Material Class Reference

A type used to represent a material composed of one or more substances. More...

#include <Material.hpp>

Public Member Functions
	Material (ChemicalSystem const &system)
	Construct a Material object.
auto	addSpeciesAmount (StringOrIndex const &species, double amount) -> void
	Add a given amount of an existing species in the chemical system to the material. More...
auto	addSpeciesAmount (StringOrIndex const &species, double amount, Chars unit) -> void
	Add a given amount of an existing species in the chemical system to the material. More...
auto	addSpeciesMass (StringOrIndex const &species, double mass, Chars unit) -> void
	Add a given mass of an existing species in the chemical system to the material. More...
auto	addSubstanceAmount (ChemicalFormula const &substance, double amount) -> void
	Add a given amount of a substance to the material. More...
auto	addSubstanceAmount (ChemicalFormula const &substance, double amount, Chars unit) -> void
	Add a given amount of a substance to the material. More...
auto	addSubstanceMass (ChemicalFormula const &substance, double mass, Chars unit) -> void
	Add a given mass of a substance to the material. More...
auto	addMaterialAmount (Material const &material, double amount) -> void
	Add a given amount of another material in this material. More...
auto	addMaterialAmount (Material const &material, double amount, Chars unit) -> void
	Add a given amount of another material in this material. More...
auto	addMaterialMass (Material const &material, double mass, Chars unit) -> void
	Add a given mass of another material in this material. More...
auto	add (String const &substance, double value, Chars unit) -> void
	Add a given amount or mass of a substance or existing species to the material. More...
auto	add (Material const &material, double value, Chars unit) -> void
	Add a given amount or mass of another material in this material. More...
auto	scaleAmount (double value, Chars unit) -> void
	Scale the amount of the material to a desired value. More...
auto	scaleMass (double value, Chars unit) -> void
	Scale the mass of the material to a desired value. More...
auto	scale (double value, Chars unit) -> void
	Scale the amount or mass of the material to a desired value. More...
auto	with (double value, Chars unit) const -> Material
	Return a copy of this material with scaled amount or mass. More...
auto	system () const -> const ChemicalSystem &
	Return the underlying chemical system in this material.
auto	substances () const -> const Pairs< ChemicalFormula, double > &
	Return the substances and their amounts in this material.
auto	species () const -> const Pairs< Index, double > &
	Return the chemical species (as indices) and their amounts in this material.
auto	componentAmounts () const -> ArrayXd
	Return the accumulated amounts of elements and electric charge in the material.
auto	elementAmounts () const -> ArrayXd
	Return the accumulated amounts of elements in the material.
auto	charge () const -> double
	Return the accumulated electric charge in the material.
auto	amount () const -> double
	Return the amount of the material as the sum of its substance amounts (in mol).
auto	mass () const -> double
	Return the mass of the material as the sum of its substance masses (in kg).
auto	molarMass () const -> double
	Return the molar mass of the material as the ratio of its mass and amount (in kg/mol).
auto	equilibrate () -> ChemicalState
	Perform a chemical equilibrium calculation on this material at 25 °C and 1 bar.
auto	equilibrate (const EquilibriumOptions &options) -> ChemicalState
	Perform a chemical equilibrium calculation on this material at 25 °C and 1 bar.
auto	equilibrate (const EquilibriumRestrictions &restrictions) -> ChemicalState
	Perform a chemical equilibrium calculation on this material at 25 °C and 1 bar.
auto	equilibrate (const EquilibriumRestrictions &restrictions, const EquilibriumOptions &options) -> ChemicalState
	Perform a chemical equilibrium calculation on this material at 25 °C and 1 bar.
auto	equilibrate (double T, Chars unitT, double P, Chars unitP) -> ChemicalState
	Perform a chemical equilibrium calculation on this material at given temperature and pressure.
auto	equilibrate (double T, Chars unitT, double P, Chars unitP, const EquilibriumOptions &options) -> ChemicalState
	Perform a chemical equilibrium calculation on this material at given temperature and pressure.
auto	equilibrate (double T, Chars unitT, double P, Chars unitP, const EquilibriumRestrictions &restrictions) -> ChemicalState
	Perform a chemical equilibrium calculation on this material at given temperature and pressure.
auto	equilibrate (double T, Chars unitT, double P, Chars unitP, const EquilibriumRestrictions &restrictions, const EquilibriumOptions &options) -> ChemicalState
	Perform a chemical equilibrium calculation on this material at given temperature and pressure.
auto	result () const -> const EquilibriumResult &
	Return the result of the chemical equilibrium calculation performed by equilibrate.
auto	initialState (double T, double P) const -> ChemicalState
	Return the initial chemical state that is used in the chemical equilibrium calculation performed by equilibrate. More...
auto	operator() (double value, Chars unit) const -> Material
	Return a copy of this material with scaled amount or mass (equivalent to with). More...

Detailed Description

A type used to represent a material composed of one or more substances.

Member Function Documentation

addSpeciesAmount() [1/2]

auto addSpeciesAmount	(	StringOrIndex const &	species,
		double	amount
	)		-> void

Add a given amount of an existing species in the chemical system to the material.

Parameters

species	The name or index of the species in the chemical system.
amount	The amount of the species (in mol)

Warning

An error is thrown if species is not the name or index of an existing species in the chemical system.

addSpeciesAmount() [2/2]

auto addSpeciesAmount	(	StringOrIndex const &	species,
		double	amount,
		Chars	unit
	)		-> void

Add a given amount of an existing species in the chemical system to the material.

Parameters

species	The name or index of the species in the chemical system.
amount	The amount of the species
unit	The amount unit

Warning

An error is thrown if species is not the name or index of an existing species in the chemical system.

addSpeciesMass()

auto addSpeciesMass	(	StringOrIndex const &	species,
		double	mass,
		Chars	unit
	)		-> void

Add a given mass of an existing species in the chemical system to the material.

Parameters

species	The name or index of the species in the chemical system.
mass	The mass of the species
unit	The mass unit

Warning

An error is thrown if species is not the name or index of an existing species in the chemical system.

addSubstanceAmount() [1/2]

auto addSubstanceAmount	(	ChemicalFormula const &	substance,
		double	amount
	)		-> void

Add a given amount of a substance to the material.

Parameters

substance	The chemical formula of the substance.
amount	The amount of the substance (in mol)

addSubstanceAmount() [2/2]

auto addSubstanceAmount	(	ChemicalFormula const &	substance,
		double	amount,
		Chars	unit
	)		-> void

Add a given amount of a substance to the material.

Parameters

substance	The chemical formula of the substance.
amount	The amount of the substance
unit	The amount unit

addSubstanceMass()

auto addSubstanceMass	(	ChemicalFormula const &	substance,
		double	mass,
		Chars	unit
	)		-> void

Add a given mass of a substance to the material.

Parameters

substance	The chemical formula of the substance.
mass	The mass of the substance
unit	The mass unit

addMaterialAmount() [1/2]

auto addMaterialAmount	(	Material const &	material,
		double	amount
	)		-> void

Add a given amount of another material in this material.

Parameters

material	The other material composing this material.
amount	The amount of the substance (in mol)

Warning

An error is thrown if material has elements not present in the chemical system of this material.

addMaterialAmount() [2/2]

auto addMaterialAmount	(	Material const &	material,
		double	amount,
		Chars	unit
	)		-> void

Add a given amount of another material in this material.

Parameters

material	The other material composing this material.
amount	The amount of the substance
unit	The amount unit

Warning

An error is thrown if material has elements not present in the chemical system of this material.

addMaterialMass()

auto addMaterialMass	(	Material const &	material,
		double	mass,
		Chars	unit
	)		-> void

Add a given mass of another material in this material.

Parameters

material	The other material composing this material.
mass	The mass of the substance
unit	The mass unit

Warning

An error is thrown if material has elements not present in the chemical system of this material.

add() [1/2]

auto add	(	String const &	substance,
		double	value,
		Chars	unit
	)		-> void

Add a given amount or mass of a substance or existing species to the material.

Parameters

substance	The chemical formula of the substance or the name of an existing species in the chemical system.
value	The amount or mass value of the added substance.
unit	The amount or mass unit (must be convertible to mol or kg).

Warning

An error is thrown if substance has elements not present in the chemical system of this material.

add() [2/2]

auto add	(	Material const &	material,
		double	value,
		Chars	unit
	)		-> void

Add a given amount or mass of another material in this material.

Parameters

material	The other material composing this material.
value	The amount or mass value of the added material.
unit	The amount or mass unit (must be convertible to mol or kg).

Warning

An error is thrown if material has elements not present in the chemical system of this material.

scaleAmount()

auto scaleAmount	(	double	value,
		Chars	unit
	)		-> void

Scale the amount of the material to a desired value.

This method will adjust the amounts of the material's substances to obtain the desired amount value.

Parameters

value	The desired amount of the material
unit	The amount unit

scaleMass()

auto scaleMass	(	double	value,
		Chars	unit
	)		-> void

Scale the mass of the material to a desired value.

This method will adjust the amounts of the material's substances to obtain the desired mass value.

Parameters

value	The desired mass of the material
unit	The mass unit

scale()

auto scale	(	double	value,
		Chars	unit
	)		-> void

Scale the amount or mass of the material to a desired value.

This method will adjust the amounts of the material's substances to obtain the desired amount or mass value.

Parameters

value	The desired amount or mass of the material
unit	The amount or mass unit (must be convertible to mol or kg).

with()

auto with	(	double	value,
		Chars	unit
	)		const -> Material

Return a copy of this material with scaled amount or mass.

Parameters

value	The desired amount or mass of the copied material
unit	The amount or mass unit (must be convertible to mol or kg).

initialState()

auto initialState	(	double	T,
		double	P
	)		const -> ChemicalState

Return the initial chemical state that is used in the chemical equilibrium calculation performed by equilibrate.

By accessing this initial chemical state, you can see how your material definition was used to construct an initial guess for the equilibrium calculation.

Parameters

T	The temperature for the initial chemical state (in K)
P	The pressure for the initial chemical state (in Pa)

operator()()

auto operator()	(	double	value,
		Chars	unit
	)		const -> Material

Return a copy of this material with scaled amount or mass (equivalent to with).

Parameters

value	The desired amount or mass of the copied material
unit	The amount or mass unit (must be convertible to mol or kg).

---

The documentation for this class was generated from the following file:

• Reaktoro/Utils/Material.hpp