ChemicalQuantity Class Reference

A class that provides a convenient way to retrieve chemical quantities. More...

#include <ChemicalQuantity.hpp>

Public Types
using	Function = std::function< double()>
	A type to describe a chemical quantity function.

Public Member Functions
	ChemicalQuantity ()=delete
	Disable the default ChemicalQuantity constructor. More...
	ChemicalQuantity (const ChemicalSystem &system)
	Construct a ChemicalQuantity instance from a ChemicalSystem object.
	ChemicalQuantity (const ReactionSystem &reactions)
	Construct a ChemicalQuantity instance from a ReactionSystem object.
	ChemicalQuantity (const ChemicalState &state)
	Construct a ChemicalQuantity instance from a ChemicalState object.
virtual	~ChemicalQuantity ()=default
	Destroy this ChemicalQuantity instance.
auto	system () const -> const ChemicalSystem &
	Return the chemical system of the ChemicalQuantity instance.
auto	reactions () const -> const ReactionSystem &
	Return the chemical reactions of the ChemicalQuantity instance.
auto	state () const -> const ChemicalState &
	Return the chemical state of the ChemicalQuantity instance.
auto	properties () const -> const ChemicalProperties &
	Return the chemical properties of the ChemicalQuantity instance.
auto	rates () const -> const ChemicalVector &
	Return the reaction rates of the ChemicalQuantity instance.
auto	tag () const -> double
	Return the tag variable of the ChemicalQuantity instance.
auto	update (const ChemicalState &state) -> ChemicalQuantity &
	Update the state of this ChemicalQuantity instance.
auto	update (const ChemicalState &state, double t) -> ChemicalQuantity &
	Update the state of this ChemicalQuantity instance.
auto	value (std::string str) const -> double
	Return the value of the quantity given as a formatted string.
auto	function (std::string str) const -> Function
	Return a created function that calculates the chemical quantity from a formatted string.
auto	operator() (std::string str) const -> double
	Return the value of the quantity given as a formatted string.

Detailed Description

A class that provides a convenient way to retrieve chemical quantities.

Here the term chemical quantity is used in a broad sense. It means any quantity for an element, species, or phase in a chemical system that can be calculated at a chemical state whose temperature, pressure, and mole amounts of all species are known.

In the example below, the volume of a phase named Gaseous and the pH of the aqueous phase (assuming both phases were defined in the chemical system) are retrieved:

ChemicalQuantity q(state);
 
const double vol = q["phaseVolume(Gaseous)"];
const double pH = q["pH"];

The table below shows all possible quantities that can be retrieved from a ChemicalQuantity instance. The first column, Quantity, lists the names of the quantities; the second column, Units, lists the default units of the quantity; and the third column, Example, lists the formatted strings needed to retrieve a quantity.

Quantity	Units	Example
temperature	kelvin	"temperature(units=celsius)"
pressure	pascal	"pressure(units=bar)"
volume	m3	"volume(units=cm3)"
activity	—	"activity(CO2(aq))"
activityCoefficient	—	"activityCoefficient(Na+)"
fugacity	bar	"fugacity(CO2(g))"
chemicalPotential	J/mol	"chemicalPotential(Cl-)"
elementAmount	mol	"elementAmount(Ca)"
elementAmountInPhase	mol	"elementAmountInPhase(Mg Aqueous)"
elementMass	kg	"elementMass(Fe units=g)"
elementMassInPhase	kg	"elementMassInPhase(C Gaseous)"
elementMolality	molal	"elementMolality(Cl units=mmolal)"
elementMolarity	molar	"elementMolarity(K units=mmolar)"
speciesAmount	mol	"speciesAmount(H2O(l))"
speciesMass	kg	"speciesMass(Calcite units=g)"
speciesMoleFraction	—	"speciesMoleFraction(HCO3-)"
speciesMolality	molal	"speciesMolality(Ca++)"
speciesMolarity	molar	"speciesMolarity(Mg++)"
phaseAmount	mol	"phaseAmount(Aqueous)"
phaseMass	kg	"phaseMass(Dolomite)"
phaseVolume	m3	"phaseVolume(Gaseous)"
pH	—	"pH"
pE	—	"pE"
Eh	volt	"Eh"
ionicStrength	molal	"ionicStrength"
fluidVolume	m3	"fluidVolume(units=liter)"
fluidVolumeFraction	—	"fluidVolumeFraction"
solidVolume	m3	"solidVolume(units=mm3)"
solidVolumeFraction	—	"solidVolumeFraction"
reactionRate	mol/s	"reactionRate(Dolomite units=mmol/hour)"
reactionEquilibriumIndex	—	"reactionEquilibriumIndex(Quartz)"
tag	—	"tag"
t	s	"t(units=minute)"
time	s	"time(units=year)"
progress	—	"progress"

Constructor & Destructor Documentation

ChemicalQuantity()

ChemicalQuantity ( )

delete

Disable the default ChemicalQuantity constructor.

This is to enforce the initialization of ChemicalQuantity instance with a ChemicalSystem instance.

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

• Reaktoro/Core/ChemicalQuantity.hpp
• Reaktoro/Core/ChemicalQuantity.cpp