SurfaceReactions

calculatemolarproductionrates!(state::ReactionState, thermoobj::IdealGas.SpeciesThermoObj,md::SurfaceMechDefinition)

Function to calculate the molar production rate of gas-phase and surface species based on the surface reaction mechanism. The function will alter the field source after the calculation.

Usage:

calculate_molar_production_rate!(state,md)

• state::State : state of the reaction, which is of the composite type State
• thermo_obj::SpeciesThermoObj : Composite type SpeciesThermoObj. Required in case of reversible reactions
• md::MechanismDefinition : the mechanism, which is of the composite type MechanismDefinition

calculatessmolarproductionrates!(state::ReactionState, thermo_obj::IdealGas.SpeciesThermoObj,md::SurfaceMechDefinition, time =1.0)

Function to calculate the molar production rate of gas-phase species. This function integrates the rate equations so that rac{d heta}{dt}=0

Usage:

calculate_molar_production_rate!(state,md)

• state::State : state of the reaction, which is of the composite type State
• thermo_obj::SpeciesThermoObj : Composite type SpeciesThermoObj. Required in case of reversible reactions
• md::MechanismDefinition : the mechanism, which is of the composite type MechanismDefinition

Function to create composite type of SurfaceMechanism and SpeciesRxnMap. In general the application programs shall only call the compilemech function and not directly the createmech and speciesrxnmap function

Usage

compile_mech(file_path,gas_species)

• file_path::String : path to the mechanism xml file
• gas_species::Array{String,1} : list of gasphase species

Function to read a surface reaction mechanism file

Usage:

create_mech(file_path,gas_species)

• file_path::String : file name including the relative path
• gas_species::Array{String,1} : gasphase species list

A function for use in global sensitivity analysis. The function updates the parameters with the supplied rate_params

Usage

update_params!(md, rate_params,rxn_ids, constraint_ids)

• md : SurfaceMechDefinition structure
• rate_params : parameters to that needs to be set to the mechanism object
• rxn_ids : id of the reactions considered in the sensitivity analysis
• constraint_ids : id of the reverse reaction ids considered

Function to update the rate parameters. This function is only used for sensitivity analysis

Usage

update_params(rate_params,md)

• rate_params::Array : One dimentional array of floating point variables
• md:SurfaceMechDefinition : SurfaceMechDefinition struct