Predicting Solvent Effects on Reactions and Liquid-Liquid Equilibrium by Computer Simulation
作者： M. Sheehan , P.N. Sharratt
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摘要: This paper reviews the application of molecular modelling techniques for prediction solvent effects on fundamental engineering processes. In particular, solvents reaction kinetics and liquid-liquid phase equilibrium are discussed. The product selectivity a sensitive Diels-Alder between cyclopentadiene methylacrylate is modelled in two using dynamics techniques. relevant post-reaction separations also modelled. Although accurate quantitative predictions were not made, example illustrates potential benefits problems applications.
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