Nomenclature
CNumber of species in the reacting systemkBBoltzmann constantKeqChemical equilibrium constantLSimulation box lengthNTotal number of moleculesNiInitial number of molecules of component i for a reaction stepPPressurePrxProbability of acceptance of a reaction stepP0Standard-state pressureTAbsolute temperatureUConfigurational energyVVolume of the simulation boxxiLiquid-phase mole fraction of component iXiTransformed liquid-phase mole fraction of component iyiVapor-phase mole fraction of component iYiTransformed vapor-phase mole fraction of component i
Greek symbols
αEwald sum convergence parameterχCorrection factor for the Lorentz–Berthelot combining ruleνiStoichiometric coefficient of component iView the MathML sourceStoichiometric coefficient of the reactionζReaction direction index
Subscripts
CoulCoulombicLJLennard-JonestTotal
Superscripts
(b)In the backward direction(c)By creation(d)By deletion(f)In the forward direction0Initial (in the feed)realReal-space contributionrecipReciprocal-space contributionselfSelf-interaction contribution