Class RateEquation

java.lang.Object

org.episteme.natural.chemistry.kinetics.RateEquation

public class RateEquation
extends Object

Chemical kinetics calculations.

Since:

1.0

Author:

Silvere Martin-Michiellot, Gemini AI (Google DeepMind)

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
static enum	RateEquation.Order	Rate law order enumeration.

Constructor Summary

Constructors

Constructor	Description
RateEquation()

Method Summary

Modifier and Type	Method	Description
static Real	activationEnergy(Real k1, Real T1, Real k2, Real T2)	Calculates activation energy from two rate constants.
static Real	arrhenius(Real A, Real Ea, Real T)	Arrhenius equation: k = A · exp(-Ea/(R·T))
static Real	eyring(Real T, Real deltaG_act)	Eyring equation (transition state theory). k = (k_B·T/h) · exp(-ΔG‡/(R·T))
static Real	firstOrderConcentration(Real A0, Real k, Real t)	First-order integrated rate law.
static Real	halfLife(Real A0, Real k, RateEquation.Order order)	Calculates half-life for different reaction orders.
static Real	rate(Real k, Real[] concentrations, Real[] orders)	Calculates reaction rate from rate constant and concentrations. rate = k * [A]^a * [B]^b * ...
static Real	secondOrderConcentration(Real A0, Real k, Real t)	Second-order integrated rate law. 1/[A] = 1/[A]₀ + k·t
static Real	zeroOrderConcentration(Real A0, Real k, Real t)	Zero-order integrated rate law.

Methods inherited from class Object

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

Constructor Details

RateEquation

public RateEquation()

Method Details

rate

public static Real rate(Real k,
 Real[] concentrations,
 Real[] orders)

Calculates reaction rate from rate constant and concentrations. rate = k * [A]^a * [B]^b * ...

zeroOrderConcentration

public static Real zeroOrderConcentration(Real A0,
 Real k,
 Real t)

Zero-order integrated rate law. [A] = [A]₀ - k·t

firstOrderConcentration

public static Real firstOrderConcentration(Real A0,
 Real k,
 Real t)

First-order integrated rate law. [A] = [A]₀ · exp(-k·t)

secondOrderConcentration

public static Real secondOrderConcentration(Real A0,
 Real k,
 Real t)

Second-order integrated rate law. 1/[A] = 1/[A]₀ + k·t

halfLife

public static Real halfLife(Real A0,
 Real k,
 RateEquation.Order order)

Calculates half-life for different reaction orders.

arrhenius

public static Real arrhenius(Real A,
 Real Ea,
 Real T)

Arrhenius equation: k = A · exp(-Ea/(R·T))

Parameters:

A - Pre-exponential factor

Ea - Activation energy (kJ/mol)

T - Temperature (K)

activationEnergy

public static Real activationEnergy(Real k1,
 Real T1,
 Real k2,
 Real T2)

Calculates activation energy from two rate constants.

eyring

public static Real eyring(Real T,
 Real deltaG_act)

Eyring equation (transition state theory). k = (k_B·T/h) · exp(-ΔG‡/(R·T))