:class:`Material` ================= .. py:class:: ansys.chemkin.core.chemistry.Material(mat_index: int, chem: Chemistry, label: str = '') Surface Chemkin material object. .. py:currentmodule:: Material Overview -------- .. tab-set:: .. tab-item:: Methods .. list-table:: :header-rows: 0 :widths: auto * - :py:attr:`~information` - List the size information of the material. * - :py:attr:`~get_site_specindex` - Get the local and the global indices of a site species. * - :py:attr:`~get_bulk_specindex` - Get the local and the global indices of a bulk species. * - :py:attr:`~get_surf_specindex` - Get the local and the global indices and type of a surface species. * - :py:attr:`~get_site_density` - Get the site phase densities. * - :py:attr:`~get_bulk_density` - Get bulk species densities. * - :py:attr:`~get_site_molar_weights` - Get the site species molecular weights. * - :py:attr:`~get_bulk_molar_weights` - Get the bulk species molecular weights. * - :py:attr:`~get_site_occupancy` - Get site species occupancy. * - :py:attr:`~get_site_species_h` - Get site species enthalpy. * - :py:attr:`~get_bulk_species_h` - Get bulk species enthalpy. * - :py:attr:`~get_bulk_species_cp` - Get bulk species specific heat capacity. * - :py:attr:`~material_species_composition` - Get elemental composition of a species. * - :py:attr:`~get_surface_reaction_parameters` - Get the Arrhenius reaction rate parameters. * - :py:attr:`~set_surface_reaction_afactor` - Set the Arrhenius A-Factor of the given surface reaction. * - :py:attr:`~get_surface_reaction_afactor` - Get the Arrhenius A-Factor of the given surface reaction. * - :py:attr:`~set_surface_reaction_act_energy` - Set the Arrhenius activation energy of the given surface reaction. * - :py:attr:`~get_surface_reaction_act_energy` - Get the Arrhenius activation energy. * - :py:attr:`~get_surface_reaction_string` - Get the reaction string of the surface reaction. .. tab-item:: Properties .. list-table:: :header-rows: 0 :widths: auto * - :py:attr:`~material_index` - Get the surface material index. * - :py:attr:`~number_phases` - Get the number of phases. * - :py:attr:`~number_site_phases` - Get the number of site phases. * - :py:attr:`~number_bulk_phases` - Get the number of bulk phases. * - :py:attr:`~number_total_species` - Get the number of species in all phases. * - :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_phase_index` - Get phase index of the first site phase. * - :py:attr:`~last_site_phase_index` - Get phase index of the last site phase. * - :py:attr:`~first_bulk_phase_index` - Get phase index of the first bulk phase. * - :py:attr:`~last_bulk_phase_index` - Get phase index of the last bulk phase. * - :py:attr:`~number_surface_reactions` - Get the number of surface reactions. * - :py:attr:`~number_total_reactions` - Get the number of all reactions. * - :py:attr:`~phase_names` - Get list of phase names. * - :py:attr:`~site_species_names` - Set list of site species names. * - :py:attr:`~bulk_species_names` - Set list of bulk species names. * - :py:attr:`~first_site_species_index` - Get the global species index of the first site species. * - :py:attr:`~first_bulk_species_index` - Get the global species index of the first bulk species. * - :py:attr:`~last_site_species_index` - Get the global species index of the last site species. * - :py:attr:`~last_bulk_species_index` - Get the global species index of the last bulk species. * - :py:attr:`~surface_temperature` - Get surface material temperature. * - :py:attr:`~surface_area` - Get surface material area. .. tab-item:: Attributes .. list-table:: :header-rows: 0 :widths: auto * - :py:attr:`~num_element` - * - :py:attr:`~num_gas_species` - * - :py:attr:`~num_gas_reactions` - * - :py:attr:`~site_species_map` - * - :py:attr:`~bulk_species_map` - * - :py:attr:`~ESymbols` - * - :py:attr:`~num_site_phase` - * - :py:attr:`~num_bulk_phase` - * - :py:attr:`~first_site_phase` - * - :py:attr:`~last_site_phase` - * - :py:attr:`~first_bulk_phase` - * - :py:attr:`~last_bulk_phase` - * - :py:attr:`~nspecies_of_phase` - * - :py:attr:`~first_species_id_of_phase` - * - :py:attr:`~last_species_id_of_phase` - * - :py:attr:`~PhaseSymbol` - * - :py:attr:`~phase_map` - * - :py:attr:`~phases` - * - :py:attr:`~site_symbols` - * - :py:attr:`~bulk_symbols` - * - :py:attr:`~ncf_done` - * - :py:attr:`~sitewt_done` - * - :py:attr:`~bulkwt_done` - * - :py:attr:`~site_wt` - * - :py:attr:`~bulk_wt` - * - :py:attr:`~surftemp` - * - :py:attr:`~activearea` - Import detail ------------- .. code-block:: python from ansys.chemkin.core.chemistry import Material Property detail --------------- .. py:property:: material_index :type: int Get the surface material index. .. py:property:: number_phases :type: int Get the number of phases. .. py:property:: number_site_phases :type: int Get the number of site phases. .. py:property:: number_bulk_phases :type: int Get the number of bulk phases. .. py:property:: number_total_species :type: int Get the number of species in all phases. .. py:property:: number_site_species :type: int Get the total number of site species. .. py:property:: number_bulk_species :type: int Get the total number of bulk species. .. py:property:: first_site_phase_index :type: int Get phase index of the first site phase. .. py:property:: last_site_phase_index :type: int Get phase index of the last site phase. .. py:property:: first_bulk_phase_index :type: int Get phase index of the first bulk phase. .. py:property:: last_bulk_phase_index :type: int Get phase index of the last bulk phase. .. py:property:: number_surface_reactions :type: int Get the number of surface reactions. .. py:property:: number_total_reactions :type: int Get the number of all reactions. .. py:property:: phase_names Get list of phase names. .. py:property:: site_species_names Set list of site species names. .. py:property:: bulk_species_names Set list of bulk species names. .. py:property:: first_site_species_index :type: int Get the global species index of the first site species. .. py:property:: first_bulk_species_index :type: int Get the global species index of the first bulk species. .. py:property:: last_site_species_index :type: int Get the global species index of the last site species. .. py:property:: last_bulk_species_index :type: int Get the global species index of the last bulk species. .. py:property:: surface_temperature :type: float Get surface material temperature. .. py:property:: surface_area :type: float Get surface material area. Attribute detail ---------------- .. py:attribute:: num_element .. py:attribute:: num_gas_species .. py:attribute:: num_gas_reactions .. py:attribute:: site_species_map :type: dict[str, int] .. py:attribute:: bulk_species_map :type: dict[str, int] .. py:attribute:: ESymbols .. py:attribute:: num_site_phase .. py:attribute:: num_bulk_phase .. py:attribute:: first_site_phase :value: 0 .. py:attribute:: last_site_phase :value: 0 .. py:attribute:: first_bulk_phase :value: 0 .. py:attribute:: last_bulk_phase :value: 0 .. py:attribute:: nspecies_of_phase .. py:attribute:: first_species_id_of_phase .. py:attribute:: last_species_id_of_phase .. py:attribute:: PhaseSymbol :type: list[str] :value: [] .. py:attribute:: phase_map :type: dict[str, int] .. py:attribute:: phases :type: dict[str, SurfacePhase] .. py:attribute:: site_symbols :type: list[str] :value: [] .. py:attribute:: bulk_symbols :type: list[str] :value: [] .. py:attribute:: ncf_done :value: 0 .. py:attribute:: sitewt_done :value: 0 .. py:attribute:: bulkwt_done :value: 0 .. py:attribute:: site_wt .. py:attribute:: bulk_wt .. py:attribute:: surftemp :value: 300.0 .. py:attribute:: activearea :value: 0.0 Method detail ------------- .. py:method:: information() List the size information of the material. .. py:method:: get_site_specindex(symbol: str = '') -> tuple[int, int] Get the local and the global indices of a site species. .. py:method:: get_bulk_specindex(symbol: str = '') -> tuple[int, int] Get the local and the global indices of a bulk species. .. py:method:: get_surf_specindex(symbol: str = '', mode: str = 'normal') -> tuple[int, int, str] Get the local and the global indices and type of a surface species. .. py:method:: get_site_density() -> numpy.typing.NDArray[numpy.double] Get the site phase densities. .. py:method:: get_bulk_density() -> numpy.typing.NDArray[numpy.double] Get bulk species densities. .. py:method:: get_site_molar_weights() -> numpy.typing.NDArray[numpy.double] Get the site species molecular weights. .. py:method:: get_bulk_molar_weights() -> numpy.typing.NDArray[numpy.double] Get the bulk species molecular weights. .. py:method:: get_site_occupancy() -> numpy.typing.NDArray[numpy.int32] Get site species occupancy. .. py:method:: get_site_species_h(temp: Union[float, None] = None) -> numpy.typing.NDArray[numpy.double] Get site species enthalpy. .. py:method:: get_bulk_species_h(temp: Union[float, None] = None, pres: Union[float, None] = None) -> numpy.typing.NDArray[numpy.double] Get bulk species enthalpy. .. py:method:: get_bulk_species_cp(temp: Union[float, None] = None, pres: Union[float, None] = None) -> numpy.typing.NDArray[numpy.double] Get bulk species specific heat capacity. .. py:method:: material_species_composition(elemindex: int = -1, specindex: int = -1) -> int Get elemental composition of a species. .. py:method:: get_surface_reaction_parameters() -> tuple[numpy.typing.NDArray[numpy.double], numpy.typing.NDArray[numpy.double], numpy.typing.NDArray[numpy.double]] Get the Arrhenius reaction rate parameters. .. py:method:: set_surface_reaction_afactor(reaction_index: int, a_factor: float) Set the Arrhenius A-Factor of the given surface reaction. .. py:method:: get_surface_reaction_afactor(reaction_index: int) -> float Get the Arrhenius A-Factor of the given surface reaction. .. py:method:: set_surface_reaction_act_energy(reaction_index: int, act_energy: float) Set the Arrhenius activation energy of the given surface reaction. .. py:method:: get_surface_reaction_act_energy(reaction_index: int) -> float Get the Arrhenius activation energy. .. py:method:: get_surface_reaction_string(reaction_index: int) -> str Get the reaction string of the surface reaction.