:class:`Surface` ================ .. py:class:: ansys.chemkin.core.surface.Surface(chem: ansys.chemkin.core.chemistry.Chemistry) Chemkin surface chemistry module. .. py:currentmodule:: Surface Overview -------- .. tab-set:: .. tab-item:: Methods .. list-table:: :header-rows: 0 :widths: auto * - :py:attr:`~check_surface_material` - Verify the the given material name. * - :py:attr:`~material_not_found` - Return the the material name not found error message. * - :py:attr:`~get_material_names` - Get all surface material symbols. * - :py:attr:`~get_site_frac` - Get surface site species fractions. * - :py:attr:`~set_site_frac` - Set the surface site fractions. * - :py:attr:`~check_site_frac_set` - Check if the surface site species fractions are provided. * - :py:attr:`~get_all_site_frac` - Get site fractions of all materials in the mechanism. * - :py:attr:`~get_bulk_frac` - Get surface bulk species activities/moles. * - :py:attr:`~set_bulk_frac` - Assign the bulk species activities. * - :py:attr:`~check_bulk_act_set` - Check if the bulk species activities are provided. * - :py:attr:`~get_bulk_growth_rates` - Get bulk species linear growth rates. * - :py:attr:`~set_bulk_growth_rates` - Assign bulk species growth rate. * - :py:attr:`~check_bulk_growth_rate_set` - Check if the bulk species growth rates are provided. * - :py:attr:`~get_all_bulk_growth_rates` - Get bulk growth rates of all materials in the mechanism. * - :py:attr:`~get_activity_array` - Get the species activity array. * - :py:attr:`~list_surface_coverage` - List the surface site fractions. * - :py:attr:`~list_bulk_activity` - List the bulk species activity. * - :py:attr:`~get_surface_material` - Get the Material object. * - :py:attr:`~number_surface_reactions` - Get the number of surface reactions. * - :py:attr:`~number_surface_species` - Get the total number of surface species. * - :py:attr:`~total_number_species` - Get the total number of species. * - :py:attr:`~number_phase` - Get the number of phases. * - :py:attr:`~first_site_phase_index` - Get the index of the first site phase. * - :py:attr:`~last_site_phase_index` - Get the index of the last site phase. * - :py:attr:`~first_bulk_phase_index` - Get the index of the first bulk phase. * - :py:attr:`~last_bulk_phase_index` - Get the index of the last bulk phase. * - :py:attr:`~get_phase_names` - Get all phase names. * - :py:attr:`~number_site_species` - Get the total number of site species. * - :py:attr:`~number_bulk_species` - Get the total number of bulk species. * - :py:attr:`~first_site_spec_index` - Get the global index of the first site species. * - :py:attr:`~last_site_spec_index` - Get the global index of the last site species. * - :py:attr:`~first_bulk_spec_index` - Get the global index of the first bulk species. * - :py:attr:`~last_bulk_spec_index` - Get the global index of the last bulk species. * - :py:attr:`~get_site_symbols` - Get all site species symbols. * - :py:attr:`~get_bulk_symbols` - Get all bulk species symbols. * - :py:attr:`~surface_species_symbols` - Get all surface species symbols of the material. * - :py:attr:`~get_surf_specindex` - Get the local and the global species indices. * - :py:attr:`~site_phase_density` - Get the site density of the site phases. * - :py:attr:`~get_site_species_occupany` - Get the occupancy. * - :py:attr:`~get_site_wt` - Get the molar masses of the site species. * - :py:attr:`~get_bulk_wt` - Get the molar masses of the bulk species. * - :py:attr:`~get_surf_wt` - Get the molar masses of all surface species. * - :py:attr:`~get_site_species_h` - Get the site species enthalpy. * - :py:attr:`~get_bulk_species_h` - Get the bulk species enthalpy. * - :py:attr:`~get_surface_species_h` - Get the enthalpy of all surface species. * - :py:attr:`~get_bulk_species_cp` - Get the bulk species specific heat capacity. * - :py:attr:`~get_bulk_species_density` - Get the bulk species density. * - :py:attr:`~check_material_temperature` - Verify the surface temperature is given. * - :py:attr:`~get_material_temperature` - Get the surface temperature. * - :py:attr:`~set_material_temperature` - Set the value of the surface temperature. * - :py:attr:`~set_surface_coverage` - Get the surface coverage. * - :py:attr:`~rop_surf` - Get species molar rate of production. * - :py:attr:`~rxnrates_surf` - Get molar rates of the surface reactions. * - :py:attr:`~get_bulk_molar_growth_rates` - Get the molar growth rates of the bulk species. * - :py:attr:`~get_bulk_mass_growth_rates` - Get the mass growth rates of the bulk species. * - :py:attr:`~get_bulk_linear_growth_rates` - Get the linear growth rates of the bulk species. * - :py:attr:`~get_gas_production_rates` - Get the molar production rates of the gas species. * - :py:attr:`~stefan_mass_flux` - Get the Stefan mass flux due to surface reactions. .. tab-item:: Properties .. list-table:: :header-rows: 0 :widths: auto * - :py:attr:`~number_materials` - Get the number of surface materials. * - :py:attr:`~max_number_sites` - Get the max number of site species. * - :py:attr:`~max_number_bulks` - Get the max number of bulk species. * - :py:attr:`~max_number_total_species` - Get the max total number of species. * - :py:attr:`~max_number_surface_reactions` - Get the max number of surface reactions. * - :py:attr:`~max_number_total_reactions` - Get the max number of total reactions. * - :py:attr:`~total_site_species` - Get total number of site species from all materials. * - :py:attr:`~total_bulk_species` - Get total number of bulk species from all materials. .. tab-item:: Attributes .. list-table:: :header-rows: 0 :widths: auto * - :py:attr:`~num_gas_species` - * - :py:attr:`~num_gas_reactions` - * - :py:attr:`~gas_wt` - * - :py:attr:`~num_material` - * - :py:attr:`~max_total_species` - * - :py:attr:`~max_total_reactions` - * - :py:attr:`~material_names` - * - :py:attr:`~material_map` - * - :py:attr:`~materials` - * - :py:attr:`~sitefrac_set` - * - :py:attr:`~bulkact_set` - * - :py:attr:`~bulk_growth_rates` - * - :py:attr:`~bulk_growth_rates_set` - * - :py:attr:`~site_density` - * - :py:attr:`~siteden_set` - * - :py:attr:`~material_temperature` - .. tab-item:: Static methods .. list-table:: :header-rows: 0 :widths: auto * - :py:attr:`~set_activity_array` - Set up the activity array. * - :py:attr:`~surface_rate_of_production` - Get species molar rate of production. * - :py:attr:`~surface_reaction_rates` - Get molar reaction rates of the reactive surface. Import detail ------------- .. code-block:: python from ansys.chemkin.core.surface import Surface Property detail --------------- .. py:property:: number_materials :type: int Get the number of surface materials. .. py:property:: max_number_sites :type: int Get the max number of site species. .. py:property:: max_number_bulks :type: int Get the max number of bulk species. .. py:property:: max_number_total_species :type: int Get the max total number of species. .. py:property:: max_number_surface_reactions :type: int Get the max number of surface reactions. .. py:property:: max_number_total_reactions :type: int Get the max number of total reactions. .. py:property:: total_site_species :type: int Get total number of site species from all materials. .. py:property:: total_bulk_species :type: int Get total number of bulk species from all materials. Attribute detail ---------------- .. py:attribute:: num_gas_species .. py:attribute:: num_gas_reactions .. py:attribute:: gas_wt .. py:attribute:: num_material .. py:attribute:: max_total_species .. py:attribute:: max_total_reactions .. py:attribute:: material_names .. py:attribute:: material_map .. py:attribute:: materials .. py:attribute:: sitefrac_set :type: Dict[str, bool] .. py:attribute:: bulkact_set :type: Dict[str, bool] .. py:attribute:: bulk_growth_rates :type: Dict[str, numpy.typing.NDArray[numpy.double]] .. py:attribute:: bulk_growth_rates_set :type: Dict[str, bool] .. py:attribute:: site_density :type: Dict[str, numpy.typing.NDArray[numpy.double]] .. py:attribute:: siteden_set :type: Dict[str, bool] .. py:attribute:: material_temperature :type: list[float] :value: [] Method detail ------------- .. py:method:: check_surface_material(matname: str) -> int Verify the the given material name. .. py:method:: material_not_found(matname: str) Return the the material name not found error message. .. py:method:: get_material_names() -> List[str] Get all surface material symbols. .. py:method:: get_site_frac(mat_name: str) -> numpy.typing.NDArray[numpy.double] Get surface site species fractions. .. py:method:: set_site_frac(mat_name: str, recipe: Union[List[tuple[str, float]], numpy.typing.NDArray[numpy.double]]) Set the surface site fractions. .. py:method:: check_site_frac_set(mat_name: str) -> bool Check if the surface site species fractions are provided. .. py:method:: get_all_site_frac() -> numpy.typing.NDArray[numpy.double] Get site fractions of all materials in the mechanism. .. py:method:: get_bulk_frac(mat_name: str) -> numpy.typing.NDArray[numpy.double] Get surface bulk species activities/moles. .. py:method:: set_bulk_frac(mat_name: str, recipe: Union[List[tuple[str, float]], numpy.typing.NDArray[numpy.double]]) Assign the bulk species activities. .. py:method:: check_bulk_act_set(mat_name: str) -> bool Check if the bulk species activities are provided. .. py:method:: get_bulk_growth_rates(mat_name: str) -> numpy.typing.NDArray[numpy.double] Get bulk species linear growth rates. .. py:method:: set_bulk_growth_rates(mat_name: str, rates: numpy.typing.NDArray[numpy.double]) Assign bulk species growth rate. .. py:method:: check_bulk_growth_rate_set(mat_name: str) -> bool Check if the bulk species growth rates are provided. .. py:method:: get_all_bulk_growth_rates() -> numpy.typing.NDArray[numpy.double] Get bulk growth rates of all materials in the mechanism. .. py:method:: get_activity_array(mat_name: str, molfrac: numpy.typing.NDArray[numpy.double]) -> numpy.typing.NDArray[numpy.double] Get the species activity array. .. py:method:: list_surface_coverage(mat_name: str, option: str = ' ', bound: float = 0.0) List the surface site fractions. .. py:method:: list_bulk_activity(mat_name: str, option: str = ' ', bound: float = 0.0) List the bulk species activity. .. py:method:: get_surface_material(mat_name: str) -> ansys.chemkin.core.chemistry.Material Get the Material object. .. py:method:: number_surface_reactions(mat_name: str) -> int Get the number of surface reactions. .. py:method:: number_surface_species(mat_name: str) -> int Get the total number of surface species. .. py:method:: total_number_species(mat_name: str) -> int Get the total number of species. .. py:method:: number_phase(mat_name: str) -> int Get the number of phases. .. py:method:: first_site_phase_index(mat_name: str) -> int Get the index of the first site phase. .. py:method:: last_site_phase_index(mat_name: str) -> int Get the index of the last site phase. .. py:method:: first_bulk_phase_index(mat_name: str) -> int Get the index of the first bulk phase. .. py:method:: last_bulk_phase_index(mat_name: str) -> int Get the index of the last bulk phase. .. py:method:: get_phase_names(mat_name: str) -> List[str] Get all phase names. .. py:method:: number_site_species(mat_name: str) -> int Get the total number of site species. .. py:method:: number_bulk_species(mat_name: str) -> int Get the total number of bulk species. .. py:method:: first_site_spec_index(mat_name: str) -> int Get the global index of the first site species. .. py:method:: last_site_spec_index(mat_name: str) -> int Get the global index of the last site species. .. py:method:: first_bulk_spec_index(mat_name: str) -> int Get the global index of the first bulk species. .. py:method:: last_bulk_spec_index(mat_name: str) -> int Get the global index of the last bulk species. .. py:method:: get_site_symbols(mat_name: str) -> List[str] Get all site species symbols. .. py:method:: get_bulk_symbols(mat_name: str) -> List[str] Get all bulk species symbols. .. py:method:: surface_species_symbols(mat_name: str) -> List[str] Get all surface species symbols of the material. .. py:method:: get_surf_specindex(specname: str) -> tuple[str, int, int] Get the local and the global species indices. .. py:method:: site_phase_density(mat_name: str) -> numpy.typing.NDArray[numpy.double] Get the site density of the site phases. .. py:method:: get_site_species_occupany(mat_name: str) -> numpy.typing.NDArray[numpy.double] Get the occupancy. .. py:method:: get_site_wt(mat_name: str) -> numpy.typing.NDArray[numpy.double] Get the molar masses of the site species. .. py:method:: get_bulk_wt(mat_name: str) -> numpy.typing.NDArray[numpy.double] Get the molar masses of the bulk species. .. py:method:: get_surf_wt(mat_name: str) -> numpy.typing.NDArray[numpy.double] Get the molar masses of all surface species. .. py:method:: get_site_species_h(mat_name: str) -> numpy.typing.NDArray[numpy.double] Get the site species enthalpy. .. py:method:: get_bulk_species_h(mat_name: str) -> numpy.typing.NDArray[numpy.double] Get the bulk species enthalpy. .. py:method:: get_surface_species_h(mat_name: str) -> numpy.typing.NDArray[numpy.double] Get the enthalpy of all surface species. .. py:method:: get_bulk_species_cp(mat_name: str) -> numpy.typing.NDArray[numpy.double] Get the bulk species specific heat capacity. .. py:method:: get_bulk_species_density(mat_name: str) -> numpy.typing.NDArray[numpy.double] Get the bulk species density. .. py:method:: 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] :staticmethod: Set up the activity array. .. py:method:: check_material_temperature(mat_name: str) -> int Verify the surface temperature is given. .. py:method:: get_material_temperature(mat_name: str) -> float Get the surface temperature. .. py:method:: set_material_temperature(mat_name: str, temp: float) Set the value of the surface temperature. .. py:method:: 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]] :staticmethod: Get species molar rate of production. .. py:method:: 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]] :staticmethod: Get molar reaction rates of the reactive surface. .. py:method:: 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. .. py:method:: 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. .. py:method:: 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. .. py:method:: 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. .. py:method:: 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. .. py:method:: 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. .. py:method:: 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. .. py:method:: stefan_mass_flux(mat_name: str, surfrop: numpy.typing.NDArray[numpy.double]) -> float Get the Stefan mass flux due to surface reactions.