Using Molecular Simulations to Facilitate Design and Operation of Membrane-Based and Chiral Separation Processes

We provide a review of the contributions of molecular dynamics simulations to advance the fundamental understanding of factors that influence a wide range of separations of interest to the process industry. Molecular simulations have been used to contribute to two key purposes: (a) to provide a quick and inexpensive tool for carrying out preliminary screening to determine the suitability of a membrane for a target separation; (b) to understand, at the molecular level, the interactions that lead to the observed separations and often to understand and interpret anomalous observations. Here we provide examples of both, including osmosis and reverse osmosis, exchange of cations and separation of ions, separation of air and N2–CO2 mixtures using zeolite membranes, the effect of electric fields in membrane-based separation processes (electro-osmosis), and separations of liquid mixtures. Finally, we have also included separation of drug enantiomers using chiral stationary phases as an extension of these methods.