particles_chemistry
Module
Description
$Id: Particles_chemistry.f90 21950 2014-07-08 08:53:00Z jonas.kruger $
MODULE_DOC: This module implements reactive particles.
** AUTOMATIC CPARAM.INC GENERATION ************************
Declare (for generation of cparam.inc) the number of f array variables and auxiliary variables added by this module
CPARAM logical, parameter :: lparticles_chemistry=.true. MPAUX CONTRIBUTION 1
The assumptions and equations implemented in this routine are deduced partially from following papers: 8th US Combustion Meeting - Paper # 070CO-0312 Transient simulations of char gasification by Nils Erland L. Haugen Reginald E. Mitchell Matt Tilghman
Quick access
- Variables:
a_p,a_p_first,aac,ac,adsorbed_species_enthalpy,adsorbed_species_entropy,allocate_variable_pencils,b_k,calc_a_p,calc_cg,calc_conversion,calc_cs,calc_effectiveness_factor,calc_enthalpy_of_reaction,calc_entropy_of_reaction,calc_k_k,calc_mod_surf_area,calc_ndot_mdot_r_j_hat,calc_q_reac,calc_r_c_hat,calc_rho_p,calc_rr_hat,calc_st,cg,chemplaceholder,conversion,count_species,count_species_type,create_arh_param,cs,delta_rho_surface,dependent_reactant,diffusivity,dngas,effectiveness_factor,effectiveness_factor_old,effectiveness_factor_reaction,effectiveness_factor_species,effectiveness_factor_timeaver,element,entropy_k,er_k,eta_int,f_rpm,find_sh_counter,first_pchem,flags,flip_and_parse,gas_constant,get_conversion,get_mod_surf_area,get_nusselt,get_q_reac,get_r_c_hat,get_r_j_hat,get_reverse_k_k,get_rr_hat,get_st,heating_k,idiag_shchm,imuadsco,imuadsh,imuadso,imuadso2,imuadsoh,imufree,initial_density,inuch,inuch2,inuch3,inuch4,inuco,inuco2,inuh2,inuh2o,inuhco,inuo2,iter,jmap,k_k,lbaum_and_street,lheat_per_pencil,lpchem_debug,lpreactions,lreactive_heating,lsurface_nopores,lthiele,mass_loss,mdot_ck,mol_mass_carbon,molar_mass,mu_prime,n_adsorbed_species,n_max_elements,n_reactions,n_species,n_surface_reactants,n_surface_reactions,n_surface_species,ndot,ndot_total,np,nr,ns,nu_prime,omega_pg_dbl,parse,part,part_power,particle_temperature,placeholder,pre_energy,print_debug_info,products,q_reac,r_c_hat,r_j_hat,rck,rck_max,reactants,reaction_direction,reaction_enhancement,reaction_order,read_mechanics_file,register_dep_pchem,register_indep_pchem,register_unit_system,remove_save_powers,remove_save_t_k,reverse_reactions_present,rho_p,rho_p_first,rr_hat,rr_method,set_rr,sgc_init,sigma_k,species,species_name,st,startup_quench,startup_time,structural_parameter,surface_species_enthalpy,surface_species_entropy,t_k,thiele,tortuosity,total_carbon_sites,tp_pencil,writeformat,x_s_total- Routines:
calc_ads_enthalpy(),calc_ads_entropy(),calc_diagnostics_particles_chem(),calc_get_mod_surf_area(),calc_pchemistry_pencils(),calc_pencils_par_chem(),calc_surf_enthalpy(),calc_surf_entropy(),cleanup_chemistry_pencils(),count_max_elements(),count_reactions(),create_ad_sol_lists(),create_dependency(),create_dngas(),create_occupancy(),create_stoc(),find_species(),get_ac(),get_adsorbed_chemistry(),get_mass_chemistry(),get_part(),get_pchem_info(),get_radius_chemistry(),get_reactants(),get_surface_chemistry(),get_temperature_chemistry(),particles_chemistry_clean_up(),pencil_criteria_par_chem(),read_particles_chem_init_pars(),read_particles_chem_run_pars(),register_particles_chem(),rprint_particles_chem(),sort_compounds(),write_particles_chem_init_pars(),write_particles_chem_run_pars()
Needed modules
cdata: $Id$general(keep_compiler_quiet()): $Id$messages: $Id$particles_cdata: $Id$particles_mpicomm: $Id$particles_sub: $Id$equationofstate: $Id$chemistry: $Id$sharedvariables(put_shared_variable()): $Id$
Variables
- particles_chemistry/a_p (*) [real,private/allocatable]
- particles_chemistry/a_p_first [real,private]
- particles_chemistry/aac (*) [real,allocatable/public]
- particles_chemistry/ac (*) [real,allocatable/public]
- particles_chemistry/adsorbed_species_enthalpy (*,*) [real,private/allocatable]
- particles_chemistry/adsorbed_species_entropy (*,*) [real,private/allocatable]
- particles_chemistry/allocate_variable_pencils [private]
- particles_chemistry/b_k (*) [real,private/allocatable]
- particles_chemistry/calc_a_p [private]
- particles_chemistry/calc_cg [private]
- particles_chemistry/calc_conversion [private]
- particles_chemistry/calc_cs [private]
- particles_chemistry/calc_effectiveness_factor [private]
- particles_chemistry/calc_enthalpy_of_reaction [private]
- particles_chemistry/calc_entropy_of_reaction [private]
- particles_chemistry/calc_k_k [private]
- particles_chemistry/calc_ndot_mdot_r_j_hat [private]
- particles_chemistry/calc_pencil_rep_nu [private]
- particles_chemistry/calc_q_reac [private]
- particles_chemistry/calc_r_c_hat [private]
- particles_chemistry/calc_rho_p [private]
- particles_chemistry/calc_rr_hat [private]
- particles_chemistry/calc_st [private]
- particles_chemistry/cg (*) [real,private/allocatable]
- particles_chemistry/chemplaceholder [real,private/optional/default=0.0]
- particles_chemistry/conversion (*) [real,private/allocatable]
- particles_chemistry/count_species [private]
- particles_chemistry/count_species_type [private]
- particles_chemistry/create_arh_param [private]
- particles_chemistry/cs (*,*) [real,private/allocatable]
- particles_chemistry/delta_rho_surface [real,private/optional/default=0.0]
- particles_chemistry/dependent_reactant (*) [integer,allocatable/public]
- particles_chemistry/diffusivity [real,private/optional/default=0.0]
- particles_chemistry/dngas (*) [real,private/allocatable]
- particles_chemistry/effectiveness_factor (*) [real,private/allocatable]
- particles_chemistry/effectiveness_factor_old (*) [real,private/allocatable]
- particles_chemistry/effectiveness_factor_reaction (*,*) [real,private/allocatable]
- particles_chemistry/effectiveness_factor_species (*,*) [real,private/allocatable]
- particles_chemistry/effectiveness_factor_timeaver [real,private/optional/default=1.0]
- particles_chemistry/element [character,private]
- particles_chemistry/entropy_k (*,*) [real,private/allocatable]
- particles_chemistry/er_k (*) [real,private/allocatable]
- particles_chemistry/eta_int [real,private/optional/default=0.0]
- particles_chemistry/f_rpm (*) [real,private/allocatable]
- particles_chemistry/find_sh_counter [private]
- particles_chemistry/first_pchem [logical,private/optional/default=.true.]
- particles_chemistry/flags (*) [character,private/allocatable]
- particles_chemistry/flip_and_parse [private]
- particles_chemistry/gas_constant [real,private/optional/default=8.3144727]
[J/mol/K] MUST ALWAYS BE IN SI UNITS !
- particles_chemistry/get_reverse_k_k [private]
- particles_chemistry/get_rr_hat [private]
- particles_chemistry/heating_k (*,*) [real,private/allocatable]
- particles_chemistry/idiag_shchm [integer,private/optional/default=0]
DIAG_DOC: $rm{mean particle Sherwood number}$
- particles_chemistry/imuadsco [integer,public]
- particles_chemistry/imuadsh [integer,public]
- particles_chemistry/imuadso [integer,public]
- particles_chemistry/imuadso2 [integer,public]
- particles_chemistry/imuadsoh [integer,public]
- particles_chemistry/imufree [integer,public]
- particles_chemistry/initial_density (*) [real,private/allocatable]
- particles_chemistry/inuch [integer,public]
- particles_chemistry/inuch2 [integer,public]
- particles_chemistry/inuch3 [integer,public]
- particles_chemistry/inuch4 [integer,public]
- particles_chemistry/inuco [integer,public]
- particles_chemistry/inuco2 [integer,public]
- particles_chemistry/inuh2 [integer,public]
- particles_chemistry/inuh2o [integer,public]
- particles_chemistry/inuhco [integer,public]
- particles_chemistry/inuo2 [integer,public]
- particles_chemistry/iter [integer,private/optional/default=0]
- particles_chemistry/jmap (*) [integer,allocatable/public]
- particles_chemistry/k_k (*,*) [real,private/allocatable]
- particles_chemistry/lbaum_and_street [logical,public/optional/default=.false.]
RUN_DOC: Analytical calculation of surface gas fraction
- particles_chemistry/lheat_per_pencil [logical,private/optional/default=.false.]
- particles_chemistry/lpchem_debug [logical,private/optional/default=.false.]
- particles_chemistry/lpreactions [logical,public/optional/default=.true.]
- particles_chemistry/lreactive_heating [logical,private/optional/default=.false.]
RUN_DOC: reactive heating of the particle
- particles_chemistry/lsherwood_const [logical,private/optional/default=.false.]
RUN_DOC: constant sherwood number (2 for quiescent flow)
- particles_chemistry/lsurface_nopores [logical,public/optional/default=.false.]
RUN_DOC: reactive surface just surface of sphere
- particles_chemistry/lthiele [logical,private/optional/default=.false.]
RUN_DOC: internal porosity with thiele modulus
- particles_chemistry/lwrite [logical,private/optional/default=.true.]
- particles_chemistry/mass_loss (*) [real,private/allocatable]
- particles_chemistry/mdot_ck (*,*) [real,private/allocatable]
- particles_chemistry/mol_mass_carbon [real,public/optional/default=12.0107]
g/mol
- particles_chemistry/molar_mass (nchemspec) [real,private/optional/default=1.0]
- particles_chemistry/mu (*,*) [real,allocatable/public]
- particles_chemistry/mu_prime (*,*) [real,allocatable/public]
- particles_chemistry/n_adsorbed_species [integer,public]
- particles_chemistry/n_max_elements [integer,private]
- particles_chemistry/n_reactions [integer,private]
- particles_chemistry/n_species [integer,public]
- particles_chemistry/n_surface_reactants [integer,public]
- particles_chemistry/n_surface_reactions [integer,public]
- particles_chemistry/n_surface_species [integer,public]
- particles_chemistry/ndot (*,*) [real,private/allocatable]
- particles_chemistry/ndot_total (*) [real,private/allocatable]
- particles_chemistry/np [integer,private]
- particles_chemistry/nr [integer,private]
- particles_chemistry/ns [integer,private]
- particles_chemistry/nu (*,*) [real,allocatable/public]
- particles_chemistry/nu_prime (*,*) [real,allocatable/public]
- particles_chemistry/omega_pg_dbl (*) [real,private/allocatable]
- particles_chemistry/parse [private]
- particles_chemistry/part (*,*) [character,private/save/allocatable]
- particles_chemistry/part_power (*,*) [real,private/save/allocatable]
- particles_chemistry/particle_temperature (*) [real,private/allocatable]
- particles_chemistry/placeholder [integer,private/optional/default=1]
- particles_chemistry/pre_energy [real,private/optional/default=1.0]
- particles_chemistry/print_debug_info [private]
- particles_chemistry/products (40) [character,private]
- particles_chemistry/q_reac (*) [real,private/allocatable]
- particles_chemistry/r_c_hat (*) [real,private/allocatable]
- particles_chemistry/r_j_hat (*,*) [real,private/allocatable]
- particles_chemistry/rck (*,*) [real,private/allocatable]
- particles_chemistry/rck_max (*,*) [real,private/allocatable]
- particles_chemistry/reactants (40) [character,private]
- particles_chemistry/reaction_direction (*) [character,private/save/allocatable]
- particles_chemistry/reaction_enhancement (50) [real,private/optional/default=1.0]
- particles_chemistry/reaction_order (*) [real,private/allocatable]
- particles_chemistry/read_mechanics_file [private]
- particles_chemistry/register_dep_pchem [private]
- particles_chemistry/register_indep_pchem [private]
- particles_chemistry/register_unit_system [private]
- particles_chemistry/remove_save_powers [private]
- particles_chemistry/remove_save_t_k [private]
- particles_chemistry/reverse_reactions_present [logical,private/optional/default=.false.]
- particles_chemistry/rho_p (*) [real,private/allocatable]
- particles_chemistry/rho_p_first [real,private]
- particles_chemistry/rr_hat (*,*) [real,private/allocatable]
- particles_chemistry/rr_method (*) [integer,private/allocatable]
- particles_chemistry/set_rr [private]
- particles_chemistry/sgc_init [real,private/optional/default=3000000.0]
cm^2/g
- particles_chemistry/sigma_k (*) [real,private/allocatable]
- particles_chemistry/species (40) [character,private]
- particles_chemistry/species_name (50) [character,private]
- particles_chemistry/st (*) [real,private/allocatable]
- particles_chemistry/startup_quench [real,private]
- particles_chemistry/startup_time [real,private/optional/default=0.0]
INIT_DOC: Length of startup time for reactions
- particles_chemistry/structural_parameter [real,private/optional/default=8.0]
[-] can be 8, seems not right
- particles_chemistry/surface_species_enthalpy (*,*) [real,private/allocatable]
- particles_chemistry/surface_species_entropy (*,*) [real,private/allocatable]
- particles_chemistry/t_k (*) [real,private/allocatable]
- particles_chemistry/thiele (*,*) [real,private/allocatable]
- particles_chemistry/tortuosity [real,private/optional/default=3.0]
INIT_DOC: Particle pore tortuosity
- particles_chemistry/total_carbon_sites [real,private/target/optional/default=1.08e-08]
[mol/cm^2]
- particles_chemistry/tp_pencil (*) [real,private/allocatable]
- particles_chemistry/true_density_carbon [real,private/target/optional/default=1.8]
g/cm^3
- particles_chemistry/write_outputfile [private]
- particles_chemistry/writeformat [character,private]
- particles_chemistry/x_s_total [real,private]
Subroutines and functions
- subroutine particles_chemistry/register_particles_chem()
- subroutine particles_chemistry/pencil_criteria_par_chem()
All pencils that the Particles_chemistry module depends on are specified here.
16.09.2015/jonas + nils: coded
- Called from:
particles_register_modules(),particles_rprint_list(),particles_initialize_modules(),particles_init(),particles_finalize(),particles_read_snapshot(),particles_write_snapshot(),particles_write_dsnapshot(),particles_write_pdim(),particles_write_block(),particles_write_rmv(),particles_timestep_first(),particles_timestep_second(),split_update_particles(),particles_load_balance(),particles_boundconds(),particles_pencil_criteria(),particles_calc_selfpotential(),particles_before_boundary(),particles_special_bfre_bdary(),particles_special_after_dtsub(),read_all_particles_init_pars(),read_all_particles_run_pars(),write_dim_particles(),write_snapshot_particles(),read_snapshot_particles()- Call to:
count_reactions(),count_max_elements(),fatal_error(),calc_diagnostics_particles_chem(),calc_ads_entropy(),calc_ads_enthalpy(),calc_surf_entropy(),calc_surf_enthalpy(),find_species(),getnu()
- subroutine particles_chemistry/calc_pencils_par_chem(f, p)
Calculate Particles pencils. Most basic pencils should come first, as others may depend on them.
16.09.2015/jonas + nils: coded
- Parameters:
- Called from:
particles_register_modules(),particles_rprint_list(),particles_initialize_modules(),particles_init(),particles_finalize(),particles_read_snapshot(),particles_write_snapshot(),particles_write_dsnapshot(),particles_write_pdim(),particles_write_block(),particles_write_rmv(),particles_timestep_first(),particles_timestep_second(),split_update_particles(),particles_load_balance(),particles_boundconds(),particles_pencil_criteria(),particles_pencil_interdep(),particles_calc_pencils(),particles_calc_selfpotential(),particles_before_boundary(),particles_special_bfre_bdary(),particles_special_after_dtsub(),read_all_particles_init_pars(),read_all_particles_run_pars(),write_dim_particles(),write_snapshot_particles(),read_snapshot_particles()- Call to:
count_reactions(),count_max_elements(),fatal_error(),calc_diagnostics_particles_chem(),calc_ads_entropy(),calc_ads_enthalpy(),calc_surf_entropy(),calc_surf_enthalpy(),find_species(),getnu()
- subroutine particles_chemistry/get_pchem_info(species, string, variable, talk)
- Parameters:
species (*) [character]
string [character]
variable [integer]
talk [character]
- Called from:
- Call to:
count_reactions(),count_max_elements(),fatal_error(),calc_diagnostics_particles_chem(),calc_ads_entropy(),calc_ads_enthalpy(),calc_surf_entropy(),calc_surf_enthalpy(),find_species(),getnu()
- subroutine particles_chemistry/calc_get_mod_surf_area(mod_surf_area, fp)
- Parameters:
- Called from:
register_particles_ads(),initialize_particles_ads(),init_particles_ads(),pencil_criteria_par_ads(),dpads_dt_pencil(),dpads_dt()- Call to:
fatal_error(),calc_diagnostics_particles_chem(),calc_ads_entropy(),calc_ads_enthalpy(),calc_surf_entropy(),calc_surf_enthalpy(),count_max_elements(),count_reactions(),find_species(),getnu()
- subroutine particles_chemistry/create_dependency(nu, dependent_reactant, n_surface_reactions, n_surface_reactants)
Creation of a list that contains which reaction has which gas phase species in its left hand side
oct-14/Jonas: coded
- Parameters:
nu (,) [real]
dependent_reactant (*) [integer]
n_surface_reactions [integer]
n_surface_reactants [integer]
- Called from:
- Call to:
fatal_error(),calc_diagnostics_particles_chem(),calc_ads_entropy(),calc_ads_enthalpy(),calc_surf_entropy(),calc_surf_enthalpy(),count_max_elements(),count_reactions(),find_species(),getnu()
- subroutine particles_chemistry/create_occupancy(adsorbed_species_names, site_occupancy)
- Parameters:
adsorbed_species_names (*) [character]
site_occupancy (*) [real]
- Called from:
- Call to:
fatal_error(),calc_diagnostics_particles_chem(),calc_ads_entropy(),calc_ads_enthalpy(),calc_surf_entropy(),calc_surf_enthalpy(),count_max_elements(),count_reactions(),find_species(),getnu()
- subroutine particles_chemistry/create_stoc(list, targ, lhs, nlist[, power])
- Parameters:
list (*) [character]
targ (,) [real]
lhs [logical]
nlist [integer]
power (,) [real]
- Called from:
- Call to:
fatal_error(),calc_diagnostics_particles_chem(),calc_ads_entropy(),calc_ads_enthalpy(),calc_surf_entropy(),calc_surf_enthalpy(),count_max_elements(),count_reactions(),find_species(),getnu()
- subroutine particles_chemistry/get_ac(ac, list, nlist)
- Parameters:
ac (*) [real]
list (*) [character]
nlist [integer]
- Called from:
- Call to:
fatal_error(),calc_diagnostics_particles_chem(),calc_ads_entropy(),calc_ads_enthalpy(),calc_surf_entropy(),calc_surf_enthalpy(),count_max_elements(),count_reactions(),find_species(),getnu()
- subroutine particles_chemistry/sort_compounds(lhslist, species_list, nlist)
- Parameters:
lhslist (*) [character]
species_list (*) [character]
nlist [integer]
- Called from:
- Call to:
fatal_error(),calc_diagnostics_particles_chem(),calc_ads_entropy(),calc_ads_enthalpy(),calc_surf_entropy(),calc_surf_enthalpy(),count_max_elements(),count_reactions(),find_species(),getnu()
- subroutine particles_chemistry/create_ad_sol_lists(target_list, ad_sol)
- Parameters:
target_list (*) [character]
ad_sol [character]
- Called from:
- Call to:
fatal_error(),calc_diagnostics_particles_chem(),calc_ads_entropy(),calc_ads_enthalpy(),calc_surf_entropy(),calc_surf_enthalpy(),count_max_elements(),count_reactions(),find_species(),getnu()
- subroutine particles_chemistry/create_dngas()
- subroutine particles_chemistry/calc_diagnostics_particles_chem(p)
- Parameters:
p [pencil_case]
- Use :
- Called from:
get_pchem_info(),pencil_criteria_par_chem(),calc_pencils_par_chem(),calc_get_mod_surf_area(),create_dependency(),create_ad_sol_lists(),create_occupancy(),create_dngas(),create_stoc(),get_ac(),sort_compounds(),register_particles_chem(),particles_register_modules(),particles_rprint_list(),particles_initialize_modules(),particles_init(),particles_finalize(),particles_read_snapshot(),particles_write_snapshot(),particles_write_dsnapshot(),particles_write_pdim(),particles_write_block(),particles_write_rmv(),particles_timestep_first(),particles_timestep_second(),split_update_particles(),particles_load_balance(),particles_boundconds(),particles_pencil_criteria(),particles_pencil_interdep(),particles_calc_pencils(),particles_calc_selfpotential(),particles_before_boundary(),particles_special_bfre_bdary(),particles_special_after_dtsub(),particles_pde(),particles_pde_pencil(),particles_calc_pencil_diags(),read_all_particles_init_pars(),read_all_particles_run_pars(),write_dim_particles(),write_snapshot_particles(),read_snapshot_particles()- Call to:
fatal_error(),calc_ads_entropy(),calc_ads_enthalpy(),calc_surf_entropy(),calc_surf_enthalpy(),count_max_elements(),count_reactions(),find_species(),getnu()
- subroutine particles_chemistry/get_part(var)
- Parameters:
var (,) [character]
- Call to:
fatal_error(),calc_ads_entropy(),calc_ads_enthalpy(),calc_surf_entropy(),calc_surf_enthalpy(),count_max_elements(),count_reactions(),find_species(),getnu()
- subroutine particles_chemistry/get_reactants(var)
- Parameters:
var (40) [character,out]
- Called from:
- Call to:
fatal_error(),calc_ads_entropy(),calc_ads_enthalpy(),calc_surf_entropy(),calc_surf_enthalpy(),count_max_elements(),count_reactions(),find_species(),getnu()
- subroutine particles_chemistry/calc_surf_enthalpy(fp)
- Parameters:
fp (mpar_loc,mparray) [real,in]
- Called from:
get_pchem_info(),pencil_criteria_par_chem(),calc_pencils_par_chem(),calc_pchemistry_pencils(),calc_diagnostics_particles_chem(),calc_get_mod_surf_area(),create_dependency(),create_ad_sol_lists(),create_occupancy(),create_dngas(),create_stoc(),get_ac(),get_part(),get_reactants(),sort_compounds(),register_particles_chem(),calc_surf_enthalpy(),calc_surf_entropy(),calc_ads_enthalpy(),calc_ads_entropy()- Call to:
calc_ads_entropy(),calc_ads_enthalpy(),calc_surf_entropy(),calc_surf_enthalpy(),fatal_error(),count_max_elements(),count_reactions(),find_species(),getnu()
- subroutine particles_chemistry/calc_surf_entropy(fp)
- Parameters:
fp (mpar_loc,mparray) [real,in]
- Called from:
get_pchem_info(),pencil_criteria_par_chem(),calc_pencils_par_chem(),calc_pchemistry_pencils(),calc_diagnostics_particles_chem(),calc_get_mod_surf_area(),create_dependency(),create_ad_sol_lists(),create_occupancy(),create_dngas(),create_stoc(),get_ac(),get_part(),get_reactants(),sort_compounds(),register_particles_chem(),calc_surf_enthalpy(),calc_surf_entropy(),calc_ads_enthalpy(),calc_ads_entropy()- Call to:
calc_ads_entropy(),calc_ads_enthalpy(),calc_surf_entropy(),calc_surf_enthalpy(),fatal_error(),count_max_elements(),count_reactions(),find_species(),getnu()
- subroutine particles_chemistry/calc_ads_entropy(fp)
- Parameters:
fp (mpar_loc,mparray) [real,in]
- Called from:
get_pchem_info(),pencil_criteria_par_chem(),calc_pencils_par_chem(),calc_pchemistry_pencils(),calc_diagnostics_particles_chem(),calc_get_mod_surf_area(),create_dependency(),create_ad_sol_lists(),create_occupancy(),create_dngas(),create_stoc(),get_ac(),get_part(),get_reactants(),sort_compounds(),register_particles_chem(),calc_surf_enthalpy(),calc_surf_entropy(),calc_ads_enthalpy(),calc_ads_entropy()- Call to:
calc_ads_entropy(),calc_ads_enthalpy(),calc_surf_entropy(),calc_surf_enthalpy(),fatal_error(),count_max_elements(),count_reactions(),find_species(),getnu()
- subroutine particles_chemistry/calc_ads_enthalpy(fp)
- Parameters:
fp (mpar_loc,mparray) [real,in]
- Called from:
get_pchem_info(),pencil_criteria_par_chem(),calc_pencils_par_chem(),calc_pchemistry_pencils(),calc_diagnostics_particles_chem(),calc_get_mod_surf_area(),create_dependency(),create_ad_sol_lists(),create_occupancy(),create_dngas(),create_stoc(),get_ac(),get_part(),get_reactants(),sort_compounds(),register_particles_chem(),calc_surf_enthalpy(),calc_surf_entropy(),calc_ads_enthalpy(),calc_ads_entropy()- Call to:
calc_ads_entropy(),calc_ads_enthalpy(),calc_surf_entropy(),calc_surf_enthalpy(),fatal_error(),count_max_elements(),count_reactions(),find_species(),getnu()
- subroutine particles_chemistry/calc_pchemistry_pencils(f, fp, p, ineargrid)
- Parameters:
- Called from:
particles_register_modules(),particles_rprint_list(),particles_initialize_modules(),particles_init(),particles_finalize(),particles_read_snapshot(),particles_write_snapshot(),particles_write_dsnapshot(),particles_write_pdim(),particles_write_block(),particles_write_rmv(),particles_timestep_first(),particles_timestep_second(),split_update_particles(),particles_load_balance(),particles_boundconds(),particles_pencil_criteria(),particles_pencil_interdep(),particles_calc_pencils(),particles_calc_selfpotential(),particles_before_boundary(),particles_special_bfre_bdary(),particles_special_after_dtsub(),particles_pde(),particles_pde_pencil(),read_all_particles_init_pars(),read_all_particles_run_pars(),write_dim_particles(),write_snapshot_particles(),read_snapshot_particles()- Call to:
calc_ads_entropy(),calc_ads_enthalpy(),calc_surf_entropy(),calc_surf_enthalpy(),fatal_error(),count_max_elements(),count_reactions(),find_species(),getnu()
- subroutine particles_chemistry/cleanup_chemistry_pencils()
Do only if particles are present on the pencil
- Called from:
particles_register_modules(),particles_rprint_list(),particles_initialize_modules(),particles_init(),particles_finalize(),particles_read_snapshot(),particles_write_snapshot(),particles_write_dsnapshot(),particles_write_pdim(),particles_write_block(),particles_write_rmv(),particles_timestep_first(),particles_timestep_second(),split_update_particles(),particles_load_balance(),particles_boundconds(),particles_pencil_criteria(),particles_pencil_interdep(),particles_calc_pencils(),particles_calc_selfpotential(),particles_before_boundary(),particles_special_bfre_bdary(),particles_special_after_dtsub(),particles_pde(),particles_pde_pencil(),read_all_particles_init_pars(),read_all_particles_run_pars(),write_dim_particles(),write_snapshot_particles(),read_snapshot_particles()- Call to:
fatal_error(),count_max_elements(),count_reactions(),find_species(),getnu()
- subroutine particles_chemistry/read_particles_chem_init_pars(iomsg)
- Parameters:
iomsg [character,out]
- Use :
- Call to:
fatal_error(),count_max_elements(),count_reactions(),find_species(),getnu()
- subroutine particles_chemistry/write_particles_chem_init_pars(unit)
- Parameters:
unit [integer,in]
- Called from:
particles_register_modules(),particles_rprint_list(),particles_initialize_modules(),particles_init(),particles_finalize(),particles_read_snapshot(),particles_write_snapshot(),particles_write_dsnapshot(),particles_write_pdim(),particles_write_block(),particles_write_rmv(),particles_timestep_first(),particles_timestep_second(),split_update_particles(),particles_load_balance(),particles_boundconds(),particles_pencil_criteria(),particles_pencil_interdep(),particles_calc_pencils(),particles_calc_selfpotential(),particles_before_boundary(),particles_special_bfre_bdary(),particles_special_after_dtsub(),particles_pde(),particles_pde_pencil(),particles_calc_pencil_diags(),particles_pde_blocks(),read_all_particles_init_pars(),write_all_particles_init_pars(),read_all_particles_run_pars(),write_dim_particles(),write_snapshot_particles(),read_snapshot_particles()- Call to:
fatal_error(),count_max_elements(),count_reactions(),find_species(),getnu()
- subroutine particles_chemistry/read_particles_chem_run_pars(iomsg)
- Parameters:
iomsg [character,out]
- Use :
- Call to:
fatal_error(),count_max_elements(),count_reactions(),find_species(),getnu()
- subroutine particles_chemistry/write_particles_chem_run_pars(unit)
- Parameters:
unit [integer,in]
- Called from:
particles_register_modules(),particles_rprint_list(),particles_initialize_modules(),particles_init(),particles_finalize(),particles_read_snapshot(),particles_write_snapshot(),particles_write_dsnapshot(),particles_write_pdim(),particles_write_block(),particles_write_rmv(),particles_timestep_first(),particles_timestep_second(),split_update_particles(),particles_load_balance(),particles_boundconds(),particles_pencil_criteria(),particles_pencil_interdep(),particles_calc_pencils(),particles_calc_selfpotential(),particles_before_boundary(),particles_special_bfre_bdary(),particles_special_after_dtsub(),particles_pde(),particles_pde_pencil(),particles_calc_pencil_diags(),particles_pde_blocks(),read_all_particles_init_pars(),write_all_particles_init_pars(),read_all_particles_run_pars(),write_all_particles_run_pars(),write_dim_particles(),write_snapshot_particles(),read_snapshot_particles()- Call to:
fatal_error(),count_max_elements(),count_reactions(),find_species(),getnu()
- function particles_chemistry/count_max_elements(inputfile)
- Parameters:
inputfile [character]
- Return:
count_max_elements [integer]
- Called from:
get_pchem_info(),pencil_criteria_par_chem(),calc_pencils_par_chem(),calc_pchemistry_pencils(),calc_diagnostics_particles_chem(),calc_get_mod_surf_area(),create_dependency(),create_ad_sol_lists(),create_occupancy(),create_dngas(),create_stoc(),get_ac(),get_part(),get_reactants(),sort_compounds(),register_particles_chem(),calc_surf_enthalpy(),calc_surf_entropy(),calc_ads_enthalpy(),calc_ads_entropy(),cleanup_chemistry_pencils(),read_particles_chem_init_pars(),write_particles_chem_init_pars(),read_particles_chem_run_pars(),write_particles_chem_run_pars()- Call to:
- function particles_chemistry/count_reactions(inputfile)
- Parameters:
inputfile [character]
- Return:
count_reactions [integer]
- Called from:
get_pchem_info(),pencil_criteria_par_chem(),calc_pencils_par_chem(),count_max_elements(),calc_pchemistry_pencils(),calc_diagnostics_particles_chem(),calc_get_mod_surf_area(),create_dependency(),create_ad_sol_lists(),create_occupancy(),create_dngas(),create_stoc(),get_ac(),get_part(),get_reactants(),sort_compounds(),register_particles_chem(),calc_surf_enthalpy(),calc_surf_entropy(),calc_ads_enthalpy(),calc_ads_entropy(),cleanup_chemistry_pencils(),read_particles_chem_init_pars(),write_particles_chem_init_pars(),read_particles_chem_run_pars(),write_particles_chem_run_pars()- Call to:
- function particles_chemistry/find_species(species, unique_species, nlist)
- Parameters:
species [character]
unique_species (*) [character]
nlist [integer]
- Return:
find_species [integer]
- Called from:
register_particles_ads(),get_pchem_info(),pencil_criteria_par_chem(),calc_pencils_par_chem(),count_reactions(),count_max_elements(),calc_pchemistry_pencils(),calc_diagnostics_particles_chem(),calc_get_mod_surf_area(),create_dependency(),create_ad_sol_lists(),create_occupancy(),create_dngas(),create_stoc(),get_ac(),get_part(),get_reactants(),sort_compounds(),register_particles_chem(),calc_surf_enthalpy(),calc_surf_entropy(),calc_ads_enthalpy(),calc_ads_entropy(),cleanup_chemistry_pencils(),read_particles_chem_init_pars(),write_particles_chem_init_pars(),read_particles_chem_run_pars(),write_particles_chem_run_pars(),register_particles_surfspec(),init_particles_surf(),read_particles_surf_init_pars(),write_particles_surf_init_pars(),read_particles_surf_run_pars(),write_particles_surf_run_pars(),initialize_particles_surf(),dpsurf_dt(),dpsurf_dt_pencil(),rprint_particles_surf(),calc_diagnostics_particles_surf()- Call to:
- subroutine particles_chemistry/get_mass_chemistry(mass_loss_targ, st_targ, rck_max_targ)
- Parameters:
mass_loss_targ (*) [real]
st_targ (*) [real]
rck_max_targ (,) [real]
- Call to:
- subroutine particles_chemistry/get_radius_chemistry(mass_loss_targ, effectiveness_targ)
- Parameters:
mass_loss_targ (*) [real]
effectiveness_targ (*) [real]
- Called from:
register_particles_radius(),initialize_particles_radius(),set_particle_radius(),pencil_criteria_par_radius(),dap_dt_pencil()- Call to:
- subroutine particles_chemistry/get_adsorbed_chemistry(r_j_targ, r_c_targ)
- Parameters:
r_j_targ (,) [real]
r_c_targ (*) [real]
- Called from:
register_particles_ads(),initialize_particles_ads(),init_particles_ads(),pencil_criteria_par_ads(),dpads_dt_pencil(),dpads_dt()- Call to:
- subroutine particles_chemistry/get_surface_chemistry(cg_targ[, ndot_targ[, mass_loss_targ]])
- Parameters:
cg_targ (*) [real]
ndot_targ (,) [real]
mass_loss_targ (*) [real]
- Called from:
register_particles_surfspec(),init_particles_surf(),read_particles_surf_init_pars(),write_particles_surf_init_pars(),read_particles_surf_run_pars(),write_particles_surf_run_pars(),initialize_particles_surf(),dpsurf_dt(),dpsurf_dt_pencil(),rprint_particles_surf(),calc_psurf_pencils(),cleanup_surf_pencils(),calc_diagnostics_particles_surf()- Call to:
- subroutine particles_chemistry/get_temperature_chemistry(q_reac_targ[, mass_loss_targ, k1, k2])
- Parameters:
q_reac_targ (1 - k1 + k2) [real]
mass_loss_targ (*) [real]
k1 [integer,in,required]
k2 [integer,in,required]
- Called from:
register_particles_tt(),initialize_particles_tt(),init_particles_tt(),pencil_criteria_par_tt(),dptt_dt_pencil(),dptt_dt()- Call to:
- subroutine particles_chemistry/particles_chemistry_clean_up()
- Called from:
particles_register_modules(),particles_rprint_list(),particles_initialize_modules(),particles_init(),particles_finalize(),particles_read_snapshot(),particles_write_snapshot(),particles_write_dsnapshot(),particles_write_pdim(),particles_write_block(),particles_write_rmv(),particles_timestep_first(),particles_timestep_second(),split_update_particles(),particles_load_balance(),particles_boundconds(),particles_pencil_criteria(),particles_pencil_interdep(),particles_calc_pencils(),particles_calc_selfpotential(),particles_before_boundary(),particles_special_bfre_bdary(),particles_special_after_dtsub(),particles_pde(),particles_pde_pencil(),particles_calc_pencil_diags(),particles_pde_blocks(),read_all_particles_init_pars(),write_all_particles_init_pars(),read_all_particles_run_pars(),write_all_particles_run_pars(),particles_powersnap(),get_slices_particles(),write_dim_particles(),write_snapshot_particles(),read_snapshot_particles(),particles_stochastic()- Call to:
- subroutine particles_chemistry/rprint_particles_chem(lreset[, lwrite])
Read and register print parameters relevant for particles near field gas composition
06-oct-14/jonas: adapted
- Parameters:
lreset [logical]
lwrite [logical]
- Use :
- Called from: