A molecular dynamics methodology for the;analysis of the effect of solvents on reaction kinetics and post reaction separation is presented. A model reaction between cyclopentadiene and methylacrylate is used to illustrate key issues such as product selectivity, rate enhancement and the post reaction separation of the product using liquid-liquid extraction techniques. Using Transition State theory as a basis, NVT ensembles are used to calculate excess Gibbs free energies and activity coefficients. The advantages and disadvantages of the use of this technique for a chemical engineering design tool are discussed and preliminary results for the separation stage are given.