`Surface`#

class ansys.chemkin.core.surface.Surface(chem: ansys.chemkin.core.chemistry.Chemistry)#: Chemkin surface chemistry module.

Overview#

Methods

`check_surface_material`	Verify the the given material name.
`material_not_found`	Return the the material name not found error message.
`get_material_names`	Get all surface material symbols.
`get_site_frac`	Get surface site species fractions.
`set_site_frac`	Set the surface site fractions.
`check_site_frac_set`	Check if the surface site species fractions are provided.
`get_all_site_frac`	Get site fractions of all materials in the mechanism.
`get_bulk_frac`	Get surface bulk species activities/moles.
`set_bulk_frac`	Assign the bulk species activities.
`check_bulk_act_set`	Check if the bulk species activities are provided.
`get_bulk_growth_rates`	Get bulk species linear growth rates.
`set_bulk_growth_rates`	Assign bulk species growth rate.
`check_bulk_growth_rate_set`	Check if the bulk species growth rates are provided.
`get_all_bulk_growth_rates`	Get bulk growth rates of all materials in the mechanism.
`get_activity_array`	Get the species activity array.
`list_surface_coverage`	List the surface site fractions.
`list_bulk_activity`	List the bulk species activity.
`get_surface_material`	Get the Material object.
`number_surface_reactions`	Get the number of surface reactions.
`number_surface_species`	Get the total number of surface species.
`total_number_species`	Get the total number of species.
`number_phase`	Get the number of phases.
`first_site_phase_index`	Get the index of the first site phase.
`last_site_phase_index`	Get the index of the last site phase.
`first_bulk_phase_index`	Get the index of the first bulk phase.
`last_bulk_phase_index`	Get the index of the last bulk phase.
`get_phase_names`	Get all phase names.
`number_site_species`	Get the total number of site species.
`number_bulk_species`	Get the total number of bulk species.
`first_site_spec_index`	Get the global index of the first site species.
`last_site_spec_index`	Get the global index of the last site species.
`first_bulk_spec_index`	Get the global index of the first bulk species.
`last_bulk_spec_index`	Get the global index of the last bulk species.
`get_site_symbols`	Get all site species symbols.
`get_bulk_symbols`	Get all bulk species symbols.
`surface_species_symbols`	Get all surface species symbols of the material.
`get_surf_specindex`	Get the local and the global species indices.
`site_phase_density`	Get the site density of the site phases.
`get_site_species_occupany`	Get the occupancy.
`get_site_wt`	Get the molar masses of the site species.
`get_bulk_wt`	Get the molar masses of the bulk species.
`get_surf_wt`	Get the molar masses of all surface species.
`get_site_species_h`	Get the site species enthalpy.
`get_bulk_species_h`	Get the bulk species enthalpy.
`get_surface_species_h`	Get the enthalpy of all surface species.
`get_bulk_species_cp`	Get the bulk species specific heat capacity.
`get_bulk_species_density`	Get the bulk species density.
`check_material_temperature`	Verify the surface temperature is given.
`get_material_temperature`	Get the surface temperature.
`set_material_temperature`	Set the value of the surface temperature.
`set_surface_coverage`	Get the surface coverage.
`rop_surf`	Get species molar rate of production.
`rxnrates_surf`	Get molar rates of the surface reactions.
`get_bulk_molar_growth_rates`	Get the molar growth rates of the bulk species.
`get_bulk_mass_growth_rates`	Get the mass growth rates of the bulk species.
`get_bulk_linear_growth_rates`	Get the linear growth rates of the bulk species.
`get_gas_production_rates`	Get the molar production rates of the gas species.
`stefan_mass_flux`	Get the Stefan mass flux due to surface reactions.

Properties

`number_materials`	Get the number of surface materials.
`max_number_sites`	Get the max number of site species.
`max_number_bulks`	Get the max number of bulk species.
`max_number_total_species`	Get the max total number of species.
`max_number_surface_reactions`	Get the max number of surface reactions.
`max_number_total_reactions`	Get the max number of total reactions.
`total_site_species`	Get total number of site species from all materials.
`total_bulk_species`	Get total number of bulk species from all materials.

Attributes

`num_gas_species`
`num_gas_reactions`
`gas_wt`
`num_material`
`max_total_species`
`max_total_reactions`
`material_names`
`material_map`
`materials`
`sitefrac_set`
`bulkact_set`
`bulk_growth_rates`
`bulk_growth_rates_set`
`site_density`
`siteden_set`
`material_temperature`

Static methods

`set_activity_array`	Set up the activity array.
`surface_rate_of_production`	Get species molar rate of production.
`surface_reaction_rates`	Get molar reaction rates of the reactive surface.

Import detail#

from ansys.chemkin.core.surface import Surface

Property detail#

property Surface.number_materials: int#: Get the number of surface materials.

property Surface.max_number_sites: int#: Get the max number of site species.

property Surface.max_number_bulks: int#: Get the max number of bulk species.

property Surface.max_number_total_species: int#: Get the max total number of species.

property Surface.max_number_surface_reactions: int#: Get the max number of surface reactions.

property Surface.max_number_total_reactions: int#: Get the max number of total reactions.

property Surface.total_site_species: int#: Get total number of site species from all materials.

property Surface.total_bulk_species: int#: Get total number of bulk species from all materials.

Attribute detail#

Surface.num_gas_species#

Surface.num_gas_reactions#

Surface.gas_wt#

Surface.num_material#

Surface.max_total_species#

Surface.max_total_reactions#

Surface.material_names#

Surface.material_map#

Surface.materials#

Surface.sitefrac_set: Dict[str, bool]#

Surface.bulkact_set: Dict[str, bool]#

Surface.bulk_growth_rates: Dict[str, numpy.typing.NDArray[numpy.double]]#

Surface.bulk_growth_rates_set: Dict[str, bool]#

Surface.site_density: Dict[str, numpy.typing.NDArray[numpy.double]]#

Surface.siteden_set: Dict[str, bool]#

Surface.material_temperature: list[float] = []#

Method detail#

Surface.check_surface_material(matname: str) → int#: Verify the the given material name.

Surface.material_not_found(matname: str)#: Return the the material name not found error message.

Surface.get_material_names() → List[str]#: Get all surface material symbols.

Surface.get_site_frac(mat_name: str) → numpy.typing.NDArray[numpy.double]#: Get surface site species fractions.

Surface.set_site_frac(mat_name: str, recipe: List[tuple[str, float]] | numpy.typing.NDArray[numpy.double])#: Set the surface site fractions.

Surface.check_site_frac_set(mat_name: str) → bool#: Check if the surface site species fractions are provided.

Surface.get_all_site_frac() → numpy.typing.NDArray[numpy.double]#: Get site fractions of all materials in the mechanism.

Surface.get_bulk_frac(mat_name: str) → numpy.typing.NDArray[numpy.double]#: Get surface bulk species activities/moles.

Surface.set_bulk_frac(mat_name: str, recipe: List[tuple[str, float]] | numpy.typing.NDArray[numpy.double])#: Assign the bulk species activities.

Surface.check_bulk_act_set(mat_name: str) → bool#: Check if the bulk species activities are provided.

Surface.get_bulk_growth_rates(mat_name: str) → numpy.typing.NDArray[numpy.double]#: Get bulk species linear growth rates.

Surface.set_bulk_growth_rates(mat_name: str, rates: numpy.typing.NDArray[numpy.double])#: Assign bulk species growth rate.

Surface.check_bulk_growth_rate_set(mat_name: str) → bool#: Check if the bulk species growth rates are provided.

Surface.get_all_bulk_growth_rates() → numpy.typing.NDArray[numpy.double]#: Get bulk growth rates of all materials in the mechanism.

Surface.get_activity_array(mat_name: str, molfrac: numpy.typing.NDArray[numpy.double]) → numpy.typing.NDArray[numpy.double]#: Get the species activity array.

Surface.list_surface_coverage(mat_name: str, option: str = ' ', bound: float = 0.0)#: List the surface site fractions.

Surface.list_bulk_activity(mat_name: str, option: str = ' ', bound: float = 0.0)#: List the bulk species activity.

Surface.get_surface_material(mat_name: str) → ansys.chemkin.core.chemistry.Material#: Get the Material object.

Surface.number_surface_reactions(mat_name: str) → int#: Get the number of surface reactions.

Surface.number_surface_species(mat_name: str) → int#: Get the total number of surface species.

Surface.total_number_species(mat_name: str) → int#: Get the total number of species.

Surface.number_phase(mat_name: str) → int#: Get the number of phases.

Surface.first_site_phase_index(mat_name: str) → int#: Get the index of the first site phase.

Surface.last_site_phase_index(mat_name: str) → int#: Get the index of the last site phase.

Surface.first_bulk_phase_index(mat_name: str) → int#: Get the index of the first bulk phase.

Surface.last_bulk_phase_index(mat_name: str) → int#: Get the index of the last bulk phase.

Surface.get_phase_names(mat_name: str) → List[str]#: Get all phase names.

Surface.number_site_species(mat_name: str) → int#: Get the total number of site species.

Surface.number_bulk_species(mat_name: str) → int#: Get the total number of bulk species.

Surface.first_site_spec_index(mat_name: str) → int#: Get the global index of the first site species.

Surface.last_site_spec_index(mat_name: str) → int#: Get the global index of the last site species.

Surface.first_bulk_spec_index(mat_name: str) → int#: Get the global index of the first bulk species.

Surface.last_bulk_spec_index(mat_name: str) → int#: Get the global index of the last bulk species.

Surface.get_site_symbols(mat_name: str) → List[str]#: Get all site species symbols.

Surface.get_bulk_symbols(mat_name: str) → List[str]#: Get all bulk species symbols.

Surface.surface_species_symbols(mat_name: str) → List[str]#: Get all surface species symbols of the material.

Surface.get_surf_specindex(specname: str) → tuple[str, int, int]#: Get the local and the global species indices.

Surface.site_phase_density(mat_name: str) → numpy.typing.NDArray[numpy.double]#: Get the site density of the site phases.

Surface.get_site_species_occupany(mat_name: str) → numpy.typing.NDArray[numpy.double]#: Get the occupancy.

Surface.get_site_wt(mat_name: str) → numpy.typing.NDArray[numpy.double]#: Get the molar masses of the site species.

Surface.get_bulk_wt(mat_name: str) → numpy.typing.NDArray[numpy.double]#: Get the molar masses of the bulk species.

Surface.get_surf_wt(mat_name: str) → numpy.typing.NDArray[numpy.double]#: Get the molar masses of all surface species.

Surface.get_site_species_h(mat_name: str) → numpy.typing.NDArray[numpy.double]#: Get the site species enthalpy.

Surface.get_bulk_species_h(mat_name: str) → numpy.typing.NDArray[numpy.double]#: Get the bulk species enthalpy.

Surface.get_surface_species_h(mat_name: str) → numpy.typing.NDArray[numpy.double]#: Get the enthalpy of all surface species.

Surface.get_bulk_species_cp(mat_name: str) → numpy.typing.NDArray[numpy.double]#: Get the bulk species specific heat capacity.

Surface.get_bulk_species_density(mat_name: str) → numpy.typing.NDArray[numpy.double]#: Get the bulk species density.

static Surface.set_activity_array(ngas: int, nsites: int, nbulks: int, molfrac: numpy.typing.NDArray[numpy.double], site_frac: numpy.typing.NDArray[numpy.double], bulk_act: numpy.typing.NDArray[numpy.double], min_value: float = 0.0) → numpy.typing.NDArray[numpy.double]#: Set up the activity array.

Surface.check_material_temperature(mat_name: str) → int#: Verify the surface temperature is given.

Surface.get_material_temperature(mat_name: str) → float#: Get the surface temperature.

Surface.set_material_temperature(mat_name: str, temp: float)#: Set the value of the surface temperature.

static Surface.surface_rate_of_production(chem_id: int, mat_id: int, numb_gas: int, numb_phase: int, numb_sites: int, numb_bulks: int, p: float, t: float, molfrac: numpy.typing.NDArray[numpy.double], site_frac: numpy.typing.NDArray[numpy.double], bulk_act: numpy.typing.NDArray[numpy.double], site_den: numpy.typing.NDArray[numpy.double], mode: str) → tuple[numpy.typing.NDArray[numpy.double], numpy.typing.NDArray[numpy.double]]#: Get species molar rate of production.

static Surface.surface_reaction_rates(chem_id: int, mat_id: int, numb_gas: int, numb_sites: int, numb_bulks: int, numb_reaction: int, p: float, t: float, molfrac: numpy.typing.NDArray[numpy.double], site_frac: numpy.typing.NDArray[numpy.double], bulk_act: numpy.typing.NDArray[numpy.double], site_den: numpy.typing.NDArray[numpy.double], mode: str) → tuple[numpy.typing.NDArray[numpy.double], numpy.typing.NDArray[numpy.double]]#: Get molar reaction rates of the reactive surface.

Surface.set_surface_coverage(mat_name: str) → tuple[numpy.typing.NDArray[numpy.double], numpy.typing.NDArray[numpy.double], numpy.typing.NDArray[numpy.double]]#: Get the surface coverage.

Surface.rop_surf(mat_name: str, pres: float, surf_temp: float, molfrac: numpy.typing.NDArray[numpy.double]) → tuple[numpy.typing.NDArray[numpy.double], numpy.typing.NDArray[numpy.double]]#: Get species molar rate of production.

Surface.rxnrates_surf(mat_name: str, pres: float, surf_temp: float, molfrac: numpy.typing.NDArray[numpy.double]) → tuple[numpy.typing.NDArray[numpy.double], numpy.typing.NDArray[numpy.double]]#: Get molar rates of the surface reactions.

Surface.get_bulk_molar_growth_rates(mat_name: str, surfrop: numpy.typing.NDArray[numpy.double]) → numpy.typing.NDArray[numpy.double]#: Get the molar growth rates of the bulk species.

Surface.get_bulk_mass_growth_rates(mat_name: str, surfrop: numpy.typing.NDArray[numpy.double]) → numpy.typing.NDArray[numpy.double]#: Get the mass growth rates of the bulk species.

Surface.get_bulk_linear_growth_rates(mat_name: str, surfrop: numpy.typing.NDArray[numpy.double]) → numpy.typing.NDArray[numpy.double]#: Get the linear growth rates of the bulk species.

Surface.get_gas_production_rates(mat_name: str, surfrop: numpy.typing.NDArray[numpy.double]) → numpy.typing.NDArray[numpy.double]#: Get the molar production rates of the gas species.

Surface.stefan_mass_flux(mat_name: str, surfrop: numpy.typing.NDArray[numpy.double]) → float#: Get the Stefan mass flux due to surface reactions.

Surface#

Overview#

Import detail#

Property detail#

Attribute detail#

Method detail#

`Surface`#