Molecular dynamics methodology for the study of the solvent effects on a concentrated Diels-Alder reaction and the separation of the post-reaction mixture

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