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

This paper reviews the application of molecular modelling techniques for th e prediction of solvent effects on fundamental engineering processes. In pa rticular, the prediction of the effects of solvents on reaction kinetics an d liquid-liquid phase equilibrium are discussed. The product selectivity fo r a solvent sensitive Diels-Alder reaction between cyclopentadiene and meth ylacrylate is modelled in two solvents using molecular dynamics techniques. The relevant post-reaction phase separations are also modelled. Although a ccurate quantitative predictions were not made, the example illustrates the potential benefits and problems of molecular modelling for engineering app lications.