chemistrylab.material module

The material construct signature:

Property:

• smiles (str): The smiles code of the material

• name (str): The name of the material.

• molar_mass (float): The average molar mass of the material.

• phase (str): The state of the material at the room temperature.

• dissolves_in (set): A set of smiles codes for materials this dissolves in

• polarity (float): The polarity of the material

• dissolved_components (dict): A dictionary of (smiles_code,mol) pairs of what / how much material(s) are dissociated when one mol of this material is dissolved.

• boiling_point_K (float): The material’s boiling point in Kelvin.

• melting_point_K (float): The material’s melting point in Kelvin.

• specific_heat_J_gK (float): The material’s specific heat capacity in Joules per gram*Kelvin

• enthalpy_fusion_J_mol (float): The material’s fusion enthalpy in Joules per mol

• enthalpy_vapor_J_mol (float): The material’s vaporization enthalpy in Joules per mol

• density_g_ml (dict): The material’s density in each phase in grams per mililitre

• color (float): Single channel color for the material (will be depricated)

• n (float): The material’s refractive index

• spectra_overlap (np.array): Spectral information of the material

• spectra_no_overlap (np.array): Alternative? spectral information of the material

class chemistrylab.material.Material(smiles, name, molar_mass, phase='l', dissolves_in={}, polarity=0, dissolved_components={}, boiling_point_K=10000000000.0, melting_point_K=0, specific_heat_J_gK=1.0, enthalpy_fusion_J_mol=1.0, enthalpy_vapor_J_mol=1.0, density_g_ml={'g': 1, 'l': 1, 's': 1}, color=0, n=1, spectra_overlap=None, spectra_no_overlap=None, mol=0)

Bases: object

all_dissolves_in()

Returns:

A generator of smiles codes representing the Materials this material dissolves in.

Return type:

Generator[str]

property boiling_point_K

property density_g_L

dissolve()

get_spectra_no_overlap()

get_spectra_overlap()

property heat_capacity_J_K

property is_solute

property is_solvent

property litres_per_mol

property melting_point_K

property molar_mass

ration(ratio)

Creates a new Material and moves ratio fraction of the mols to the new material :param ratio: Should be in [0,1] :type ratio: float

Returns

Material: a copy of the material with the moved mols.

property transmittance

property vapour_enthalpy_J

property volume_L

class chemistrylab.material.MaterialConstructor(kwargs: dict)

Bases: object

args_repr(pad=0)

String format the material info so it can be easily conostructed

get_args()

chemistrylab.material.from_smiles(smiles_string, mol=0)

Parameters:

• smiles_string (str) – The smiles code corresponding to the material.

• mol (float) – The amount of material in moles.

Returns:

An instance of the material specified by smiles_string, with it’s amount set to mol.

Return type:

Material

chemistrylab.material.register(*material_kwargs)

Add a material or list of materials to the materials registry.

The materials should either be represented via a tuple corresponding to construct_signature, or a dictionary with construct_signature’s items as keys.