ReactionMechanism (Episteme API Documentation)

java.lang.Object

org.episteme.natural.chemistry.kinetics.ReactionMechanism

public class ReactionMechanism extends Object

Represents a reaction mechanism composed of elementary steps.

Since:: 1.0
Author:: Silvere Martin-Michiellot, Gemini AI (Google DeepMind)

Constructor Summary

Constructors

Constructor

Description

ReactionMechanism()
Method Summary

Modifier and Type

Method

Description

void

addStep(ChemicalReaction step)

List<ChemicalReaction>

getElementarySteps()

ChemicalReaction

getRateDeterminingStep()

Identifies the rate-determining step (step with smallest rate constant k).

boolean

validatesOverallReaction(ChemicalReaction overall)

Checks if the sum of elementary steps matches the overall reaction.

Methods inherited from class Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Details
- ReactionMechanism
  
  public ReactionMechanism()
Method Details
- addStep
  
  public void addStep(ChemicalReaction step)
- getElementarySteps
  
  public List<ChemicalReaction> getElementarySteps()
- validatesOverallReaction
  
  public boolean validatesOverallReaction(ChemicalReaction overall)
  
  Checks if the sum of elementary steps matches the overall reaction.
  
  Parameters:
  
  overall - the expected overall reaction
  
  Returns:
  
  true if valid (currently a simplified check)
- getRateDeterminingStep
  
  public ChemicalReaction getRateDeterminingStep()
  
  Identifies the rate-determining step (step with smallest rate constant k). Assumes Standard Ambient Temperature (298.15 K).
  
  Returns:
  
  the slowest elementary step, or null if steps are empty or kinetics not set.