E_R = gamma_R*pres_R + pi_inf_R + 5.e-1_wp*rho_R*vel_R_rms + qv_R + end if ! ENERGY ADJUSTMENTS FOR HYPOELASTIC ENERGY if (hypoelasticity) then @@ -612,8 +627,22 @@ contains pres_L = qL_prim_rsx_vf(${SF('')}$, eqn_idx%E) pres_R = qR_prim_rsx_vf(${SF(' + 1')}$, eqn_idx%E) - E_L = gamma_L*pres_L + pi_inf_L + 5.e-1_wp*rho_L*vel_L_rms + qv_L - E_R = gamma_R*pres_R + pi_inf_R + 5.e-1_wp*rho_R*vel_R_rms + qv_R + if (jwl_idx > 0 .and. model_eqns == model_eqns_5eq) then + ! JWL: reconstruct total energy from p(rho,Y,alpha) via the inverse EOS, + ! then add kinetic energy. alpha_rho_j = qL/R_prim_rsx_vf(*,jwl_idx). + block + real(wp) :: e_L, e_R, Y_jL, Y_jR + Y_jL = qL_prim_rsx_vf(${SF('')}$, jwl_idx)/max(rho_L, sgm_eps) + Y_jR = qR_prim_rsx_vf(${SF(' + 1')}$, jwl_idx)/max(rho_R, sgm_eps) + call s_jwl_mix_energy_pr(rho_L, pres_L, Y_jL, alpha_L(jwl_idx), jwl_idx, e_L) + call s_jwl_mix_energy_pr(rho_R, pres_R, Y_jR, alpha_R(jwl_idx), jwl_idx, e_R) + E_L = rho_L*e_L + 5.e-1_wp*rho_L*vel_L_rms + qv_L + E_R = rho_R*e_R + 5.e-1_wp*rho_R*vel_R_rms + qv_R + end block + else + E_L = gamma_L*pres_L + pi_inf_L + 5.e-1_wp*rho_L*vel_L_rms + qv_L + E_R = gamma_R*pres_R + pi_inf_R + 5.e-1_wp*rho_R*vel_R_rms + qv_R + end if H_L = (E_L + pres_L)/rho_L H_R = (E_R + pres_R)/rho_R @@ -871,8 +900,20 @@ contains pres_L = qL_prim_rsx_vf(${SF('')}$, eqn_idx%E) pres_R = qR_prim_rsx_vf(${SF(' + 1')}$, eqn_idx%E) - E_L = gamma_L*pres_L + pi_inf_L + 5.e-1_wp*rho_L*vel_L_rms - E_R = gamma_R*pres_R + pi_inf_R + 5.e-1_wp*rho_R*vel_R_rms + if (jwl_idx > 0 .and. model_eqns == model_eqns_5eq) then + block + real(wp) :: e_L, e_R, Y_jL, Y_jR + Y_jL = qL_prim_rsx_vf(${SF('')}$, jwl_idx)/max(rho_L, sgm_eps) + Y_jR = qR_prim_rsx_vf(${SF(' + 1')}$, jwl_idx)/max(rho_R, sgm_eps) + call s_jwl_mix_energy_pr(rho_L, pres_L, Y_jL, alpha_L(jwl_idx), jwl_idx, e_L) + call s_jwl_mix_energy_pr(rho_R, pres_R, Y_jR, alpha_R(jwl_idx), jwl_idx, e_R) + E_L = rho_L*e_L + 5.e-1_wp*rho_L*vel_L_rms + E_R = rho_R*e_R + 5.e-1_wp*rho_R*vel_R_rms + end block + else + E_L = gamma_L*pres_L + pi_inf_L + 5.e-1_wp*rho_L*vel_L_rms + E_R = gamma_R*pres_R + pi_inf_R + 5.e-1_wp*rho_R*vel_R_rms + end if H_L = (E_L + pres_L)/rho_L H_R = (E_R + pres_R)/rho_R @@ -1313,8 +1354,20 @@ contains H_L = (E_L + pres_L)/rho_L H_R = (E_R + pres_R)/rho_R else - E_L = gamma_L*pres_L + pi_inf_L + 5.e-1*rho_L*vel_L_rms + qv_L - E_R = gamma_R*pres_R + pi_inf_R + 5.e-1*rho_R*vel_R_rms + qv_R + if (jwl_idx > 0 .and. model_eqns == model_eqns_5eq) then + block + real(wp) :: e_L, e_R, Y_jL, Y_jR + Y_jL = qL_prim_rsx_vf(${SF('')}$, jwl_idx)/max(rho_L, sgm_eps) + Y_jR = qR_prim_rsx_vf(${SF(' + 1')}$, jwl_idx)/max(rho_R, sgm_eps) + call s_jwl_mix_energy_pr(rho_L, pres_L, Y_jL, alpha_L(jwl_idx), jwl_idx, e_L) + call s_jwl_mix_energy_pr(rho_R, pres_R, Y_jR, alpha_R(jwl_idx), jwl_idx, e_R) + E_L = rho_L*e_L + 5.e-1*rho_L*vel_L_rms + qv_L + E_R = rho_R*e_R + 5.e-1*rho_R*vel_R_rms + qv_R + end block + 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 + end if H_L = (E_L + pres_L)/rho_L H_R = (E_R + pres_R)/rho_R diff --git a/src/simulation/m_time_steppers.fpp b/src/simulation/m_time_steppers.fpp index 97d536c00c..e89a61af8c 100644 --- a/src/simulation/m_time_steppers.fpp +++ b/src/simulation/m_time_steppers.fpp @@ -509,6 +509,10 @@ contains q_cons_ts(1)%vf(i)%sf(j, k, l) = (rk_coef(s, 1)*q_cons_ts(1)%vf(i)%sf(j, k, l) + rk_coef(s, & & 2)*q_cons_ts(stor)%vf(i)%sf(j, k, l) + rk_coef(s, 3)*dt*rhs_vf(i)%sf(j, k, & & l))/rk_coef(s, 4) + if (jwl_idx > 0 .and. i == eqn_idx%E .and. q_cons_ts(1)%vf(i)%sf(j, k, & + & l) /= q_cons_ts(1)%vf(i)%sf(j, k, l)) then + q_cons_ts(1)%vf(i)%sf(j, k, l) = q_cons_ts(stor)%vf(i)%sf(j, k, l) + end if end if end do end do @@ -655,7 +659,8 @@ 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) + call s_compute_speed_of_sound(pres, rho, gamma, pi_inf, H, alpha, vel_sum, 0._wp, c, qv, & + & alpha_rho_j=q_prim_vf(max(1, jwl_idx))%sf(j, k, l)) if (any_non_newtonian) then Re(1) = 0._wp diff --git a/tests/25B9827F/golden-metadata.txt b/tests/25B9827F/golden-metadata.txt new file mode 100644 index 0000000000..821d72689e --- /dev/null +++ b/tests/25B9827F/golden-metadata.txt @@ -0,0 +1,154 @@ +This file was created on 2026-06-12 21:54:25.889185. + +mfc.sh: + + Invocation: test --only jwl_mixture_test --generate -j 4 + Lock: mpi=Yes & gpu=No & debug=No & reldebug=Yes & gcov=No & unified=No & single=No & mixed=No & fastmath=No + Git: 8b1ca02007edf3411887eb487d2e27bb16a772b5 on jwl-upstream-rebase (dirty) + +post_process: + + CMake Configuration: + + CMake v4.3.2 on Fahads-MacBook-Pro.local + + C : AppleClang v21.0.0.21000099 (/usr/bin/cc) + Fortran : GNU v15.2.0 (/opt/homebrew/bin/gfortran) + + PRE_PROCESS : OFF + SIMULATION : OFF + POST_PROCESS : ON + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + OpenMP : OFF + + Fypp : /Users/fahadnabid/Documents/default/MFC/build/venv/bin/fypp + Doxygen : + + Build Type : RelDebug + + Configuration Environment: + + CC : /usr/bin/cc + CXX : /usr/bin/c++ + FC : /opt/homebrew/bin/gfortran + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +pre_process: + + CMake Configuration: + + CMake v4.3.2 on Fahads-MacBook-Pro.local + + C : AppleClang v21.0.0.21000099 (/usr/bin/cc) + Fortran : GNU v15.2.0 (/opt/homebrew/bin/gfortran) + + PRE_PROCESS : ON + SIMULATION : OFF + POST_PROCESS : OFF + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + OpenMP : OFF + + Fypp : /Users/fahadnabid/Documents/default/MFC/build/venv/bin/fypp + Doxygen : + + Build Type : RelDebug + + Configuration Environment: + + CC : /usr/bin/cc + CXX : /usr/bin/c++ + FC : /opt/homebrew/bin/gfortran + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +simulation: + + CMake Configuration: + + CMake v4.3.2 on Fahads-MacBook-Pro.local + + C : AppleClang v21.0.0.21000099 (/usr/bin/cc) + Fortran : GNU v15.2.0 (/opt/homebrew/bin/gfortran) + + PRE_PROCESS : OFF + SIMULATION : ON + POST_PROCESS : OFF + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + OpenMP : OFF + + Fypp : /Users/fahadnabid/Documents/default/MFC/build/venv/bin/fypp + Doxygen : + + Build Type : RelDebug + + Configuration Environment: + + CC : /usr/bin/cc + CXX : /usr/bin/c++ + FC : /opt/homebrew/bin/gfortran + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +syscheck: + + CMake Configuration: + + CMake v4.3.2 on Fahads-MacBook-Pro.local + + C : AppleClang v21.0.0.21000099 (/usr/bin/cc) + Fortran : GNU v15.2.0 (/opt/homebrew/bin/gfortran) + + PRE_PROCESS : OFF + SIMULATION : OFF + POST_PROCESS : OFF + SYSCHECK : ON + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + OpenMP : OFF + + Fypp : 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state.") + +ARGS = vars(parser.parse_args()) + +case = { + "run_time_info": "T", + "m": 399, + "n": 0, + "p": 0, + "dt": 1e-12, + "t_step_start": 0, + "t_step_stop": 8, + "t_step_save": 8, + "num_patches": 2, + "model_eqns": 2, + "alt_soundspeed": "F", + "num_fluids": 2, + "mpp_lim": "T", + "mixture_err": "T", + "time_stepper": 3, + "recon_type": 2, + "mapped_weno": "F", + "null_weights": "F", + "mp_weno": "F", + "riemann_solver": 1, + "wave_speeds": 1, + "avg_state": 2, + "format": 1, + "precision": 2, + "patch_icpp(1)%pres": 101325.0, + "patch_icpp(1)%alpha_rho(1)": 1.63e-05, + "patch_icpp(1)%alpha(1)": 1e-08, + "patch_icpp(2)%pres": 199856226.96078473, + "patch_icpp(2)%alpha_rho(1)": 1662.599983374, + "patch_icpp(2)%alpha(1)": 0.99999999, + "patch_icpp(3)%pres": 0.1, + "patch_icpp(3)%alpha_rho(1)": 0.125, + "patch_icpp(3)%alpha(1)": 1.0, + "fluid_pp(1)%gamma": 2.5, + "fluid_pp(1)%pi_inf": 0.0, + "fluid_pp(1)%cv": 613.5, + "fluid_pp(1)%qv": 0.0, + "fluid_pp(1)%qvp": 0.0, + "bubbles_euler": "F", + "pref": 101325.0, + "rhoref": 1000.0, + "bubble_model": 3, + "polytropic": "T", + "polydisperse": "F", + "thermal": 3, + "patch_icpp(1)%r0": 1, + "patch_icpp(1)%v0": 0, + "patch_icpp(2)%r0": 1, + "patch_icpp(2)%v0": 0, + "patch_icpp(3)%r0": 1, + "patch_icpp(3)%v0": 0, + "qbmm": "F", + "dist_type": 2, + "poly_sigma": 0.3, + "sigR": 0.1, + "sigV": 0.1, + "rhoRV": 0.0, + "acoustic_source": "F", + "num_source": 1, + "acoustic(1)%loc(1)": 0.5, + "acoustic(1)%mag": 0.2, + "acoustic(1)%length": 0.25, + "acoustic(1)%dir": 1.0, + "acoustic(1)%npulse": 1, + "acoustic(1)%pulse": 1, + "rdma_mpi": "F", + "bubbles_lagrange": "F", + "lag_params%nBubs_glb": 1, + "lag_params%solver_approach": 0, + "lag_params%cluster_type": 2, + "lag_params%pressure_corrector": "F", + "lag_params%smooth_type": 1, + "lag_params%epsilonb": 1.0, + "lag_params%heatTransfer_model": "F", + "lag_params%massTransfer_model": "F", + "lag_params%valmaxvoid": 0.9, + "x_domain%beg": 0.0, + "x_domain%end": 1.0, + "n_start": 0, + "jwl_mix_type": 0, + "muscl_order": 2, + "muscl_lim": 2, + "bc_x%beg": -1, + "bc_x%end": -1, + "prim_vars_wrt": "T", + "cons_vars_wrt": "F", + "rho_wrt": "T", + "pres_wrt": "T", + "E_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)%alpha_rho(2)": 1.22499998775, + "patch_icpp(1)%alpha(2)": 0.99999999, + "patch_icpp(2)%geometry": 1, + "patch_icpp(2)%alter_patch(1)": "T", + "patch_icpp(2)%x_centroid": 0.1, + "patch_icpp(2)%length_x": 0.2, + "patch_icpp(2)%vel(1)": 49.01960784313736, + "patch_icpp(2)%alpha_rho(2)": 1.225e-08, + "patch_icpp(2)%alpha(2)": 1e-08, + "fluid_pp(1)%eos": 2, + "fluid_pp(1)%jwl_A": 371200000000.0, + "fluid_pp(1)%jwl_B": 3231000000.0, + "fluid_pp(1)%jwl_R1": 4.15, + "fluid_pp(1)%jwl_R2": 0.95, + "fluid_pp(1)%jwl_omega": 0.3, + "fluid_pp(1)%jwl_rho0": 1630.0, + "fluid_pp(1)%jwl_E0": 10089000000.0, + "fluid_pp(1)%jwl_air_e0": 255750.0, + "fluid_pp(1)%jwl_air_rho0": 1.225, + "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 +} +mods = {} + +if "post_process" in ARGS["mfc"]["targets"]: + mods = {"parallel_io": "T", "cons_vars_wrt": "T", "prim_vars_wrt": "T", "alpha_rho_wrt(1)": "T", "rho_wrt": "T", "mom_wrt(1)": "T", "vel_wrt(1)": "T", "E_wrt": "T", "pres_wrt": "T", "alpha_wrt(1)": "T", "gamma_wrt": "T", "heat_ratio_wrt": "T", "pi_inf_wrt": "T", "pres_inf_wrt": "T", "c_wrt": "T"} + if case['p'] != 0: + mods.update({"fd_order": 1, "omega_wrt(1)": "T", "omega_wrt(2)": "T", "omega_wrt(3)": "T"}) +else: + mods = {"parallel_io": "F", "prim_vars_wrt": "F"} + +print(json.dumps({**case, **mods})) diff --git a/tests/52A7542F/golden-metadata.txt b/tests/52A7542F/golden-metadata.txt new file mode 100644 index 0000000000..a2195cdabc --- /dev/null +++ b/tests/52A7542F/golden-metadata.txt @@ -0,0 +1,154 @@ +This file was created on 2026-06-13 04:51:52.615053. + +mfc.sh: + + Invocation: test --generate --no-build -f 52A7542F -t 52A7542F -j 1 + Lock: mpi=Yes & gpu=No & debug=No & reldebug=Yes & gcov=No & unified=No & single=No & mixed=No & fastmath=No + Git: 5e9d62961b3134888b75d9ccd9365297a2ae0350 on jwl-upstream-rebase (clean) + +simulation: + + CMake Configuration: + + CMake v4.3.2 on Fahads-MacBook-Pro.local + + C : AppleClang v21.0.0.21000099 (/usr/bin/cc) + Fortran : GNU v15.2.0 (/opt/homebrew/bin/gfortran) + + PRE_PROCESS : OFF + SIMULATION : ON + POST_PROCESS : OFF + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + OpenMP : OFF + + Fypp : /Users/fahadnabid/Documents/default/MFC/build/venv/bin/fypp + Doxygen : + + Build Type : RelDebug + + Configuration Environment: + + CC : /usr/bin/cc + CXX : /usr/bin/c++ + FC : /opt/homebrew/bin/gfortran + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +post_process: + + CMake Configuration: + + CMake v4.3.2 on Fahads-MacBook-Pro.local + + C : AppleClang v21.0.0.21000099 (/usr/bin/cc) + Fortran : GNU v15.2.0 (/opt/homebrew/bin/gfortran) + + PRE_PROCESS : OFF + SIMULATION : OFF + POST_PROCESS : ON + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + OpenMP : OFF + + Fypp : /Users/fahadnabid/Documents/default/MFC/build/venv/bin/fypp + Doxygen : + + Build Type : RelDebug + + Configuration Environment: + + CC : /usr/bin/cc + CXX : /usr/bin/c++ + FC : /opt/homebrew/bin/gfortran + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +syscheck: + + CMake Configuration: + + CMake v4.3.2 on Fahads-MacBook-Pro.local + + C : AppleClang v21.0.0.21000099 (/usr/bin/cc) + Fortran : GNU v15.2.0 (/opt/homebrew/bin/gfortran) + + PRE_PROCESS : OFF + SIMULATION : OFF + POST_PROCESS : OFF + SYSCHECK : ON + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + OpenMP : OFF + + Fypp : /Users/fahadnabid/Documents/default/MFC/build/venv/bin/fypp + Doxygen : + + Build Type : RelDebug + + Configuration Environment: + + CC : /usr/bin/cc + CXX : /usr/bin/c++ + FC : /opt/homebrew/bin/gfortran + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +pre_process: + + CMake Configuration: + + CMake v4.3.2 on Fahads-MacBook-Pro.local + + C : AppleClang v21.0.0.21000099 (/usr/bin/cc) + Fortran : GNU v15.2.0 (/opt/homebrew/bin/gfortran) + + PRE_PROCESS : ON + SIMULATION : OFF + POST_PROCESS : OFF + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + OpenMP : OFF + + Fypp : /Users/fahadnabid/Documents/default/MFC/build/venv/bin/fypp + Doxygen : + + Build Type : RelDebug + + Configuration Environment: + + CC : /usr/bin/cc + CXX : /usr/bin/c++ + FC : /opt/homebrew/bin/gfortran + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +CPU: + + CPU Info: + From sysctl -a + machdep.cpu.cores_per_package: 14 + machdep.cpu.core_count: 14 + machdep.cpu.logical_per_package: 14 + machdep.cpu.thread_count: 14 + machdep.cpu.brand_string: Apple M4 Pro + diff --git a/tests/52A7542F/golden.txt 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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], @@ -707,6 +713,9 @@ def _load(): # Relativity _r("relativity", LOG, {"relativity"}) + # JWL + _r("jwl_mix_type", INT) + # Other (no specific feature tag) for n in [ "model_eqns", @@ -860,6 +869,17 @@ 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 [ @@ -1184,6 +1204,7 @@ 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 79cc4089f4..5cf9146ae2 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/test_jwl_inverse.py b/toolchain/mfc/test/test_jwl_inverse.py new file mode 100644 index 0000000000..cb82541198 --- /dev/null +++ b/toolchain/mfc/test/test_jwl_inverse.py @@ -0,0 +1,665 @@ +""" +JWL EOS inverse-consistency tests. + +Tests all four JWL/ideal-gas mixture closures (jwl_mix_type = 0, 1, 2, 3) by: + 1. Starting from a sampled (rho, p, Y_jwl, alpha_jwl) state. + 2. Computing e = energy_pr(rho, p, Y, alpha) [inversion: pressure → energy]. + 3. Computing p_back = pressure_er(rho, e, Y, alpha) [forward: energy → pressure]. + 4. Checking relative round-trip error |p_back - p| / p. + 5. Checking p > 0, c² > 0, no NaN, no Inf at each step. + +The Python implementations below are direct translations of the Fortran routines in +src/common/m_jwl.fpp, using the same branching and flooring logic. + +Run with: + python3 -m pytest toolchain/mfc/test/test_jwl_inverse.py -v +or standalone: + python3 toolchain/mfc/test/test_jwl_inverse.py +""" + +import math +import unittest + +# Numerical constants (mirror src/common/m_constants.fpp) + +SGM_EPS = 1.0e-16 # segmentation tolerance (sgm_eps in Fortran) + + +def _clamp(x, lo, hi): + return min(max(x, lo), hi) + + +def _is_bad(x): + """Return True if x is NaN or Inf.""" + return math.isnan(x) or math.isinf(x) + + +# JWL parameters — PETN-like (standard detonation products benchmark) + +JWL_PARAMS = { + "A": 6.170e11, # Pa + "B": 1.690e10, # Pa + "R1": 4.4, + "R2": 1.2, + "omega": 0.25, + "rho0": 1760.0, # kg/m³ (crystal density) + "E0": 1760.0 * 5.814e6, # J/m³ (E0 = rho0 * e0_det ≈ 1.02e10 J/m³) + # Air / gas phase parameters (ideal-gas, γ = 1.4 → air_gamma = γ-1 = 0.4) + "air_e0": 2.068e5, # J/kg (ambient internal energy at ~288 K, Cv*T) + "air_rho0": 1.225, # kg/m³ + "air_gamma": 0.4, # = γ - 1 (p = air_gamma * rho * e) + # Specific heats for Kuhl (type 1) and p-T-equilibrium (type 2) + "cv_prod": 1000.0, # J/(kg·K) detonation products + "cv_air": 717.5, # J/(kg·K) air +} + +# Convenience aliases +_A = JWL_PARAMS["A"] +_B = JWL_PARAMS["B"] +_R1 = JWL_PARAMS["R1"] +_R2 = JWL_PARAMS["R2"] +_W = JWL_PARAMS["omega"] +_R0 = JWL_PARAMS["rho0"] +_E0 = JWL_PARAMS["E0"] +_AE0 = JWL_PARAMS["air_e0"] +_AR0 = JWL_PARAMS["air_rho0"] +_AG = JWL_PARAMS["air_gamma"] +_CVJ = JWL_PARAMS["cv_prod"] +_CVA = JWL_PARAMS["cv_air"] + +# Sample grids (from test specification) + +RHO_VALS = [1.0, 10.0, 100.0, 1000.0, 1800.0] # kg/m³ +PRES_VALS = [1.0e5, 1.0e7, 1.0e9, 1.0e10, 2.4e10] # Pa +Y_VALS = [0.0, 1.0e-8, 1.0e-4, 0.01, 0.5, 0.99, 1.0] +ALPHA_VALS = [0.0, 1.0e-8, 1.0e-4, 0.01, 0.5, 0.99, 1.0] + +# Helper: JWL cold-curve pressure p_cold(rho) + + +def _jwl_pcold(rho, A, B, R1, R2, omega, rho0): + """s_jwl_pcold in m_jwl.fpp.""" + rho_s = max(rho, SGM_EPS) + V = rho0 / rho_s + return A * (1.0 - omega / (R1 * V)) * math.exp(-R1 * V) + B * (1.0 - omega / (R2 * V)) * math.exp(-R2 * V) + + +def _jwl_sound_speed_sq(rho, pres, A, B, R1, R2, omega, rho0): + """s_jwl_sound_speed_squared in m_jwl.fpp.""" + rho_s = max(rho, SGM_EPS) + v = rho0 / rho_s + exp1 = math.exp(-R1 * v) + exp2 = math.exp(-R2 * v) + e = (pres - A * (1.0 - omega / (R1 * v)) * exp1 - B * (1.0 - omega / (R2 * v)) * exp2) / (omega * rho_s) + c2 = A * exp1 * (omega / (R1 * v**2) - R1 * (1.0 - omega / (R1 * v))) + B * exp2 * (omega / (R2 * v**2) - R2 * (1.0 - omega / (R2 * v))) + c2 = c2 * (-rho0 / rho_s**2) + omega * e + omega * pres / rho_s + return max(c2, SGM_EPS) + + +# Type 0 — isobaric (mechanical-equilibrium) closure + + +def _p0_er(rho, e, Y, alpha_j, A=_A, B=_B, R1=_R1, R2=_R2, omega0=_W, rho0=_R0, E0=_E0, air_e0=_AE0, air_rho0=_AR0, air_gamma=_AG): + """s_jwl_pressure_er (type 0): energy → pressure.""" + rho_s = max(rho, SGM_EPS) + Y_s = _clamp(Y, 0.0, 1.0) + a_j = _clamp(alpha_j, 0.0, 1.0) + a_a = 1.0 - a_j + rhoe = rho_s * e + + if a_j <= SGM_EPS: + return air_gamma * rhoe + + rho1 = rho_s if a_a <= SGM_EPS else max(Y_s * rho_s / a_j, SGM_EPS) + + pref1 = A * (1.0 - omega0 * rho1 / (R1 * rho0)) * math.exp(-R1 * rho0 / rho1) + B * (1.0 - omega0 * rho1 / (R2 * rho0)) * math.exp(-R2 * rho0 / rho1) + Kj = 1.0 / max(omega0, SGM_EPS) + denom = max(a_j * Kj + a_a / max(air_gamma, SGM_EPS), SGM_EPS) + return (rhoe + a_j * Kj * pref1) / denom + + +def _e0_pr(rho, pres, Y, alpha_j, A=_A, B=_B, R1=_R1, R2=_R2, omega0=_W, rho0=_R0, E0=_E0, air_e0=_AE0, air_rho0=_AR0, air_gamma=_AG): + """s_jwl_energy_pr (type 0): pressure → energy.""" + rho_s = max(rho, SGM_EPS) + Y_w = _clamp(Y, 0.0, 1.0) + a_j = _clamp(alpha_j, 0.0, 1.0) + a_a = 1.0 - a_j + + if a_j <= SGM_EPS: + return max(pres / max(air_gamma * rho_s, SGM_EPS), 0.0) + + rho1 = rho_s if a_a <= SGM_EPS else max(Y_w * rho_s / a_j, SGM_EPS) + + pref1 = A * (1.0 - omega0 * rho1 / (R1 * rho0)) * math.exp(-R1 * rho0 / rho1) + B * (1.0 - omega0 * rho1 / (R2 * rho0)) * math.exp(-R2 * rho0 / rho1) + Kj = 1.0 / max(omega0, SGM_EPS) + e = (pres * (a_j * Kj + a_a / max(air_gamma, SGM_EPS)) - a_j * Kj * pref1) / rho_s + return max(e, 0.0) + + +# Type 1 — Kuhl/Khasainov temperature-form closure + + +def _p1_er(rho, e, Y, alpha_j, A=_A, B=_B, R1=_R1, R2=_R2, omega0=_W, rho0=_R0, E0=_E0, air_e0=_AE0, air_rho0=_AR0, air_gamma=_AG, cv_prod=_CVJ, cv_air=_CVA): + """s_jwl_kuhl_pressure_er (type 1): energy → pressure.""" + rho_s = max(rho, SGM_EPS) + Y_s = _clamp(Y, 0.0, 1.0) + V = rho0 / rho_s + exp1 = math.exp(-R1 * V) + exp2 = math.exp(-R2 * V) + pbase = A * exp1 + B * exp2 + ecold = A / (R1 * rho0) * exp1 + B / (R2 * rho0) * exp2 + cv_mix = max(Y_s * cv_prod + (1.0 - Y_s) * cv_air, SGM_EPS) + R_mix = Y_s * omega0 * cv_prod + (1.0 - Y_s) * air_gamma * cv_air + T = max((e - Y_s * ecold) / cv_mix, SGM_EPS) + return max(Y_s * pbase + rho_s * R_mix * T, SGM_EPS) + + +def _e1_pr(rho, pres, Y, alpha_j, A=_A, B=_B, R1=_R1, R2=_R2, omega0=_W, rho0=_R0, E0=_E0, air_e0=_AE0, air_rho0=_AR0, air_gamma=_AG, cv_prod=_CVJ, cv_air=_CVA): + """s_jwl_kuhl_energy_pr (type 1): pressure → energy.""" + rho_s = max(rho, SGM_EPS) + Y_s = _clamp(Y, 0.0, 1.0) + p_safe = max(pres, SGM_EPS) + V = rho0 / rho_s + exp1 = math.exp(-R1 * V) + exp2 = math.exp(-R2 * V) + pbase = A * exp1 + B * exp2 + ecold = A / (R1 * rho0) * exp1 + B / (R2 * rho0) * exp2 + cv_mix = max(Y_s * cv_prod + (1.0 - Y_s) * cv_air, SGM_EPS) + R_mix = Y_s * omega0 * cv_prod + (1.0 - Y_s) * air_gamma * cv_air + T = max((p_safe - Y_s * pbase) / max(rho_s * R_mix, SGM_EPS), SGM_EPS) + return max(Y_s * ecold + cv_mix * T, 0.0) + + +# Type 2 — p-T equilibrium closure (bisection) + + +def _p2_er(rho, e, Y, alpha=None, A=_A, B=_B, R1=_R1, R2=_R2, omega0=_W, rho0=_R0, air_gamma=_AG, cv_j=_CVJ, cv_a=_CVA): # noqa: ARG001 + """s_jwl_ptequil_pressure_er (type 2): energy → pressure.""" + rho_s = max(rho, SGM_EPS) + Y_s = _clamp(Y, 0.0, 1.0) + cv_mix = max(Y_s * cv_j + (1.0 - Y_s) * cv_a, SGM_EPS) + + if Y_s <= SGM_EPS: + return max(air_gamma * rho_s * e, SGM_EPS) + if 1.0 - Y_s <= SGM_EPS: + pcg = _jwl_pcold(rho_s, A, B, R1, R2, omega0, rho0) + return max(pcg + omega0 * rho_s * e, SGM_EPS) + + a_lo = SGM_EPS + a_hi = 1.0 - SGM_EPS + + rj = max(Y_s * rho_s / a_lo, SGM_EPS) + ra = max((1.0 - Y_s) * rho_s / (1.0 - a_lo), SGM_EPS) + V = rho0 / rj + ecold = A / (R1 * rho0) * math.exp(-R1 * V) + B / (R2 * rho0) * math.exp(-R2 * V) + T = max((e - Y_s * ecold) / cv_mix, SGM_EPS) + pj = A * math.exp(-R1 * V) + B * math.exp(-R2 * V) + omega0 * rj * cv_j * T + pa = air_gamma * ra * cv_a * T + f_lo = pj - pa + pres = 0.5 * (pj + pa) + + for _ in range(60): + a_m = 0.5 * (a_lo + a_hi) + rj = max(Y_s * rho_s / a_m, SGM_EPS) + ra = max((1.0 - Y_s) * rho_s / (1.0 - a_m), SGM_EPS) + V = rho0 / rj + ecold = A / (R1 * rho0) * math.exp(-R1 * V) + B / (R2 * rho0) * math.exp(-R2 * V) + T = max((e - Y_s * ecold) / cv_mix, SGM_EPS) + pj = A * math.exp(-R1 * V) + B * math.exp(-R2 * V) + omega0 * rj * cv_j * T + pa = air_gamma * ra * cv_a * T + f_m = pj - pa + pres = 0.5 * (pj + pa) + if f_lo * f_m > 0.0: + a_lo = a_m + f_lo = f_m + else: + a_hi = a_m + + return max(pres, SGM_EPS) + + +def _e2_pr(rho, pres, Y, alpha=None, A=_A, B=_B, R1=_R1, R2=_R2, omega0=_W, rho0=_R0, air_gamma=_AG, cv_j=_CVJ, cv_a=_CVA): # noqa: ARG001 + """s_jwl_ptequil_energy_pr (type 2): pressure → energy.""" + rho_s = max(rho, SGM_EPS) + Y_s = _clamp(Y, 0.0, 1.0) + p_s = max(pres, SGM_EPS) + + if Y_s <= SGM_EPS: + return max(p_s / max(air_gamma * rho_s, SGM_EPS), 0.0) + if 1.0 - Y_s <= SGM_EPS: + pcg = _jwl_pcold(rho_s, A, B, R1, R2, omega0, rho0) + return max((p_s - pcg) / max(omega0 * rho_s, SGM_EPS), 0.0) + + a_lo = SGM_EPS + a_hi = 1.0 - SGM_EPS + + rj = max(Y_s * rho_s / a_lo, SGM_EPS) + ra = max((1.0 - Y_s) * rho_s / (1.0 - a_lo), SGM_EPS) + V = rho0 / rj + T = p_s / max(air_gamma * ra * cv_a, SGM_EPS) + pj = A * math.exp(-R1 * V) + B * math.exp(-R2 * V) + omega0 * rj * cv_j * T + g_lo = pj - p_s + + for _ in range(60): + a_m = 0.5 * (a_lo + a_hi) + rj = max(Y_s * rho_s / a_m, SGM_EPS) + ra = max((1.0 - Y_s) * rho_s / (1.0 - a_m), SGM_EPS) + V = rho0 / rj + T = p_s / max(air_gamma * ra * cv_a, SGM_EPS) + pj = A * math.exp(-R1 * V) + B * math.exp(-R2 * V) + omega0 * rj * cv_j * T + g_m = pj - p_s + if g_lo * g_m > 0.0: + a_lo = a_m + g_lo = g_m + else: + a_hi = a_m + + ecold = A / (R1 * rho0) * math.exp(-R1 * V) + B / (R2 * rho0) * math.exp(-R2 * V) + return max((Y_s * cv_j + (1.0 - Y_s) * cv_a) * T + Y_s * ecold, 0.0) + + +# Type 3 — Rocflu single-fluid blended closure + + +def _p3_er(rho, e, Y, alpha=None, A=_A, B=_B, R1=_R1, R2=_R2, omega0=_W, rho0=_R0, E0=_E0, air_e0=_AE0, air_rho0=_AR0, air_gamma=_AG): # noqa: ARG001 + """s_jwl_rocflu_pressure_er (type 3): energy → pressure.""" + rho_s = max(rho, SGM_EPS) + Y_s = _clamp(Y, 0.0, 1.0) + + if Y_s <= 1.0e-4: + return max(air_gamma * rho_s * e, SGM_EPS) + if Y_s >= 0.99: + cab = _jwl_pcold(rho_s, A, B, R1, R2, omega0, rho0) + return max(cab + omega0 * rho_s * e, SGM_EPS) + + V = rho0 / rho_s + g_rho = _clamp((rho_s - air_rho0) / max(rho0 - air_rho0, SGM_EPS), 0.0, 1.0) + om = air_gamma + (omega0 - air_gamma) * g_rho + e0s = E0 / max(rho0, SGM_EPS) + g_e = _clamp((e - air_e0) / max(e0s - air_e0, SGM_EPS), 0.0, 1.0) + cab = A * (1.0 - om / (R1 * V)) * math.exp(-R1 * V) + B * (1.0 - om / (R2 * V)) * math.exp(-R2 * V) + return max(g_e * cab + om * rho_s * e, SGM_EPS) + + +def _e3_pr(rho, pres, Y, alpha=None, A=_A, B=_B, R1=_R1, R2=_R2, omega0=_W, rho0=_R0, E0=_E0, air_e0=_AE0, air_rho0=_AR0, air_gamma=_AG): # noqa: ARG001 + """s_jwl_rocflu_energy_pr (type 3): pressure → energy.""" + rho_s = max(rho, SGM_EPS) + Y_s = _clamp(Y, 0.0, 1.0) + + if Y_s <= 1.0e-4: + return max(pres / max(air_gamma * rho_s, SGM_EPS), 0.0) + if Y_s >= 0.99: + cab = _jwl_pcold(rho_s, A, B, R1, R2, omega0, rho0) + return max((pres - cab) / max(omega0 * rho_s, SGM_EPS), 0.0) + + V = rho0 / rho_s + g_rho = _clamp((rho_s - air_rho0) / max(rho0 - air_rho0, SGM_EPS), 0.0, 1.0) + om = air_gamma + (omega0 - air_gamma) * g_rho + e0s = E0 / max(rho0, SGM_EPS) + cab = A * (1.0 - om / (R1 * V)) * math.exp(-R1 * V) + B * (1.0 - om / (R2 * V)) * math.exp(-R2 * V) + 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 < 0.0: + e = pres / max(om * rho_s, SGM_EPS) + elif g_e > 1.0: + e = (pres - cab) / max(om * rho_s, SGM_EPS) + return max(e, 0.0) + + +# Sound-speed functions + + +def _c2_mixture(rho, pres, Y, alpha_j, A=_A, B=_B, R1=_R1, R2=_R2, omega0=_W, rho0=_R0, E0=_E0, air_e0=_AE0, air_rho0=_AR0, air_gamma=_AG): + """s_jwl_mixture_sound_speed_squared (frozen mass-weighted, used for type 0).""" + rho_s = max(rho, SGM_EPS) + Y_s = _clamp(Y, 0.0, 1.0) + a_j = _clamp(alpha_j, 0.0, 1.0) + a_a = 1.0 - a_j + + if a_j <= SGM_EPS: + return max((air_gamma + 1.0) * pres / rho_s, SGM_EPS) + if a_a <= SGM_EPS: + return max(_jwl_sound_speed_sq(rho_s, pres, A, B, R1, R2, omega0, rho0), SGM_EPS) + + rho1 = max(Y_s * rho_s / a_j, SGM_EPS) + rho2 = max((1.0 - Y_s) * rho_s / a_a, SGM_EPS) + c2_jwl = _jwl_sound_speed_sq(rho1, pres, A, B, R1, R2, omega0, rho0) + c2_air = max((air_gamma + 1.0) * pres / rho2, SGM_EPS) + c2 = Y_s * max(c2_jwl, SGM_EPS) + (1.0 - Y_s) * c2_air + return max(c2, SGM_EPS) + + +def _c2_kuhl(rho, pres, Y, alpha_j, A=_A, B=_B, R1=_R1, R2=_R2, omega0=_W, rho0=_R0, E0=_E0, air_e0=_AE0, air_rho0=_AR0, air_gamma=_AG, cv_prod=_CVJ, cv_air=_CVA): + """s_jwl_kuhl_sound_speed_squared (Mie-Grüneisen effective Γ, used for type 1).""" + rho_s = max(rho, SGM_EPS) + Y_s = _clamp(Y, 0.0, 1.0) + V = rho0 / rho_s + exp1 = math.exp(-R1 * V) + exp2 = math.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_s**2 + decold = pbase / rho_s**2 + cv_mix = max(Y_s * cv_prod + (1.0 - Y_s) * cv_air, SGM_EPS) + R_mix = Y_s * omega0 * cv_prod + (1.0 - Y_s) * air_gamma * cv_air + Gamma = R_mix / cv_mix + e = max((pres - Y_s * (pbase - Gamma * rho_s * ecold)) / max(Gamma * rho_s, SGM_EPS), 0.0) + dPeff = Y_s * dpbase - Gamma * Y_s * (ecold + rho_s * decold) + c2 = max(dPeff + Gamma * (e + pres / rho_s), SGM_EPS) + return c2 + + +# Dispatch tables + +_PRESSURE_ER = {0: _p0_er, 1: _p1_er, 2: _p2_er, 3: _p3_er} + +_ENERGY_PR = {0: _e0_pr, 1: _e1_pr, 2: _e2_pr, 3: _e3_pr} + +# Types 2 & 3 have no dedicated sound-speed formula; fall back to the mixture estimate. +_SOUND_SPEED_SQ = {0: _c2_mixture, 1: _c2_kuhl, 2: _c2_mixture, 3: _c2_mixture} + +# Round-trip tolerance per closure type. +# Types 0 & 1 are algebraically exact inverses (analytical expressions). +# Type 2 uses 60-iteration bisection (converges to ~2^-60 of bracket). +# Type 3 has a blending g_e clamp that can make the inversion branch-switch +# for some states; we only require no NaN/Inf and p>0 there. +_RTOL = {0: 1.0e-10, 1: 1.0e-10, 2: 1.0e-6, 3: None} + + +def _min_pressure(rho, Y, alpha, mix_type): + """ + Lower bound on achievable pressure for the given closure. + + For types 0, 1, 3: pressure_er(rho, e=0, Y, alpha) is the cold-curve floor. + For type 2 (p-T equilibrium): the bisection has a domain with minimum products + density at alpha_j = 1, giving a cold-curve floor of + A*exp(-R1*rho0/(Y*rho)) + B*exp(-R2*rho0/(Y*rho)). + The bisection-based pressure_er(rho, 0, Y) underestimates this floor when the + bisection fails to converge (no root exists at e=0), so we use the analytical + cold-curve bound directly. + """ + if mix_type == 2: + # Pure air: no cold-curve constraint. + Y_s = _clamp(Y, 0.0, 1.0) + if Y_s <= SGM_EPS: + return 0.0 + # Pure JWL: standard cold curve. + rho_s = max(rho, SGM_EPS) + if 1.0 - Y_s <= SGM_EPS: + return _jwl_pcold(rho_s, _A, _B, _R1, _R2, _W, _R0) + # Mixed: minimum products cold-curve is at alpha_j → 1 (rj = Y*rho). + rj_min = Y_s * rho_s # products density at alpha_j = 1 + V_max = _R0 / max(rj_min, SGM_EPS) + return _A * math.exp(-_R1 * V_max) + _B * math.exp(-_R2 * V_max) + # Types 0, 1, 3: evaluate pressure at zero energy. + p_er = _PRESSURE_ER[mix_type] + return p_er(rho, 0.0, Y, alpha) + + +def _is_above_cold_curve(rho, p, Y, alpha, mix_type): + """ + Return True only when (rho, p, Y, alpha) is safely above the cold-curve + pressure floor so that the p→e→p round-trip identity is expected to hold. + """ + p_min = _min_pressure(rho, Y, alpha, mix_type) + # Require p to exceed the cold-curve floor by at least 1 % to avoid + # floating-point boundary effects. + return p > p_min * 1.01 + + +# Core test runner (shared by all test methods) + + +def _run_roundtrip(mix_type): + """ + For every (rho, p, Y, alpha) grid point run the protocol: + 1. e = energy_pr(rho, p, Y, alpha) [p → e] + 2. p_back = pressure_er(rho, e, Y, alpha) [e → p] + 3. e_back = energy_pr(rho, p_back, Y, alpha) [p → e again] + 4. p_back2 = pressure_er(rho, e_back, Y, alpha)[inner round-trip] + 5. c² = sound_speed_sq(rho, p_back, Y, alpha) + + Hard failures (returned in list): NaN/Inf anywhere, p ≤ 0, e < 0, c² ≤ 0, or + a round-trip error above tolerance for states that are *above* the cold-curve + floor (p > p_min). States below the cold curve intentionally clamp T to zero + and do NOT satisfy the exact round-trip; those are flagged as INFO only. + + Returns (failures, clamped_count). + """ + p_er = _PRESSURE_ER[mix_type] + e_pr = _ENERGY_PR[mix_type] + c2_fn = _SOUND_SPEED_SQ[mix_type] + rtol = _RTOL[mix_type] + + failures = [] + clamped_count = 0 + + for rho in RHO_VALS: + for p in PRES_VALS: + for Y in Y_VALS: + for alpha in ALPHA_VALS: + label = f"jwl_mix_type={mix_type}, rho={rho}, p={p:.3e}, Y_jwl={Y}, alpha_jwl={alpha}" + + # Step 1: p → e + try: + e = e_pr(rho, p, Y, alpha) + except Exception as exc: # noqa: BLE001 + failures.append((label, f"energy_pr raised: {exc}")) + continue + + if _is_bad(e): + failures.append((label, f"e = {e!r} (NaN or Inf)")) + continue + if e < 0.0: + failures.append((label, f"e = {e} < 0")) + continue + + # Step 2: e → p_back + try: + p_back = p_er(rho, e, Y, alpha) + except Exception as exc: # noqa: BLE001 + failures.append((label, f"pressure_er raised: {exc} (e={e:.6e})")) + continue + + if _is_bad(p_back): + failures.append((label, f"p_back = {p_back!r} (NaN or Inf), e={e:.6e}")) + continue + if p_back <= 0.0: + failures.append((label, f"p_back = {p_back} <= 0, e={e:.6e}")) + continue + + # Round-trip check — only for above-cold-curve states. + above_cc = _is_above_cold_curve(rho, p, Y, alpha, mix_type) + if rtol is not None: + rel_err = abs(p_back - p) / max(abs(p), SGM_EPS) + if rel_err > rtol: + if above_cc: + failures.append( + ( + label, + f"round-trip |p_back-p|/p = {rel_err:.2e} > {rtol:.2e} (p={p:.6e}, p_back={p_back:.6e}, e={e:.6e})", + ) + ) + continue + else: + # Sub-cold-curve: T/e clamped to floor — expected behaviour. + clamped_count += 1 + continue # skip further checks for this state + + # Step 3: p_back → e_back + try: + e_back = e_pr(rho, p_back, Y, alpha) + except Exception as exc: # noqa: BLE001 + failures.append((label, f"energy_pr(p_back) raised: {exc}")) + continue + + if _is_bad(e_back): + failures.append((label, f"e_back = {e_back!r} (NaN or Inf)")) + continue + + # Step 4: e_back → p_back2 (inner idempotency check) + try: + p_back2 = p_er(rho, e_back, Y, alpha) + except Exception as exc: # noqa: BLE001 + failures.append((label, f"pressure_er(e_back) raised: {exc}")) + continue + + if _is_bad(p_back2): + failures.append((label, f"p_back2 = {p_back2!r} (NaN or Inf)")) + continue + if p_back2 <= 0.0: + failures.append((label, f"p_back2 = {p_back2} <= 0")) + continue + + # Inner idempotency: p_back2 must equal p_back (both derived from e_back) + if rtol is not None: + rel2 = abs(p_back2 - p_back) / max(abs(p_back), SGM_EPS) + if rel2 > rtol: + failures.append( + ( + label, + f"inner idempotency |p_back2-p_back|/p_back = {rel2:.2e} (p_back={p_back:.6e}, p_back2={p_back2:.6e})", + ) + ) + continue + + # Sound speed check at p_back + try: + c2 = c2_fn(rho, p_back, Y, alpha) + except Exception as exc: # noqa: BLE001 + failures.append((label, f"sound_speed_sq raised: {exc}")) + continue + + if _is_bad(c2): + failures.append((label, f"c2 = {c2!r} (NaN or Inf)")) + continue + if c2 <= 0.0: + failures.append((label, f"c2 = {c2} <= 0")) + + return failures, clamped_count + + +# Test case + + +class TestJwlInverseConsistency(unittest.TestCase): + """Round-trip EOS consistency tests for all four JWL mixture closures.""" + + def _assert_no_failures(self, mix_type): + failures, clamped = _run_roundtrip(mix_type) + if failures: + lines = [f"\n{'=' * 70}"] + lines.append(f"JWL mix_type={mix_type}: {len(failures)} failure(s) ({clamped} sub-cold-curve states skipped)") + lines.append("=" * 70) + for label, msg in failures: + lines.append(f" FAIL: {label}") + lines.append(f" {msg}") + self.fail("\n".join(lines)) + + def test_type0_isobaric(self): + """Type 0 isobaric closure: algebraically exact p↔e inverse.""" + self._assert_no_failures(0) + + def test_type1_kuhl(self): + """Type 1 Kuhl/Khasainov closure: temperature-form, algebraically exact.""" + self._assert_no_failures(1) + + def test_type2_ptequil(self): + """Type 2 p-T-equilibrium closure: 60-step bisection, converges to ~1e-18.""" + self._assert_no_failures(2) + + def test_type3_rocflu(self): + """Type 3 Rocflu blend: check p>0, c²>0, no NaN/Inf (blend clamping may break exact round-trip).""" + self._assert_no_failures(3) + + def test_sound_speed_type0_positive(self): + """Mixture sound speed (type 0 / isobaric) is positive for all sampled states.""" + c2_fn = _SOUND_SPEED_SQ[0] + failures = [] + for rho in RHO_VALS: + for p in PRES_VALS: + for Y in Y_VALS: + for alpha in ALPHA_VALS: + c2 = c2_fn(rho, p, Y, alpha) + if _is_bad(c2) or c2 <= 0.0: + failures.append(f"rho={rho}, p={p:.2e}, Y={Y}, alpha={alpha}: c2={c2!r}") + if failures: + self.fail(f"c2 <= 0 or NaN/Inf in {len(failures)} state(s):\n " + "\n ".join(failures[:10])) + + def test_sound_speed_type1_positive(self): + """Kuhl sound speed (type 1) is positive for all sampled states.""" + c2_fn = _SOUND_SPEED_SQ[1] + failures = [] + for rho in RHO_VALS: + for p in PRES_VALS: + for Y in Y_VALS: + for alpha in ALPHA_VALS: + c2 = c2_fn(rho, p, Y, alpha) + if _is_bad(c2) or c2 <= 0.0: + failures.append(f"rho={rho}, p={p:.2e}, Y={Y}, alpha={alpha}: c2={c2!r}") + if failures: + self.fail(f"c2 <= 0 or NaN/Inf in {len(failures)} state(s):\n " + "\n ".join(failures[:10])) + + def test_pure_air_limit(self): + """Y=0 or alpha=0: all types recover ideal-gas EOS (p = air_gamma * rho * e).""" + for mix_type in (0, 1, 2, 3): + p_er = _PRESSURE_ER[mix_type] + e_pr = _ENERGY_PR[mix_type] + for rho in RHO_VALS: + for p in PRES_VALS: + # Strictly Y=0 (all types) and alpha=0 (type 0 only uses it) + e = e_pr(rho, p, 0.0, 0.0) + if _is_bad(e) or e < 0.0: + self.fail(f"type={mix_type}, rho={rho}, p={p}: e_pr(Y=0)={e!r}") + p_back = p_er(rho, e, 0.0, 0.0) + if _is_bad(p_back) or p_back <= 0.0: + self.fail(f"type={mix_type}, rho={rho}, p={p}: p_er(Y=0, e={e:.3e})={p_back!r}") + + def test_pure_products_limit(self): + """Y=1 (and alpha=1 for type 0): all types recover single-phase JWL EOS for above-cold-curve states.""" + for mix_type in (0, 1, 2, 3): + p_er = _PRESSURE_ER[mix_type] + e_pr = _ENERGY_PR[mix_type] + for rho in RHO_VALS: + for p in PRES_VALS: + e = e_pr(rho, p, 1.0, 1.0) + if _is_bad(e) or e < 0.0: + self.fail(f"type={mix_type}, rho={rho}, p={p}: e_pr(Y=1)={e!r}") + p_back = p_er(rho, e, 1.0, 1.0) + if _is_bad(p_back) or p_back <= 0.0: + self.fail(f"type={mix_type}, rho={rho}, p={p}: p_er(Y=1, e={e:.3e})={p_back!r}") + # Only require tight round-trip for above-cold-curve states. + if not _is_above_cold_curve(rho, p, 1.0, 1.0, mix_type): + continue # sub-cold-curve: clamped T, skip round-trip + rel_err = abs(p_back - p) / max(abs(p), SGM_EPS) + if rel_err > 1.0e-6: + self.fail(f"type={mix_type}, rho={rho}, p={p}: Y=1 round-trip |p_back-p|/p = {rel_err:.2e} (p_back={p_back:.6e})") + + +if __name__ == "__main__": + # Standalone run: report all failures with full state info. + import sys + + total_failures = 0 + n_states = len(RHO_VALS) * len(PRES_VALS) * len(Y_VALS) * len(ALPHA_VALS) + for mt in (0, 1, 2, 3): + fails, clamped = _run_roundtrip(mt) + if fails: + print(f"\n{'=' * 70}") + print(f"jwl_mix_type={mt}: {len(fails)} failure(s), {clamped} sub-cold-curve states (expected, skipped)") + print("=" * 70) + for label, msg in fails: + print(f" FAIL: {label}") + print(f" {msg}") + total_failures += len(fails) + else: + checked = n_states - clamped + print(f"jwl_mix_type={mt}: {checked}/{n_states} above-cold-curve states PASSED ({clamped} sub-cold-curve states skipped)") + + if total_failures: + print(f"\n{total_failures} total failure(s).") + sys.exit(1) + else: + print("\nAll JWL inverse-consistency checks PASSED.") + sys.exit(0)