Species Class Reference

A type used to represent a chemical species and its attributes. More...

#include <Species.hpp>

Classes
struct	Attribs
	The attributes of a Species object. More...

Public Member Functions
	Species ()
	Construct a default Species object.
	Species (const String &formula)
	Construct a Species object with given chemical formula (e.g., H2O, CaCO3, CO3--, CO3-2).
	Species (const Attribs &attribs)
	Construct a Species object with given attributes.
auto	clone () const -> Species
	Return a deep copy of this Species object.
auto	withName (String name) const -> Species
	Return a duplicate of this Species object with new name that uniquely identifies this species.
auto	withFormula (String formula) const -> Species
	Return a duplicate of this Species object with new formula (e.g., H2O, CaCO3, CO3--, CO3-2).
auto	withSubstance (String substance) const -> Species
	Return a duplicate of this Species object with new case insensitive substance name (e.g. WATER, CARBON-MONOXIDE).
auto	withElements (ElementalComposition elements) const -> Species
	Return a duplicate of this Species object with new elemental composition.
auto	withCharge (double charge) const -> Species
	Return a duplicate of this Species object with new electric charge attribute.
auto	withAggregateState (AggregateState option) const -> Species
	Return a duplicate of this Species object with new aggregate state.
auto	withFormationReaction (const FormationReaction &reaction) const -> Species
	Return a duplicate of this Species object with new formation reaction and new standard thermodynamic model. More...
auto	withStandardGibbsEnergy (real const &G0) const -> Species
	Return a duplicate of this Species object with new standard thermodynamic model. More...
auto	withStandardThermoModel (const StandardThermoModel &model) const -> Species
	Return a duplicate of this Species object with new standard thermodynamic model. More...
auto	withTags (const StringList &tags) const -> Species
	Return a duplicate of this Species object with new tags attribute.
auto	withAttachedData (Any data) const -> Species
	Return a duplicate of this Species object with new attached data whose type is known at runtime only.
auto	name () const -> String
	Return the name that uniquely identifies this species if provided, otherwise, its formula.
auto	formula () const -> ChemicalFormula
	Return the chemical formula of the species.
auto	repr () const -> String
	Return the name of the species and its chemical formula if name does not contain it (e.g., Calcite :: CaCO3).
auto	substance () const -> String
	Return the name of the underlying substance of the species if provided, otherwise, its formula without any suffix.
auto	elements () const -> const ElementalComposition &
	Return the elements that compose the species and their coefficients.
auto	charge () const -> double
	Return the electric charge of the species.
auto	aggregateState () const -> AggregateState
	Return the aggregate state of the species.
auto	reaction () const -> const FormationReaction &
	Return the formation reaction of the species.
auto	standardThermoModel () const -> const StandardThermoModel &
	Return the function that computes the standard thermodynamic properties of the species.
auto	tags () const -> const Strings &
	Return the tags of the species (e.g., organic, mineral).
auto	attachedData () const -> const Any &
	Return the attached data of the species whose type is known at runtime only.
auto	molarMass () const -> double
	Return the molar mass of the species (in kg/mol).
auto	standardThermoProps (real T, real P) const -> StandardThermoProps
	Calculate the primary standard thermodynamic properties of the species. More...
auto	props (real T, real P) const -> SpeciesThermoProps
	Calculate the complete set of standard thermodynamic properties of the species. More...
auto	props (real T, Chars unitT, real P, Chars unitP) const -> SpeciesThermoProps
	Calculate the complete set of standard thermodynamic properties of the species. More...

Detailed Description

A type used to represent a chemical species and its attributes.

Member Function Documentation

withFormationReaction()

auto withFormationReaction

(

const FormationReaction &

reaction

)

const -> Species

Return a duplicate of this Species object with new formation reaction and new standard thermodynamic model.

This method will also set the standard thermodynamic model of the species using the standard thermodynamic model assigned to the formation reaction. Use this method thus to assign a standard thermodynamic model to the Species object instead of using method withStandardThermoModel.

withStandardGibbsEnergy()

auto withStandardGibbsEnergy

(

real const &

G0

)

const -> Species

Return a duplicate of this Species object with new standard thermodynamic model.

This method exists for convenience only. Its use results in a standard thermodynamic model for this species in which its standard Gibbs energy is constant. All other standard thermodynamic properties are set to zero. For a more complete standard thermodynamic model, use method withStandardThermoModel or withFormationReaction, in case the thermodynamic model is based on reaction properties.

Parameters

G0	The constant standard Gibbs energy of the species (in J/mol).

withStandardThermoModel()

auto withStandardThermoModel

(

const StandardThermoModel &

model

)

const -> Species

Return a duplicate of this Species object with new standard thermodynamic model.

This method assigns a standard thermodynamic model for the computation of standard thermodynamic properties of the species at given temperature and pressure. Alternatively, methods withStandardGibbsEnergy and withFormationReaction can be used to indirectly assign a standard thermodynamic model to this species.

standardThermoProps()

auto standardThermoProps	(	real	T,
		real	P
	)		const -> StandardThermoProps

Calculate the primary standard thermodynamic properties of the species.

Parameters

T	The temperature for the calculation (in K)
P	The pressure for the calculation (in Pa)

Returns

The primary set of standard thermodynamic properties of the species.

props() [1/2]

auto props	(	real	T,
		real	P
	)		const -> SpeciesThermoProps

Calculate the complete set of standard thermodynamic properties of the species.

Parameters

T	The temperature for the calculation (in K)
P	The pressure for the calculation (in Pa)

Returns

The complete set of standard thermodynamic properties of the species.

props() [2/2]

auto props	(	real	T,
		Chars	unitT,
		real	P,
		Chars	unitP
	)		const -> SpeciesThermoProps

Calculate the complete set of standard thermodynamic properties of the species.

Parameters

T	The temperature for the calculation
unitT	The temperature unit for the calculation
P	The pressure for the calculation
unitP	The pressure unit for the calculation

Returns

The complete set of standard thermodynamic properties of the species.

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

• Reaktoro/Core/Species.hpp