Predicting solvent effects on reactions and liquid-liquid equilibrium by computer simulation

Abstract

This paper reviews the application of molecular modelling techniques for the prediction of solvent effects on fundamental engineering processes. In particular, the prediction of the effects of solvents on reaction kinetics and liquid-liquid phase equilibrium are discussed. The product selectivity for a solvent sensitive Diels-Alder reaction between cyclopentadiene and methylacrylate is modelled in two solvents using molecular dynamics techniques. The relevant post-reaction phase separations are also modelled. Although accurate quantitative predictions were not made, the example illustrates the potential benefits and problems of molecular modelling for engineering applications.