Class ChemicalReaction

java.lang.Object

org.episteme.natural.chemistry.ChemicalReaction

All Implemented Interfaces:

Serializable, Commented, ComprehensiveIdentification, Identified<Identification>, Named

Direct Known Subclasses:

BioChemicalReaction

public class ChemicalReaction
extends Object
implements ComprehensiveIdentification

Chemical reaction with equation balancing and stoichiometry.

Since:

1.0

Author:

Silvere Martin-Michiellot, Gemini AI (Google DeepMind)

See Also:

• Serialized Form

Constructor Summary

Constructors

Modifier	Constructor	Description
protected	ChemicalReaction(Map<String,Integer> reactants, Map<String,Integer> products, String equation)

Method Summary

Modifier and Type	Method	Description
Quantity<Frequency>	calculateRateConstant(Quantity<Temperature> temperature)	Calculates the reaction rate constant k using the Arrhenius equation. k = A * exp(-Ea / (R * T))
Map<String,Integer>	countProductAtoms()	Count atoms of each element on product side.
Map<String,Integer>	countReactantAtoms()	Count atoms of each element on reactant side.
Quantity<Energy>	getEnthalpy()
String	getEquation()
Quantity<Energy>	getGibbsFreeEnergy()
Identification	getId()	Returns the unique identifier of this entity.
Map<String,Integer>	getProducts()
Map<String,Integer>	getReactants()
Map<String,Object>	getTraits()	Returns the traits map for this entity.
boolean	isBalanced()	Check if the equation is balanced.
Quantity<Mass>	massToMass(String reactant, Quantity<Mass> massReactant, Quantity<Mass> reactantMW, String product, Quantity<Mass> productMW)	Calculate mass of product from mass of reactant.
static ChemicalReaction	parse(String equation)	Parse a chemical equation string.
void	setEnthalpy(Quantity<Energy> enthalpy)
void	setGibbsFreeEnergy(Quantity<Energy> gibbs)
void	setKinetics(Quantity<Energy> activationEnergy, Quantity<Frequency> preExponentialFactor)
Quantity<AmountOfSubstance>	stoichiometry(String reactant, Quantity<AmountOfSubstance> molesReactant, String product)	Calculate moles of product given moles of a limiting reactant.
String	toString()

Methods inherited from class Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, wait, wait, wait

Methods inherited from interface Commented

getComments, getTrait, setComments

Methods inherited from interface ComprehensiveIdentification

getName, getTrait, setName, setTrait

Constructor Details

ChemicalReaction

protected ChemicalReaction(Map<String,Integer> reactants,
 Map<String,Integer> products,
 String equation)

Method Details

getId

public Identification getId()

Description copied from interface: Identified

Returns the unique identifier of this entity.

Specified by:

getId in interface Identified<Identification>

Returns:

the identifier

getTraits

public Map<String,Object> getTraits()

Description copied from interface: ComprehensiveIdentification

Returns the traits map for this entity.

Specified by:

getTraits in interface Commented

Specified by:

getTraits in interface ComprehensiveIdentification

Returns:

the traits map

setGibbsFreeEnergy

public void setGibbsFreeEnergy(Quantity<Energy> gibbs)

getGibbsFreeEnergy

public Quantity<Energy> getGibbsFreeEnergy()

setKinetics

public void setKinetics(Quantity<Energy> activationEnergy,
 Quantity<Frequency> preExponentialFactor)

calculateRateConstant

public Quantity<Frequency> calculateRateConstant(Quantity<Temperature> temperature)

Calculates the reaction rate constant k using the Arrhenius equation. k = A * exp(-Ea / (R * T))

Parameters:

temperature - The temperature T.

Returns:

The rate constant k (in 1/s for first order).

parse

public static ChemicalReaction parse(String equation)

Parse a chemical equation string. Format: "2H2 + O2 -> 2H2O" or "CH4 + 2O2 = CO2 + 2H2O"

countReactantAtoms

public Map<String,Integer> countReactantAtoms()

Count atoms of each element on reactant side.

countProductAtoms

public Map<String,Integer> countProductAtoms()

Count atoms of each element on product side.

isBalanced

public boolean isBalanced()

Check if the equation is balanced.

stoichiometry

public Quantity<AmountOfSubstance> stoichiometry(String reactant,
 Quantity<AmountOfSubstance> molesReactant,
 String product)

Calculate moles of product given moles of a limiting reactant.

massToMass

public Quantity<Mass> massToMass(String reactant,
 Quantity<Mass> massReactant,
 Quantity<Mass> reactantMW,
 String product,
 Quantity<Mass> productMW)

Calculate mass of product from mass of reactant.

setEnthalpy

public void setEnthalpy(Quantity<Energy> enthalpy)

getEnthalpy

public Quantity<Energy> getEnthalpy()

getReactants

public Map<String,Integer> getReactants()

getProducts

public Map<String,Integer> getProducts()

getEquation

public String getEquation()

toString

public String toString()

Overrides:

toString in class Object