MaterialDefinition

This class is an abstract representation of the target material of a collision. It is used, for example, in defining the geometry of Monte Carlo simulations. Materials are treated as ideal gases in goupil, meaning they are mixtures of non-interacting atoms. Therefore, a material is fully defined by its atomic composition.

Constructor

class MaterialDefinition(name, mass_composition=None, mole_composition=None)

Basic materials can be defined by their chemical formula, for example

>>> goupil.MaterialDefinition("H2O")
H2O

More sophisticated constructions are possible by explicitly defining the mass or mole composition as a sequence of weighted AtomicElement (or their corresponding str symbols), e.g

>>> goupil.MaterialDefinition(
...     name = "Water",
...     mole_composition = ((2, "H"), (1, "O"))
... )
...
Water

Composites, which are mixtures of different materials, may also be defined as

>>> goupil.MaterialDefinition(
...     name = "WetSand",
...     mass_composition = ((0.7, "SiO2"), (0.3, "H2O"))
... )
...
WetSand

Note

When explicitly defining the mass or mole composition of the material, it is also necessary to specify a name.

Attributes

MaterialDefinition.mass: float

The molar mass of the substance, expressed in grams per mole. For compounds, it is the sum of the molar masses of its constituent parts, and for mixtures, it is the average molar mass of its constituent parts. For instance

>>> H2O.mass
18.0167

MaterialDefinition.mass_composition: tuple[float, AtomicElement]

The composition of the material in terms of mass, represented as a tuple of AtomicElement with corresponding mass fractions.

MaterialDefinition.mole_composition: tuple[float, AtomicElement]

The material’s atomic composition, represented as a tuple of AtomicElement with corresponding mole fractions.

MaterialDefinition.name: str

A name that identifies the material and is used to index it in a MaterialRegistry.

Methods

MaterialDefinition.electrons() → ElectronicStructure

Calculates the electronic structure based on the atomic composition of the material.