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MFC
Exascale flow solver
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MFC
Exascale flow solver
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Multi-species chemistry interface for thermodynamic properties, reaction rates, and transport coefficients. More...
Functions/Subroutines | |
| subroutine | compute_viscosity_and_inversion (t_l, ys_l, t_r, ys_r, re_l, re_r) |
| Compute mixture viscosities for left and right states and invert them for use as reciprocal Reynolds numbers. | |
| subroutine | s_compute_q_t_sf (q_t_sf, q_cons_vf, bounds) |
| Initialize the temperature field from conservative variables by inverting the energy equation. | |
| subroutine | s_compute_t_from_primitives (q_t_sf, q_prim_vf, bounds) |
| Compute the temperature field from primitive variables using the ideal gas law and mixture molecular weight. | |
| subroutine | s_compute_chemistry_reaction_flux (rhs_vf, q_cons_qp, q_t_sf, q_prim_qp, bounds) |
| Add chemical reaction source terms to the species transport RHS using net production rates. | |
| subroutine | s_chemistry_reaction_substep (q_cons_vf, q_t_sf, dtime, bounds) |
| Operator-split integration of the reaction source with an alpha-QSS (Mott quasi-steady-state) reactor. Called after the flow update: each cell's constant-(rho, e) reactor is advanced over dtime with chem_paramsreaction_substeps predictor-corrector sub-steps – or, when adap_substeps = T, an adaptive count nsub clamped to [reaction_substeps, reaction_substeps_max] and sized once per rank from the rank's stiffest cell – updating the species partial densities and temperature in place. Mixture density, momentum, and total energy are unchanged (reactions convert chemical to thermal energy at fixed internal energy). The alpha-QSS update treats each species' destruction as a pseudo-first-order loss, so it is stable for stiff ignition where an explicit source would overshoot and diverge, and relaxes to the correct chemical equilibrium rather than over-heating. Reaction is split from the flow update at first order (Lie-Trotter), and each sub-step renormalizes the mass fractions to sum to one (which does not strictly conserve elemental composition). | |
| subroutine | s_compute_chemistry_diffusion_flux (idir, q_prim_qp, flux_src_vf, irx, iry, irz, q_t_sf) |
| Compute species mass diffusion fluxes at cell interfaces using mixture-averaged diffusivities. | |
Variables | |
| type(int_bounds_info) | isc1 |
| type(int_bounds_info) | isc2 |
| type(int_bounds_info) | isc3 |
| integer, dimension(3) | offsets |
Multi-species chemistry interface for thermodynamic properties, reaction rates, and transport coefficients.
| subroutine m_chemistry::compute_viscosity_and_inversion | ( | real(wp), intent(inout) | t_l, |
| real(wp), dimension(num_species), intent(inout) | ys_l, | ||
| real(wp), intent(inout) | t_r, | ||
| real(wp), dimension(num_species), intent(inout) | ys_r, | ||
| real(wp), intent(inout) | re_l, | ||
| real(wp), intent(inout) | re_r ) |
Compute mixture viscosities for left and right states and invert them for use as reciprocal Reynolds numbers.
Definition at line 375 of file m_chemistry.fpp.f90.
| subroutine m_chemistry::s_chemistry_reaction_substep | ( | type(scalar_field), dimension(sys_size), intent(inout) | q_cons_vf, |
| type(scalar_field), intent(inout) | q_t_sf, | ||
| real(wp), intent(in) | dtime, | ||
| type(int_bounds_info), dimension(1:3), intent(in) | bounds ) |
Operator-split integration of the reaction source with an alpha-QSS (Mott quasi-steady-state) reactor. Called after the flow update: each cell's constant-(rho, e) reactor is advanced over dtime with chem_paramsreaction_substeps predictor-corrector sub-steps – or, when adap_substeps = T, an adaptive count nsub clamped to [reaction_substeps, reaction_substeps_max] and sized once per rank from the rank's stiffest cell – updating the species partial densities and temperature in place. Mixture density, momentum, and total energy are unchanged (reactions convert chemical to thermal energy at fixed internal energy). The alpha-QSS update treats each species' destruction as a pseudo-first-order loss, so it is stable for stiff ignition where an explicit source would overshoot and diverge, and relaxes to the correct chemical equilibrium rather than over-heating. Reaction is split from the flow update at first order (Lie-Trotter), and each sub-step renormalizes the mass fractions to sum to one (which does not strictly conserve elemental composition).
Definition at line 589 of file m_chemistry.fpp.f90.
| subroutine m_chemistry::s_compute_chemistry_diffusion_flux | ( | integer, intent(in) | idir, |
| type(scalar_field), dimension(sys_size), intent(in) | q_prim_qp, | ||
| type(scalar_field), dimension(sys_size), intent(inout) | flux_src_vf, | ||
| type(int_bounds_info), intent(in) | irx, | ||
| type(int_bounds_info), intent(in) | iry, | ||
| type(int_bounds_info), intent(in) | irz, | ||
| type(scalar_field), intent(in) | q_t_sf ) |
Compute species mass diffusion fluxes at cell interfaces using mixture-averaged diffusivities.
Definition at line 913 of file m_chemistry.fpp.f90.
| subroutine m_chemistry::s_compute_chemistry_reaction_flux | ( | type(scalar_field), dimension(sys_size), intent(inout) | rhs_vf, |
| type(scalar_field), dimension(sys_size), intent(inout) | q_cons_qp, | ||
| type(scalar_field), intent(inout) | q_t_sf, | ||
| type(scalar_field), dimension(sys_size), intent(inout) | q_prim_qp, | ||
| type(int_bounds_info), dimension(1:3), intent(in) | bounds ) |
Add chemical reaction source terms to the species transport RHS using net production rates.
Definition at line 486 of file m_chemistry.fpp.f90.
| subroutine m_chemistry::s_compute_q_t_sf | ( | type(scalar_field), intent(inout) | q_t_sf, |
| type(scalar_field), dimension(sys_size), intent(in) | q_cons_vf, | ||
| type(int_bounds_info), dimension(1:3), intent(in) | bounds ) |
Initialize the temperature field from conservative variables by inverting the energy equation.
Definition at line 425 of file m_chemistry.fpp.f90.
| subroutine m_chemistry::s_compute_t_from_primitives | ( | type(scalar_field), intent(inout) | q_t_sf, |
| type(scalar_field), dimension(sys_size), intent(in) | q_prim_vf, | ||
| type(int_bounds_info), dimension(1:3), intent(in) | bounds ) |
Compute the temperature field from primitive variables using the ideal gas law and mixture molecular weight.
Definition at line 461 of file m_chemistry.fpp.f90.
| type(int_bounds_info) m_chemistry::isc1 |
Definition at line 347 of file m_chemistry.fpp.f90.
| type(int_bounds_info) m_chemistry::isc2 |
Definition at line 347 of file m_chemistry.fpp.f90.
| type(int_bounds_info) m_chemistry::isc3 |
Definition at line 347 of file m_chemistry.fpp.f90.
| integer, dimension(3) m_chemistry::offsets |
Definition at line 359 of file m_chemistry.fpp.f90.