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Refactoring and Deallocation
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‎examples/1D_MultiComponent_Diffusion/case.py‎

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#!/usr/bin/env python3
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# References:
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# + DOI: 10.2514/6.2020-1751: IV.B. Multi-component diffusion
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import json
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import argparse
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import math
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import cantera as ct
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parser = argparse.ArgumentParser(
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prog="1D_MultiComponent_Diffusion",
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formatter_class=argparse.ArgumentDefaultsHelpFormatter)
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parser.add_argument("--mfc", type=json.loads, default='{}', metavar="DICT",
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help="MFC's toolchain's internal state.")
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parser.add_argument("--no-chem", dest='chemistry', default=True, action="store_false",
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help="Disable chemistry.")
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args = parser.parse_args()
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ctfile = 'grigri.yaml'
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L = 0.05
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Nx = 100
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dx = L / Nx
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dt = 0.3e-6
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Tend = 0.05
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NT = int(Tend / dt)
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SAVE_COUNT = 2000
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NS = 2000
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case = {
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'run_time_info' : 'T',
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'x_domain%beg' : 0,
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'x_domain%end' : +L,
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'm' : Nx,
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'n' : 0,
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'p' : 0,
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'dt' : float(dt),
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't_step_start' : 0,
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't_step_stop' : NT,
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't_step_save' : NS,
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't_step_print' : NS,
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'parallel_io' : 'F',
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'model_eqns' : 2,
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'num_fluids' : 1,
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'num_patches' : 1,
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'mpp_lim' : 'F',
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'mixture_err' : 'F',
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'time_stepper' : 3,
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'weno_order' : 5,
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'weno_eps' : 1E-16,
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'weno_avg' : 'F',
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'mapped_weno' : 'T',
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'mp_weno' : 'T',
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'riemann_solver' : 2,
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'wave_speeds' : 2,
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'avg_state' : 1,
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'bc_x%beg' :-1,
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'bc_x%end' :-1,
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'chemistry' : 'T' if not args.chemistry else 'T',
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'chem_params%diffusion' : 'T',
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'chem_params%reactions' : 'F',
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'format' : 1,
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'precision' : 2,
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'prim_vars_wrt' : 'T',
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'patch_icpp(1)%geometry' : 1,
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'patch_icpp(1)%x_centroid' : L/2,
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'patch_icpp(1)%length_x' : L,
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'patch_icpp(1)%vel(1)' : '0',
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'patch_icpp(1)%pres' : 1.01325e5,
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'patch_icpp(1)%alpha(1)' : 1,
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'patch_icpp(1)%Y(1)' : '(0.195-0.142)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.142',
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'patch_icpp(1)%Y(2)' : '(0.0-0.1)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.1',
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'patch_icpp(1)%Y(3)' : '(0.214-0.0)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.0',
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'patch_icpp(1)%Y(4)' : '(0.591-0.758)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.758',
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'patch_icpp(1)%alpha_rho(1)' : '1.01325d0*10.0d0**(5.0d0)/(((320.0d0-1350.0d0)*(1.0d0-0.50d0*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+1350.0d0)*8.3144626d0*1000.0d0*( ((0.195d0-0.142d0)*(1.0d0-0.5d0*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.142d0)/31.998d0 +((0.0-0.1)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.1)/18.01508d0+ ((0.214-0.0)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.0)/16.04256 + ((0.591-0.758)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.758)/28.0134))',
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'fluid_pp(1)%gamma' : 1.0E+00/(1.9326E+00-1.0E+00),
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'fluid_pp(1)%pi_inf' : 0,
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'cantera_file' : ctfile,
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}
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if args.chemistry:
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for i in range(4):
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case[f'chem_wrt_Y({i + 1})'] = 'T'
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if __name__ == '__main__':
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print(json.dumps(case))

‎examples/1D_MultiComponent_Diffusion/grigri.yaml‎

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description: |-
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GRI-Mech Version 3.0 7/30/99 CHEMKIN-II format
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See README30 file at anonymous FTP site unix.sri.com, directory gri;
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WorldWideWeb home page http://www.me.berkeley.edu/gri_mech/ or
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through http://www.gri.org , under 'Basic Research',
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for additional information, contacts, and disclaimer
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Updated webpage at http://combustion.berkeley.edu/gri-mech/version30/text30.html
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generator: ck2yaml
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input-files: [gri30.inp, gri30_thermo.dat, gri30_tran.dat]
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cantera-version: 2.5.0
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date: Wed, 11 Dec 2019 16:59:02 -0500
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units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol}
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phases:
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- name: gri30
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thermo: ideal-gas
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elements: [O, H, C, N]
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species: [O2, H2O, CH4, N2]
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kinetics: gas
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transport: mixture-averaged
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state: {T: 300.0, P: 1 atm}
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species:
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- name: O2
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composition: {O: 2}
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thermo:
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model: NASA7
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temperature-ranges: [200.0, 1000.0, 3500.0]
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data:
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- [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12,
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-1063.94356, 3.65767573]
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- [3.28253784, 1.48308754e-03, -7.57966669e-07, 2.09470555e-10, -2.16717794e-14,
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-1088.45772, 5.45323129]
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note: TPIS89
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transport:
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model: gas
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geometry: linear
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well-depth: 107.4
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diameter: 3.458
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polarizability: 1.6
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rotational-relaxation: 3.8
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- name: H2O
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composition: {H: 2, O: 1}
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thermo:
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model: NASA7
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temperature-ranges: [200.0, 1000.0, 3500.0]
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data:
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- [4.19864056, -2.0364341e-03, 6.52040211e-06, -5.48797062e-09, 1.77197817e-12,
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-3.02937267e+04, -0.849032208]
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- [3.03399249, 2.17691804e-03, -1.64072518e-07, -9.7041987e-11, 1.68200992e-14,
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-3.00042971e+04, 4.9667701]
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note: L8/89
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transport:
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model: gas
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geometry: nonlinear
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well-depth: 572.4
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diameter: 2.605
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dipole: 1.844
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rotational-relaxation: 4.0
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- name: CH4
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composition: {C: 1, H: 4}
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thermo:
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model: NASA7
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temperature-ranges: [200.0, 1000.0, 3500.0]
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data:
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- [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11,
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-1.02466476e+04, -4.64130376]
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- [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13,
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-9468.34459, 18.437318]
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note: L8/88
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transport:
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model: gas
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geometry: nonlinear
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well-depth: 141.4
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diameter: 3.746
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polarizability: 2.6
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rotational-relaxation: 13.0
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- name: N2
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composition: {N: 2}
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thermo:
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model: NASA7
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temperature-ranges: [300.0, 1000.0, 5000.0]
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data:
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- [3.298677, 1.4082404e-03, -3.963222e-06, 5.641515e-09, -2.444854e-12,
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-1020.8999, 3.950372]
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- [2.92664, 1.4879768e-03, -5.68476e-07, 1.0097038e-10, -6.753351e-15,
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-922.7977, 5.980528]
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note: '121286'
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transport:
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model: gas
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geometry: linear
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well-depth: 97.53
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diameter: 3.621
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polarizability: 1.76
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rotational-relaxation: 4.0
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reactions:
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- equation: CH4 <=> CH4 # Reaction 1
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rate-constant: {A: 1.927e+13, b: -0.32, Ea: 0.0}
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- equation: N2 <=> N2 # Reaction 2
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rate-constant: {A: 1.927e+13, b: -0.32, Ea: 0.0}
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- equation: H2O <=> H2O # Reaction 3
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rate-constant: {A: 1.927e+13, b: -0.32, Ea: 0.0}
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- equation: O2 <=> O2 # Reaction 4
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rate-constant: {A: 1.927e+13, b: -0.32, Ea: 0.0}

‎src/common/m_chemistry.fpp‎

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@@ -12,7 +12,8 @@ module m_chemistry
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num_species, molecular_weights, get_temperature, get_net_production_rates, &
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get_mole_fractions, get_species_binary_mass_diffusivities, &
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get_species_mass_diffusivities_mixavg, gas_constant, get_mixture_molecular_weight, &
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get_mixture_energy_mass, get_mixture_thermal_conductivity_mixavg, get_species_enthalpies_rt
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get_mixture_energy_mass, get_mixture_thermal_conductivity_mixavg, get_species_enthalpies_rt, &
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get_mixture_viscosity_mixavg
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1718
use m_global_parameters
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2526
!$acc declare create(offsets)
2627
contains
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subroutine compute_viscosity_and_inversion(T_L, Ys_L, T_R, Ys_R, Re_L, Re_R)
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real(wp), intent(inout) :: T_L, T_R, Re_L, Re_R
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real(wp), dimension(num_species), intent(inout) :: Ys_R, Ys_L
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call get_mixture_viscosity_mixavg(T_L, Ys_L, Re_L)
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call get_mixture_viscosity_mixavg(T_R, Ys_R, Re_R)
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Re_L = 1.0_wp/Re_L
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Re_R = 1.0_wp/Re_R
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end subroutine compute_viscosity_and_inversion
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subroutine s_compute_q_T_sf(q_T_sf, q_cons_vf, bounds)
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! Initialize the temperature field at the start of the simulation to

‎src/simulation/m_rhs.fpp‎

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19841984
end do
19851985
end if
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1987+
if (chem_params%diffusion .and. .not. viscous)
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@:DEALLOCATE(flux_src_n(i)%vf(E_idx)%sf)
1989+
end if
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19871991
if (riemann_solver == 1 .or. riemann_solver == 4) then
19881992
do l = adv_idx%beg + 1, adv_idx%end
19891993
@:DEALLOCATE(flux_src_n(i)%vf(l)%sf)

‎src/simulation/m_riemann_solvers.fpp‎

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gas_constant, get_mixture_molecular_weight, &
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get_mixture_specific_heat_cv_mass, get_mixture_energy_mass, &
4949
get_species_specific_heats_r, get_species_enthalpies_rt, &
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get_mixture_specific_heat_cp_mass, get_mixture_viscosity_mixavg
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get_mixture_specific_heat_cp_mass
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5252
implicit none
5353

@@ -677,10 +677,7 @@ contains
677677

678678
if (viscous) then
679679
if (chemistry) then
680-
call get_mixture_viscosity_mixavg(T_L, Ys_L, Re_L(1))
681-
call get_mixture_viscosity_mixavg(T_R, Ys_R, Re_R(1))
682-
Re_L(1) = 1.0_wp/Re_L(1)
683-
Re_R(1) = 1.0_wp/Re_R(1)
680+
call compute_viscosity_and_inversion(T_L, Ys_L, T_R, Ys_R, Re_L(1), Re_R(1))
684681
end if
685682
!$acc loop seq
686683
do i = 1, 2
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26922689
26932690
if (viscous) then
26942691
if (chemistry) then
2695-
call get_mixture_viscosity_mixavg(T_L, Ys_L, Re_L(1))
2696-
call get_mixture_viscosity_mixavg(T_R, Ys_R, Re_R(1))
2697-
Re_L(1) = 1.0_wp/Re_L(1)
2698-
Re_R(1) = 1.0_wp/Re_R(1)
2692+
call compute_viscosity_and_inversion(T_L, Ys_L, T_R, Ys_R, Re_L(1), Re_R(1))
26992693
end if
27002694
!$acc loop seq
27012695
do i = 1, 2

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