From bcaaa35be1967722f1154639ab6986b249618760 Mon Sep 17 00:00:00 2001 From: Dimitrios Adam Date: Tue, 6 May 2025 14:42:00 -0400 Subject: [PATCH 1/6] Chemistry Bug Fixes --- examples/1D_Dilution_Flame/li.yaml | 239 ++++++++++++++++++++++ examples/1D_New_React/README.md | 14 ++ examples/1D_New_React/case.py | 117 +++++++++++ examples/1D_New_React/initial.png | Bin 0 -> 49696 bytes examples/1D_New_React/result.png | Bin 0 -> 85051 bytes examples/1D_New_React/viz.py | 80 ++++++++ src/common/m_chemistry.fpp | 4 +- src/post_process/m_mpi_proxy.fpp | 2 +- src/pre_process/m_mpi_proxy.fpp | 5 +- src/simulation/include/inline_riemann.fpp | 12 +- src/simulation/m_riemann_solvers.fpp | 12 +- toolchain/mfc/run/input.py | 6 +- toolchain/pyproject.toml | 4 +- 13 files changed, 474 insertions(+), 21 deletions(-) create mode 100644 examples/1D_Dilution_Flame/li.yaml create mode 100644 examples/1D_New_React/README.md create mode 100644 examples/1D_New_React/case.py create mode 100644 examples/1D_New_React/initial.png create mode 100644 examples/1D_New_React/result.png create mode 100644 examples/1D_New_React/viz.py diff --git a/examples/1D_Dilution_Flame/li.yaml b/examples/1D_Dilution_Flame/li.yaml new file mode 100644 index 0000000000..933c7e315a --- /dev/null +++ b/examples/1D_Dilution_Flame/li.yaml @@ -0,0 +1,239 @@ +description: |- + "" + +generator: cti2yaml +cantera-version: 3.1.0 +date: Thu, 10 Apr 2025 09:43:38 -0500 +input-files: [li.cti] + +units: {length: cm, quantity: mol, activation-energy: cal/mol} + +phases: +- name: gas + thermo: ideal-gas + elements: [H, O, N] + species: [H, H2, O, OH, H2O, N2, O2, HO2, H2O2] + kinetics: gas + reactions: all + transport: multicomponent + state: + T: 300.0 + P: 1.01325e+05 + +species: +- name: H + composition: {H: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 2.547163e+04, -0.4601176] + - [2.5, 0.0, 0.0, 0.0, 0.0, 2.547163e+04, -0.4601176] + transport: + model: gas + geometry: atom + diameter: 2.05 + well-depth: 145.0 + note: '120186' +- name: H2 + composition: {H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.298124, 8.249442e-04, -8.143015e-07, -9.475434e-11, 4.134872e-13, + -1012.521, -3.294094] + - [2.991423, 7.000644e-04, -5.633829e-08, -9.231578e-12, 1.582752e-15, + -835.034, -1.35511] + transport: + model: gas + geometry: linear + diameter: 2.92 + well-depth: 38.0 + polarizability: 0.79 + rotational-relaxation: 280.0 + note: '121286' +- name: O + composition: {O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.946429, -1.638166e-03, 2.421032e-06, -1.602843e-09, 3.890696e-13, + 2.914764e+04, 2.963995] + - [2.54206, -2.755062e-05, -3.102803e-09, 4.551067e-12, -4.368052e-16, + 2.92308e+04, 4.920308] + transport: + model: gas + geometry: atom + diameter: 2.75 + well-depth: 80.0 + note: '120186' +- name: OH + composition: {H: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.12530561, -3.22544939e-03, 6.52764691e-06, -5.79853643e-09, 2.06237379e-12, + 3346.30913, -0.69043296] + - [2.86472886, 1.05650448e-03, -2.59082758e-07, 3.05218674e-11, -1.33195876e-15, + 3683.62875, 5.70164073] + transport: + model: gas + geometry: linear + diameter: 2.75 + well-depth: 80.0 + note: S9/01 +- name: H2O + composition: {H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.386842, 3.474982e-03, -6.354696e-06, 6.968581e-09, -2.506588e-12, + -3.020811e+04, 2.590233] + - [2.672146, 3.056293e-03, -8.73026e-07, 1.200996e-10, -6.391618e-15, + -2.989921e+04, 6.862817] + transport: + model: gas + geometry: nonlinear + diameter: 2.605 + well-depth: 572.4 + dipole: 1.844 + rotational-relaxation: 4.0 + note: '20387' +- name: N2 + composition: {N: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.298677, 1.40824e-03, -3.963222e-06, 5.641515e-09, -2.444855e-12, + -1020.9, 3.950372] + - [2.92664, 1.487977e-03, -5.684761e-07, 1.009704e-10, -6.753351e-15, + -922.7977, 5.980528] + transport: + model: gas + geometry: linear + diameter: 3.62 + well-depth: 97.53 + polarizability: 1.76 + rotational-relaxation: 4.0 + note: '121286' +- name: O2 + composition: {O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.212936, 1.127486e-03, -5.75615e-07, 1.313877e-09, -8.768554e-13, + -1005.249, 6.034738] + - [3.697578, 6.135197e-04, -1.258842e-07, 1.775281e-11, -1.136435e-15, + -1233.93, 3.189166] + transport: + model: gas + geometry: linear + diameter: 3.458 + well-depth: 107.4 + polarizability: 1.6 + rotational-relaxation: 3.8 + note: '121386' +- name: HO2 + composition: {H: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.30179801, -4.74912051e-03, 2.11582891e-05, -2.42763894e-08, 9.29225124e-12, + 294.80804, 3.71666245] + - [4.0172109, 2.23982013e-03, -6.3365815e-07, 1.1424637e-10, -1.07908535e-14, + 111.856713, 3.78510215] + transport: + model: gas + geometry: nonlinear + diameter: 3.458 + well-depth: 107.4 + rotational-relaxation: 1.0 + note: L5/89 +- name: H2O2 + composition: {H: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.388754, 6.569226e-03, -1.485013e-07, -4.625806e-09, 2.471515e-12, + -1.766315e+04, 6.785363] + - [4.573167, 4.336136e-03, -1.474689e-06, 2.348904e-10, -1.431654e-14, + -1.800696e+04, 0.501137] + transport: + model: gas + geometry: nonlinear + diameter: 3.458 + well-depth: 107.4 + rotational-relaxation: 3.8 + note: '120186' + +reactions: +- equation: H + O2 <=> O + OH # Reaction 1 + rate-constant: {A: 3.547e+15, b: -0.406, Ea: 1.6599e+04} +- equation: O + H2 <=> H + OH # Reaction 2 + rate-constant: {A: 5.08e+04, b: 2.67, Ea: 6290.0} +- equation: H2 + OH <=> H2O + H # Reaction 3 + rate-constant: {A: 2.16e+08, b: 1.51, Ea: 3430.0} +- equation: O + H2O <=> OH + OH # Reaction 4 + rate-constant: {A: 2.97e+06, b: 2.02, Ea: 1.34e+04} +- equation: H2 + M <=> H + H + M # Reaction 5 + type: three-body + rate-constant: {A: 4.577e+19, b: -1.4, Ea: 1.0438e+05} + efficiencies: {H2: 2.5, H2O: 12.0} +- equation: O + O + M <=> O2 + M # Reaction 6 + type: three-body + rate-constant: {A: 6.165e+15, b: -0.5, Ea: 0.0} + efficiencies: {H2: 2.5, H2O: 12.0} +- equation: O + H + M <=> OH + M # Reaction 7 + type: three-body + rate-constant: {A: 4.714e+18, b: -1.0, Ea: 0.0} + efficiencies: {H2: 2.5, H2O: 12.0} +- equation: H + OH + M <=> H2O + M # Reaction 8 + type: three-body + rate-constant: {A: 3.8e+22, b: -2.0, Ea: 0.0} + efficiencies: {H2: 2.5, H2O: 12.0} +- equation: H + O2 (+ M) <=> HO2 (+ M) # Reaction 9 + type: falloff + low-P-rate-constant: {A: 6.366e+20, b: -1.72, Ea: 524.8} + high-P-rate-constant: {A: 1.475e+12, b: 0.6, Ea: 0.0} + Troe: {A: 0.8, T3: 1.0e-30, T1: 1.0e+30} + efficiencies: {H2: 2.0, H2O: 11.0, O2: 0.78} +- equation: HO2 + H <=> H2 + O2 # Reaction 10 + rate-constant: {A: 1.66e+13, b: 0.0, Ea: 823.0} +- equation: HO2 + H <=> OH + OH # Reaction 11 + rate-constant: {A: 7.079e+13, b: 0.0, Ea: 295.0} +- equation: HO2 + O <=> O2 + OH # Reaction 12 + rate-constant: {A: 3.25e+13, b: 0.0, Ea: 0.0} +- equation: HO2 + OH <=> H2O + O2 # Reaction 13 + rate-constant: {A: 2.89e+13, b: 0.0, Ea: -497.0} +- equation: HO2 + HO2 <=> H2O2 + O2 # Reaction 14 + rate-constant: {A: 4.2e+14, b: 0.0, Ea: 1.1982e+04} + duplicate: true +- equation: HO2 + HO2 <=> H2O2 + O2 # Reaction 15 + rate-constant: {A: 1.3e+11, b: 0.0, Ea: -1629.3} + duplicate: true +- equation: H2O2 (+ M) <=> OH + OH (+ M) # Reaction 16 + type: falloff + low-P-rate-constant: {A: 1.202e+17, b: 0.0, Ea: 4.55e+04} + high-P-rate-constant: {A: 2.951e+14, b: 0.0, Ea: 4.843e+04} + Troe: {A: 0.5, T3: 1.0e-30, T1: 1.0e+30} + efficiencies: {H2: 2.5, H2O: 12.0} +- equation: H2O2 + H <=> H2O + OH # Reaction 17 + rate-constant: {A: 2.41e+13, b: 0.0, Ea: 3970.0} +- equation: H2O2 + H <=> HO2 + H2 # Reaction 18 + rate-constant: {A: 4.82e+13, b: 0.0, Ea: 7950.0} +- equation: H2O2 + O <=> OH + HO2 # Reaction 19 + rate-constant: {A: 9.55e+06, b: 2.0, Ea: 3970.0} +- equation: H2O2 + OH <=> HO2 + H2O # Reaction 20 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} + duplicate: true +- equation: H2O2 + OH <=> HO2 + H2O # Reaction 21 + rate-constant: {A: 5.8e+14, b: 0.0, Ea: 9557.0} + duplicate: true diff --git a/examples/1D_New_React/README.md b/examples/1D_New_React/README.md new file mode 100644 index 0000000000..fce3dadabc --- /dev/null +++ b/examples/1D_New_React/README.md @@ -0,0 +1,14 @@ +# 1D Multi-Component Reactive Shock Tube + +References: +> P. J. Martínez Ferrer, R. Buttay, G. Lehnasch, and A. Mura, “A detailed verification procedure for compressible reactive multicomponent Navier–Stokes solvers”, Comput. & Fluids, vol. 89, pp. 88–110, Jan. 2014. Accessed: Oct. 13, 2024. [Online]. Available: https://doi.org/10.1016/j.compfluid.2013.10.014 + +> H. Chen, C. Si, Y. Wu, H. Hu, and Y. Zhu, “Numerical investigation of the effect of equivalence ratio on the propagation characteristics and performance of rotating detonation engine”, Int. J. Hydrogen Energy, Mar. 2023. Accessed: Oct. 13, 2024. [Online]. Available: https://doi.org/10.1016/j.ijhydene.2023.03.190 + +## Initial Condition + + + +## Results + + diff --git a/examples/1D_New_React/case.py b/examples/1D_New_React/case.py new file mode 100644 index 0000000000..ffff9a46e6 --- /dev/null +++ b/examples/1D_New_React/case.py @@ -0,0 +1,117 @@ +#!/usr/bin/env python3 +# References: +# + https://doi.org/10.1016/j.ijhydene.2023.03.190: Verification of numerical method +# + https://doi.org/10.1016/j.compfluid.2013.10.014: 4.7. Multi-species reactive shock tube + +import json, argparse +import cantera as ct + +parser = argparse.ArgumentParser(prog="1D_reactive_shocktube", formatter_class=argparse.ArgumentDefaultsHelpFormatter) + +parser.add_argument( + "--mfc", + type=json.loads, + default="{}", + metavar="DICT", + help="MFC's toolchain's internal state.", +) +parser.add_argument( + "--no-chem", + dest="chemistry", + default=True, + action="store_false", + help="Disable chemistry.", +) +parser.add_argument("--scale", type=float, default=1, help="Scale.") + +args = parser.parse_args() + +ctfile = "h2o2.yaml" +sol_L = ct.Solution(ctfile) +sol_L.DPX = 0.4214,193138.63 , "H2:2,O2:1,AR:7" + +sol_R = ct.Solution(ctfile) +sol_R.DPX = 0.085, 6670, "H2:2,O2:1,AR:7" + +u_l = 0 +u_r = 0 + +L = 0.12 +Nx = 1200 * args.scale +dx = L / Nx +dt = dx / 1600 * 0.02 +Tend = 100e-6 + +NT = int(Tend / dt) +SAVE_COUNT = 100 +NS = NT // SAVE_COUNT + +case = { + # Logistics + "run_time_info": "T", + # Computational Domain Parameters + "x_domain%beg": 0, + "x_domain%end": L, + "m": Nx, + "n": 0, + "p": 0, + "dt": float(dt), + "t_step_start": 0, + "t_step_stop": NT, + "t_step_save": 150, + "t_step_print": NS, + "parallel_io": "F" if args.mfc.get("mpi", True) else "F", + # Simulation Algorithm Parameters + "model_eqns": 2, + "num_fluids": 1, + "num_patches": 2, + "mpp_lim": "F", + "mixture_err": "F", + "time_stepper": 3, + "weno_order": 5, + "weno_eps": 1e-16, + "weno_avg": "F", + "mapped_weno": "T", + "mp_weno": "T", + "riemann_solver": 2, + "wave_speeds": 1, + "avg_state": 2, + "bc_x%beg": -2, + "bc_x%end": -3, + # Chemistry + "chemistry": "T" if not args.chemistry else "T", + "chem_params%diffusion": "F", + "chem_params%reactions": "T", + "cantera_file": ctfile, + # Formatted Database Files Structure Parameters + "format": 1, + "precision": 2, + "prim_vars_wrt": "T", + "chem_wrt_T": "T", + "patch_icpp(1)%geometry": 1, + "patch_icpp(1)%x_centroid": L / 40, + "patch_icpp(1)%length_x": L / 20, + "patch_icpp(1)%vel(1)": u_l, + "patch_icpp(1)%pres": 6.3*10**5, + "patch_icpp(1)%alpha(1)": 1, + "patch_icpp(1)%alpha_rho(1)": 0.77, + "patch_icpp(2)%geometry": 1, + "patch_icpp(2)%x_centroid": 21*L/40, + "patch_icpp(2)%length_x": 19*L/20, + "patch_icpp(2)%vel(1)": 0, + "patch_icpp(2)%pres": sol_R.P, + "patch_icpp(2)%alpha(1)": 1, + "patch_icpp(2)%alpha_rho(1)": sol_R.density, + # Fluids Physical Parameters + "fluid_pp(1)%gamma": 1.0e00 / (4.4e00 - 1.0e00), + "fluid_pp(1)%pi_inf": 0, +} + +if args.chemistry: + for i in range(len(sol_L.Y)): + case[f"chem_wrt_Y({i + 1})"] = "T" + case[f"patch_icpp(1)%Y({i+1})"] = sol_L.Y[i] + case[f"patch_icpp(2)%Y({i+1})"] = sol_R.Y[i] + +if __name__ == "__main__": + print(json.dumps(case)) diff --git a/examples/1D_New_React/initial.png b/examples/1D_New_React/initial.png new file mode 100644 index 0000000000000000000000000000000000000000..351a1dc005ecda9a9feb280107292e761b788f9f GIT binary patch literal 49696 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zo^-{PU9ek{qE|Os|;OUokxiSXXy-iw)qwc3S>YbnV(4dD{!D5fUo_> zg(Y>q1T)HVA+sxH_WU@WmfW}Ro$r5JSz;8n6Jr7E8)wJ&FJtlBDjV4bu0fo*9Wo9G zvK}QSzG_{|~@rl>_=M#Ya97+hb8e>^XAUgB*{EpYDyIaeK+yb1SS~HuxbsWg6t^ol_ay`B)X`n|;t!SC@R?F(Bd$HPT+BU79Hk*3SW~L8KF; z?40u_D0Eh=>$kr+j*;!tV7lHT{jW$G?bKfITFEc{RiEeAGAP}WVSFajIKSp=Yi`o&UVPM#9^HN9Nq$z8$>3?e6FQ$#F}+VuE&^ z4-OXzcH{PT`~2N!-*5kpigo@Zp-}aLy?VN`6g{Ng{*(vy#Jdxh02L6fYz0oHNbeuz zyw#w)?byBhLvc4vqZ;6=m;mG5_F5m-A_SHYYMRAN`so#g38xzxai?rW_FcE$dDwW* z+;~H;bxMq7a$@3LB&IvpiJN}>m|stgDipi)qjTAJOiYk;c6NRXao=o+xAsCD_muzs zxYdqwuY0Uo7;NSNMC@>E_qh}7<{uaL5(*!ge@o64RakNc z7zCy9-=6DcO}O;=?+Wt?!Fy*^5gxZ-`#i*|2l}20aXAWQ#T9qt=u-Yh3|1E~aau7g z9~$)tnpKDy0AXMo>fDg58TLT5Jq{q+Uq#@T@iDN8 None: # Write the generated Fortran code to the m_thermochem.f90 file with the chosen precision common.file_write( os.path.join(modules_dir, "m_thermochem.f90"), - pyro.codegen.fortran90.gen_thermochem_code( + pyro.FortranCodeGenerator().generate( + "m_thermochem", self.get_cantera_solution(), - module_name="m_thermochem", - real_type=real_type + pyro.CodeGenerationOptions(scalar_type = real_type) ), True ) diff --git a/toolchain/pyproject.toml b/toolchain/pyproject.toml index 4af0412249..f1a9637c81 100644 --- a/toolchain/pyproject.toml +++ b/toolchain/pyproject.toml @@ -38,8 +38,8 @@ dependencies = [ "matplotlib", # Chemistry - "cantera==3.0.1", - "pyrometheus==1.0.2" + "cantera==3.1.0", + "pyrometheus@git+https://github.com/pyrometheus/pyrometheus.git@main" ] [tool.hatch.metadata] From 4833d7b40730be8b8dc0b3d71ef84884ee2ce07e Mon Sep 17 00:00:00 2001 From: Dimitrios Adam Date: Tue, 6 May 2025 14:44:58 -0400 Subject: [PATCH 2/6] Chemistry Bug Fixes --- examples/1D_Dilution_Flame/li.yaml | 239 ----------------------------- examples/1D_New_React/README.md | 14 -- examples/1D_New_React/case.py | 117 -------------- examples/1D_New_React/initial.png | Bin 49696 -> 0 bytes examples/1D_New_React/result.png | Bin 85051 -> 0 bytes examples/1D_New_React/viz.py | 80 ---------- 6 files changed, 450 deletions(-) delete mode 100644 examples/1D_Dilution_Flame/li.yaml delete mode 100644 examples/1D_New_React/README.md delete mode 100644 examples/1D_New_React/case.py delete mode 100644 examples/1D_New_React/initial.png delete mode 100644 examples/1D_New_React/result.png delete mode 100644 examples/1D_New_React/viz.py diff --git a/examples/1D_Dilution_Flame/li.yaml b/examples/1D_Dilution_Flame/li.yaml deleted file mode 100644 index 933c7e315a..0000000000 --- a/examples/1D_Dilution_Flame/li.yaml +++ /dev/null @@ -1,239 +0,0 @@ -description: |- - "" - -generator: cti2yaml -cantera-version: 3.1.0 -date: Thu, 10 Apr 2025 09:43:38 -0500 -input-files: [li.cti] - -units: {length: cm, quantity: mol, activation-energy: cal/mol} - -phases: -- name: gas - thermo: ideal-gas - elements: [H, O, N] - species: [H, H2, O, OH, H2O, N2, O2, HO2, H2O2] - kinetics: gas - reactions: all - transport: multicomponent - state: - T: 300.0 - P: 1.01325e+05 - -species: -- name: H - composition: {H: 1} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [2.5, 0.0, 0.0, 0.0, 0.0, 2.547163e+04, -0.4601176] - - [2.5, 0.0, 0.0, 0.0, 0.0, 2.547163e+04, -0.4601176] - transport: - model: gas - geometry: atom - diameter: 2.05 - well-depth: 145.0 - note: '120186' -- name: H2 - composition: {H: 2} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [3.298124, 8.249442e-04, -8.143015e-07, -9.475434e-11, 4.134872e-13, - -1012.521, -3.294094] - - [2.991423, 7.000644e-04, -5.633829e-08, -9.231578e-12, 1.582752e-15, - -835.034, -1.35511] - transport: - model: gas - geometry: linear - diameter: 2.92 - well-depth: 38.0 - polarizability: 0.79 - rotational-relaxation: 280.0 - note: '121286' -- name: O - composition: {O: 1} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [2.946429, -1.638166e-03, 2.421032e-06, -1.602843e-09, 3.890696e-13, - 2.914764e+04, 2.963995] - - [2.54206, -2.755062e-05, -3.102803e-09, 4.551067e-12, -4.368052e-16, - 2.92308e+04, 4.920308] - transport: - model: gas - geometry: atom - diameter: 2.75 - well-depth: 80.0 - note: '120186' -- name: OH - composition: {H: 1, O: 1} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 6000.0] - data: - - [4.12530561, -3.22544939e-03, 6.52764691e-06, -5.79853643e-09, 2.06237379e-12, - 3346.30913, -0.69043296] - - [2.86472886, 1.05650448e-03, -2.59082758e-07, 3.05218674e-11, -1.33195876e-15, - 3683.62875, 5.70164073] - transport: - model: gas - geometry: linear - diameter: 2.75 - well-depth: 80.0 - note: S9/01 -- name: H2O - composition: {H: 2, O: 1} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [3.386842, 3.474982e-03, -6.354696e-06, 6.968581e-09, -2.506588e-12, - -3.020811e+04, 2.590233] - - [2.672146, 3.056293e-03, -8.73026e-07, 1.200996e-10, -6.391618e-15, - -2.989921e+04, 6.862817] - transport: - model: gas - geometry: nonlinear - diameter: 2.605 - well-depth: 572.4 - dipole: 1.844 - rotational-relaxation: 4.0 - note: '20387' -- name: N2 - composition: {N: 2} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [3.298677, 1.40824e-03, -3.963222e-06, 5.641515e-09, -2.444855e-12, - -1020.9, 3.950372] - - [2.92664, 1.487977e-03, -5.684761e-07, 1.009704e-10, -6.753351e-15, - -922.7977, 5.980528] - transport: - model: gas - geometry: linear - diameter: 3.62 - well-depth: 97.53 - polarizability: 1.76 - rotational-relaxation: 4.0 - note: '121286' -- name: O2 - composition: {O: 2} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [3.212936, 1.127486e-03, -5.75615e-07, 1.313877e-09, -8.768554e-13, - -1005.249, 6.034738] - - [3.697578, 6.135197e-04, -1.258842e-07, 1.775281e-11, -1.136435e-15, - -1233.93, 3.189166] - transport: - model: gas - geometry: linear - diameter: 3.458 - well-depth: 107.4 - polarizability: 1.6 - rotational-relaxation: 3.8 - note: '121386' -- name: HO2 - composition: {H: 1, O: 2} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [4.30179801, -4.74912051e-03, 2.11582891e-05, -2.42763894e-08, 9.29225124e-12, - 294.80804, 3.71666245] - - [4.0172109, 2.23982013e-03, -6.3365815e-07, 1.1424637e-10, -1.07908535e-14, - 111.856713, 3.78510215] - transport: - model: gas - geometry: nonlinear - diameter: 3.458 - well-depth: 107.4 - rotational-relaxation: 1.0 - note: L5/89 -- name: H2O2 - composition: {H: 2, O: 2} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [3.388754, 6.569226e-03, -1.485013e-07, -4.625806e-09, 2.471515e-12, - -1.766315e+04, 6.785363] - - [4.573167, 4.336136e-03, -1.474689e-06, 2.348904e-10, -1.431654e-14, - -1.800696e+04, 0.501137] - transport: - model: gas - geometry: nonlinear - diameter: 3.458 - well-depth: 107.4 - rotational-relaxation: 3.8 - note: '120186' - -reactions: -- equation: H + O2 <=> O + OH # Reaction 1 - rate-constant: {A: 3.547e+15, b: -0.406, Ea: 1.6599e+04} -- equation: O + H2 <=> H + OH # Reaction 2 - rate-constant: {A: 5.08e+04, b: 2.67, Ea: 6290.0} -- equation: H2 + OH <=> H2O + H # Reaction 3 - rate-constant: {A: 2.16e+08, b: 1.51, Ea: 3430.0} -- equation: O + H2O <=> OH + OH # Reaction 4 - rate-constant: {A: 2.97e+06, b: 2.02, Ea: 1.34e+04} -- equation: H2 + M <=> H + H + M # Reaction 5 - type: three-body - rate-constant: {A: 4.577e+19, b: -1.4, Ea: 1.0438e+05} - efficiencies: {H2: 2.5, H2O: 12.0} -- equation: O + O + M <=> O2 + M # Reaction 6 - type: three-body - rate-constant: {A: 6.165e+15, b: -0.5, Ea: 0.0} - efficiencies: {H2: 2.5, H2O: 12.0} -- equation: O + H + M <=> OH + M # Reaction 7 - type: three-body - rate-constant: {A: 4.714e+18, b: -1.0, Ea: 0.0} - efficiencies: {H2: 2.5, H2O: 12.0} -- equation: H + OH + M <=> H2O + M # Reaction 8 - type: three-body - rate-constant: {A: 3.8e+22, b: -2.0, Ea: 0.0} - efficiencies: {H2: 2.5, H2O: 12.0} -- equation: H + O2 (+ M) <=> HO2 (+ M) # Reaction 9 - type: falloff - low-P-rate-constant: {A: 6.366e+20, b: -1.72, Ea: 524.8} - high-P-rate-constant: {A: 1.475e+12, b: 0.6, Ea: 0.0} - Troe: {A: 0.8, T3: 1.0e-30, T1: 1.0e+30} - efficiencies: {H2: 2.0, H2O: 11.0, O2: 0.78} -- equation: HO2 + H <=> H2 + O2 # Reaction 10 - rate-constant: {A: 1.66e+13, b: 0.0, Ea: 823.0} -- equation: HO2 + H <=> OH + OH # Reaction 11 - rate-constant: {A: 7.079e+13, b: 0.0, Ea: 295.0} -- equation: HO2 + O <=> O2 + OH # Reaction 12 - rate-constant: {A: 3.25e+13, b: 0.0, Ea: 0.0} -- equation: HO2 + OH <=> H2O + O2 # Reaction 13 - rate-constant: {A: 2.89e+13, b: 0.0, Ea: -497.0} -- equation: HO2 + HO2 <=> H2O2 + O2 # Reaction 14 - rate-constant: {A: 4.2e+14, b: 0.0, Ea: 1.1982e+04} - duplicate: true -- equation: HO2 + HO2 <=> H2O2 + O2 # Reaction 15 - rate-constant: {A: 1.3e+11, b: 0.0, Ea: -1629.3} - duplicate: true -- equation: H2O2 (+ M) <=> OH + OH (+ M) # Reaction 16 - type: falloff - low-P-rate-constant: {A: 1.202e+17, b: 0.0, Ea: 4.55e+04} - high-P-rate-constant: {A: 2.951e+14, b: 0.0, Ea: 4.843e+04} - Troe: {A: 0.5, T3: 1.0e-30, T1: 1.0e+30} - efficiencies: {H2: 2.5, H2O: 12.0} -- equation: H2O2 + H <=> H2O + OH # Reaction 17 - rate-constant: {A: 2.41e+13, b: 0.0, Ea: 3970.0} -- equation: H2O2 + H <=> HO2 + H2 # Reaction 18 - rate-constant: {A: 4.82e+13, b: 0.0, Ea: 7950.0} -- equation: H2O2 + O <=> OH + HO2 # Reaction 19 - rate-constant: {A: 9.55e+06, b: 2.0, Ea: 3970.0} -- equation: H2O2 + OH <=> HO2 + H2O # Reaction 20 - rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} - duplicate: true -- equation: H2O2 + OH <=> HO2 + H2O # Reaction 21 - rate-constant: {A: 5.8e+14, b: 0.0, Ea: 9557.0} - duplicate: true diff --git a/examples/1D_New_React/README.md b/examples/1D_New_React/README.md deleted file mode 100644 index fce3dadabc..0000000000 --- a/examples/1D_New_React/README.md +++ /dev/null @@ -1,14 +0,0 @@ -# 1D Multi-Component Reactive Shock Tube - -References: -> P. J. Martínez Ferrer, R. Buttay, G. Lehnasch, and A. Mura, “A detailed verification procedure for compressible reactive multicomponent Navier–Stokes solvers”, Comput. & Fluids, vol. 89, pp. 88–110, Jan. 2014. Accessed: Oct. 13, 2024. [Online]. Available: https://doi.org/10.1016/j.compfluid.2013.10.014 - -> H. Chen, C. Si, Y. Wu, H. Hu, and Y. Zhu, “Numerical investigation of the effect of equivalence ratio on the propagation characteristics and performance of rotating detonation engine”, Int. J. Hydrogen Energy, Mar. 2023. Accessed: Oct. 13, 2024. [Online]. Available: https://doi.org/10.1016/j.ijhydene.2023.03.190 - -## Initial Condition - - - -## Results - - diff --git a/examples/1D_New_React/case.py b/examples/1D_New_React/case.py deleted file mode 100644 index ffff9a46e6..0000000000 --- a/examples/1D_New_React/case.py +++ /dev/null @@ -1,117 +0,0 @@ -#!/usr/bin/env python3 -# References: -# + https://doi.org/10.1016/j.ijhydene.2023.03.190: Verification of numerical method -# + https://doi.org/10.1016/j.compfluid.2013.10.014: 4.7. Multi-species reactive shock tube - -import json, argparse -import cantera as ct - -parser = argparse.ArgumentParser(prog="1D_reactive_shocktube", formatter_class=argparse.ArgumentDefaultsHelpFormatter) - -parser.add_argument( - "--mfc", - type=json.loads, - default="{}", - metavar="DICT", - help="MFC's toolchain's internal state.", -) -parser.add_argument( - "--no-chem", - dest="chemistry", - default=True, - action="store_false", - help="Disable chemistry.", -) -parser.add_argument("--scale", type=float, default=1, help="Scale.") - -args = parser.parse_args() - -ctfile = "h2o2.yaml" -sol_L = ct.Solution(ctfile) -sol_L.DPX = 0.4214,193138.63 , "H2:2,O2:1,AR:7" - -sol_R = ct.Solution(ctfile) -sol_R.DPX = 0.085, 6670, "H2:2,O2:1,AR:7" - -u_l = 0 -u_r = 0 - -L = 0.12 -Nx = 1200 * args.scale -dx = L / Nx -dt = dx / 1600 * 0.02 -Tend = 100e-6 - -NT = int(Tend / dt) -SAVE_COUNT = 100 -NS = NT // SAVE_COUNT - -case = { - # Logistics - "run_time_info": "T", - # Computational Domain Parameters - "x_domain%beg": 0, - "x_domain%end": L, - "m": Nx, - "n": 0, - "p": 0, - "dt": float(dt), - "t_step_start": 0, - "t_step_stop": NT, - "t_step_save": 150, - "t_step_print": NS, - "parallel_io": "F" if args.mfc.get("mpi", True) else "F", - # Simulation Algorithm Parameters - "model_eqns": 2, - "num_fluids": 1, - "num_patches": 2, - "mpp_lim": "F", - "mixture_err": "F", - "time_stepper": 3, - "weno_order": 5, - "weno_eps": 1e-16, - "weno_avg": "F", - "mapped_weno": "T", - "mp_weno": "T", - "riemann_solver": 2, - "wave_speeds": 1, - "avg_state": 2, - "bc_x%beg": -2, - "bc_x%end": -3, - # Chemistry - "chemistry": "T" if not args.chemistry else "T", - "chem_params%diffusion": "F", - "chem_params%reactions": "T", - "cantera_file": ctfile, - # Formatted Database Files Structure Parameters - "format": 1, - "precision": 2, - "prim_vars_wrt": "T", - "chem_wrt_T": "T", - "patch_icpp(1)%geometry": 1, - "patch_icpp(1)%x_centroid": L / 40, - "patch_icpp(1)%length_x": L / 20, - "patch_icpp(1)%vel(1)": u_l, - "patch_icpp(1)%pres": 6.3*10**5, - "patch_icpp(1)%alpha(1)": 1, - "patch_icpp(1)%alpha_rho(1)": 0.77, - "patch_icpp(2)%geometry": 1, - "patch_icpp(2)%x_centroid": 21*L/40, - "patch_icpp(2)%length_x": 19*L/20, - "patch_icpp(2)%vel(1)": 0, - "patch_icpp(2)%pres": sol_R.P, - "patch_icpp(2)%alpha(1)": 1, - "patch_icpp(2)%alpha_rho(1)": sol_R.density, - # Fluids Physical Parameters - "fluid_pp(1)%gamma": 1.0e00 / (4.4e00 - 1.0e00), - "fluid_pp(1)%pi_inf": 0, -} - -if args.chemistry: - for i in range(len(sol_L.Y)): - case[f"chem_wrt_Y({i + 1})"] = "T" - case[f"patch_icpp(1)%Y({i+1})"] = sol_L.Y[i] - case[f"patch_icpp(2)%Y({i+1})"] = sol_R.Y[i] - -if __name__ == "__main__": - print(json.dumps(case)) diff --git a/examples/1D_New_React/initial.png b/examples/1D_New_React/initial.png deleted file mode 100644 index 351a1dc005ecda9a9feb280107292e761b788f9f..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 49696 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zo^-{PU9ek{qE|Os|;OUokxiSXXy-iw)qwc3S>YbnV(4dD{!D5fUo_> zg(Y>q1T)HVA+sxH_WU@WmfW}Ro$r5JSz;8n6Jr7E8)wJ&FJtlBDjV4bu0fo*9Wo9G zvK}QSzG_{|~@rl>_=M#Ya97+hb8e>^XAUgB*{EpYDyIaeK+yb1SS~HuxbsWg6t^ol_ay`B)X`n|;t!SC@R?F(Bd$HPT+BU79Hk*3SW~L8KF; z?40u_D0Eh=>$kr+j*;!tV7lHT{jW$G?bKfITFEc{RiEeAGAP}WVSFajIKSp=Yi`o&UVPM#9^HN9Nq$z8$>3?e6FQ$#F}+VuE&^ z4-OXzcH{PT`~2N!-*5kpigo@Zp-}aLy?VN`6g{Ng{*(vy#Jdxh02L6fYz0oHNbeuz zyw#w)?byBhLvc4vqZ;6=m;mG5_F5m-A_SHYYMRAN`so#g38xzxai?rW_FcE$dDwW* z+;~H;bxMq7a$@3LB&IvpiJN}>m|stgDipi)qjTAJOiYk;c6NRXao=o+xAsCD_muzs zxYdqwuY0Uo7;NSNMC@>E_qh}7<{uaL5(*!ge@o64RakNc z7zCy9-=6DcO}O;=?+Wt?!Fy*^5gxZ-`#i*|2l}20aXAWQ#T9qt=u-Yh3|1E~aau7g z9~$)tnpKDy0AXMo>fDg58TLT5Jq{q+Uq#@T@iDN8 Date: Tue, 6 May 2025 14:53:30 -0400 Subject: [PATCH 3/6] Format --- src/pre_process/m_mpi_proxy.fpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/pre_process/m_mpi_proxy.fpp b/src/pre_process/m_mpi_proxy.fpp index e77f0cba5a..3aba6f6cd5 100644 --- a/src/pre_process/m_mpi_proxy.fpp +++ b/src/pre_process/m_mpi_proxy.fpp @@ -127,7 +127,7 @@ contains #:endfor call MPI_BCAST(patch_icpp(i)%model_spc, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) - + if (chemistry) then call MPI_BCAST(patch_icpp(i)%Y, size(patch_icpp(i)%Y), mpi_p, 0, MPI_COMM_WORLD, ierr) end if From 652d0fa0dff8af003384146270c44ada9686998f Mon Sep 17 00:00:00 2001 From: Dimitrios Adam Date: Thu, 8 May 2025 13:03:23 -0400 Subject: [PATCH 4/6] Testing-Changes-In-CodeGenerator-For-Pyrometheus --- toolchain/pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/toolchain/pyproject.toml b/toolchain/pyproject.toml index f1a9637c81..da88e94f61 100644 --- a/toolchain/pyproject.toml +++ b/toolchain/pyproject.toml @@ -39,7 +39,7 @@ dependencies = [ # Chemistry "cantera==3.1.0", - "pyrometheus@git+https://github.com/pyrometheus/pyrometheus.git@main" + "pyrometheus@git+https://github.com/DimAdam-01/pyrometheus.git@main" ] [tool.hatch.metadata] From cc20ee92b01195ce0334f04144acb76f241517e5 Mon Sep 17 00:00:00 2001 From: Dimitrios Adam Date: Thu, 8 May 2025 18:38:27 -0400 Subject: [PATCH 5/6] Extend Frontier Run Time --- .github/workflows/frontier/submit.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/frontier/submit.sh b/.github/workflows/frontier/submit.sh index 98ce9c4231..74ccc6b198 100644 --- a/.github/workflows/frontier/submit.sh +++ b/.github/workflows/frontier/submit.sh @@ -21,7 +21,7 @@ sbatch < Date: Fri, 9 May 2025 13:09:52 -0400 Subject: [PATCH 6/6] Discard changes to .github/workflows/frontier/submit.sh --- .github/workflows/frontier/submit.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/frontier/submit.sh b/.github/workflows/frontier/submit.sh index 74ccc6b198..98ce9c4231 100644 --- a/.github/workflows/frontier/submit.sh +++ b/.github/workflows/frontier/submit.sh @@ -21,7 +21,7 @@ sbatch <