Theoretical Models in High Pressure Reaction Kinetics: from Empirical Correlations to Molecular Dynamics

抄録

A variety of theoretical methods is currently available for the analysis of the effects of high pressures on reaction kinetics, ranging from simple empirical correlations to sophisticated molecular dynamics simulations. Most of them operate within the framework of the transition state theory where the concept of activation volume naturally emerges as the pressure derivative of the activation Gibbs energy. Different models of activation volumes are discussed, as well as the effects of high pressures on reaction profiles, temperature-dependent effects of high pressures, and effects of equilibrium and nonequilibrium solvation.