pytherm.stoichiometry module

Module for stoichiometric operations

pytherm.stoichiometry.extract_charges(substances: list[str])

pytherm.stoichiometry.get_charge_dict()

pytherm.stoichiometry.get_elements(substances) -> (<built-in function array>, <built-in function array>)

Extract elements from input array

Parameters:

substances – Input array with substances formulas

Returns:

Elements array, elements matrix

Return type:

np.array, np.array

Examples

>>> from pytherm import stoichiometry as sm
>>> components = ['CO2', 'CO', 'H2S']
>>> elements, elements_matrix = sm.get_elements(components)
>>> elements
['C' 'O' 'H' 'S']
>>> elements_matrix
[[1 1 0]
 [2 1 0]
 [0 0 2]
 [0 0 1]]

pytherm.stoichiometry.get_reaction_matrix(elements_matrix) → array

Generate reaction matrix from elements matrix Number of reaction = number of components - number of elements

Parameters:

elements_matrix – Elements matrix

Returns:

Reaction matrix

Return type:

nd.array

Examples

>>> from pytherm import stoichiometry as sm
>>> components = ['CH4', 'C2H6', 'C2H4', 'C2H2']
>>> elements, elements_matrix = sm.get_elements(components)
>>> r_mat = sm.get_reaction_matrix(elements_matrix)
>>> r_mat
>>> [[ 2. -2.  1.  0.]
... [ 4. -3.  0.  1.]]

pytherm.stoichiometry.reaction_to_str(reaction_vector, substances, sep='*')

Convert reaction vector to string

Parameters:

• reaction_vector – reaction vector

• substances – substances array

• sep – separator between coefficients and substances

Returns:

str reaction

Return type:

str

Examples

>>> from pytherm import stoichiometry as sm
>>> components = ['CH4', 'C2H6', 'C2H4', 'C2H2']
>>> reaction_vector = [ 2, -2,  1,  0]
>>> sm.reaction_to_str(reaction_vector, components)
2*C2H6 = 2*CH4 + 1*C2H4

pytherm.stoichiometry.str_to_reaction(reaction: str)

Convert string to reaction vector and substances vector

Parameters:

reaction –