gaspype.species_system

class gaspype.species_system(species, t_min=250, t_max=2000, backend='numpy', device=None)

Bases: object

A class to represent the thermodynamic data of a set of selected species. In contrast to a fluid_system the species can be gas phase species as well as condensed phase species (solids and liquids, see gaspype.species(condensed=True)), therefore it can not be used for fluids. A species_system with a single species can be used as substance for gaspype.activity.

species

List of selected species in the species_system

Type:

list[str]

elements

List of the elements of the species

Type:

list[str]

array_molar_mass

Array of the molar masses of the species in the species_system

Type:

FloatArray

array_species_elements

Array of the element composition of the species in the species_system. Dimension is: (number of species, number of elements)

Type:

FloatArray

array_atomic_mass

Array of the atomic masses of the elements in the species_system

Type:

FloatArray

np

Array namespace of the backend, used for all arrays and calculations of the species_system

Type:

ModuleType

device

JAX device of the arrays or None for the default device

Type:

Any

Instantiates a species_system.

Parameters:

• species (list[str] | str) – List of species names to be available in the constructed species_system (as list of strings or a comma separated string)

• t_min (int) – Lower bound of the required temperature range in Kelvin

• t_max (int) – Upper bound of the required temperature range in Kelvin

• backend (str | ModuleType) – Array library used for the species_system: ‘numpy’, ‘jax’ or the module of a NumPy compatible array library (e.g. jax.numpy)

• device (Optional[Any]) – Optional device for the JAX backend: A JAX device or a string like ‘cpu’, ‘gpu’ or ‘gpu:1’

get_species_cp(t)

Get the isobaric molar heat capacity for all species in the fluid system

Parameters:

t (float | ndarray[tuple[int, ...], dtype[float64]]) – Temperature in Kelvin (can be an array)

Return type:

ndarray[tuple[int, ...], dtype[float64]]

Returns:

Array with the heat capacities of each specie in J/mol/K

get_species_g_rt(t)

Get specific gibbs free energy divided by RT for all species in the fluid system (g/R/T == (h/T-s)/R )

Parameters:

t (float | ndarray[tuple[int, ...], dtype[float64]]) – Temperature in Kelvin (can be an array)

Return type:

ndarray[tuple[int, ...], dtype[float64]]

Returns:

Array of gibbs free energy divided by RT (dimensionless)

get_species_h(t)

Get the molar enthalpies for all species in the fluid system

Parameters:

t (float | ndarray[tuple[int, ...], dtype[float64]]) – Temperature in Kelvin (can be an array)

Return type:

ndarray[tuple[int, ...], dtype[float64]]

Returns:

Array with the enthalpies of each specie in J/mol

get_species_references()

Get a string with the references for all fluids of the fluid system

Return type:

str

Returns:

String with the references

get_species_s(t)

Get the molar entropies for all species in the fluid system

Parameters:

t (float | ndarray[tuple[int, ...], dtype[float64]]) – Temperature in Kelvin (can be an array)

Return type:

ndarray[tuple[int, ...], dtype[float64]]

Returns:

Array with the entropies of each specie in J/mol/K