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

Sheehan, M., and Sharratt, P.N. (2000) Predicting solvent effects on reactions and liquid-liquid equilibrium by computer simulation. Chemical Engineering Research and Design, 78 (8). pp. 1077-1083.

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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.

Item ID: 12813
Item Type: Article (Refereed Research - C1)
Keywords: thermodynamic modelling; molecular dynamics; reaction selectivity; liquid-liquid separation; Diels-Alder reaction
ISSN: 1744-3563
Date Deposited: 03 Jul 2012 05:50
FoR Codes: 09 ENGINEERING > 0914 Resources Engineering and Extractive Metallurgy > 091404 Mineral Processing/Beneficiation @ 100%
SEO Codes: 84 MINERAL RESOURCES (excl. Energy Resources) > 8498 Environmentally Sustainable Mineral Resource Activities > 849899 Environmentally Sustainable Mineral Resource Activities not elsewhere classified @ 100%
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