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

Abstract

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.

CrosslinkedPMIAultrafiltration membrane with enhanced permeability via incorporatingTMCmonomer

“…Many research has used the MD simulation method to study interaction force 55–60 . MD was settled by Material Studio to explore the affection of Cl − and TMC, which may impact the dissolving process of PMIA through hydrogen bonds in this work.…”

“…Many research has used the MD simulation method to study interaction force. [55][56][57][58][59][60] MD was settled by Material Studio to explore the affection of Cl À and TMC, which may impact the dissolving process of PMIA through hydrogen bonds in this work. The structure of the PMIA system, PMIA + Cl À , and PMIA + TMC system were built in a constant-pressure/constant-temperature (NPT) system in Figure 14.…”

Current Practices and Continuing Needs in Thermophysical Properties for the Chemical Industry

“…There are no redundant major unit operations in large chemical plants, and the entire production as well as the downstream supply chain can be limited by a poor design and the resulting under-performance of a single major equipment. Quality when purpose is not mission critical Sufficient reaction energies via formation energies (combined Benson's method and quantum density functional theory) 58 liquid viscosity (pure and mixtures), non-equilibrium molecular dynamics, 28,116 equilibrium molecular dynamics; 18,29 if shear-thinning, use non-equilibrium molecular dynamics 28,116 liquid thermal conductivity, pure and mixtures, non-equilibrium molecular dynamics (preferred) 117,118 diffusion coefficient, pure and mixtures 18,29 surface tension, pure and mixtures: planar, 119 droplets 120,121 saturated liquid density, heat of vaporization 122,123 liquid heat capacity and speed of sound 124 critical constants, pure 123,125,126 gas solubility 24,52 excess properties of mixtures: thermodynamic integration 127−129 liquid mixture activity coefficients (COSMO-RS/SAC) 34−37 vapor−liquid equilibrium 24,130 liquid−liquid equilibrium 131 bioseparations, chiral, chromatographic, simulated moving bed 66 Insufficient ideal gas properties (GC, missing groups) consistent critical constants and vapor pressure liquid viscosity (GC, CST) for small molecules only liquid density (GC, CST) at high temperatures thermal conductivity (CST, kinetic theory) at high temperatures diffusion (CST, kinetic theory) surface tension (CST, GC) a CST, corresponding states theory; GC, group contribution. Product properties for sales as well as for internal product development provide further technological advantage to a chemical and materials enterprise.…”

“…63 Articles by Lira et al, 46 Lira et al, 48 Fouad et al, 64 and Elliott 65 describe recent developments regarding Wertheim association theory. These are followed by articles on multisolvent electrolytes phase equilibrium by Wang et al, 111 Djamali, 67 and Yang et al, 68 physical property models for adsorption and nanopore, 69,70 molecular simulations for bioseparations, 66 mesoscale modeling of micellization and adsorption of surfactants, 71 use of micelle formation for bioseparations, 72 and non-electrolyte product properties. 73…”

Enhancement of separation performance for ofloxacin enantiomers by a biphasic recognition chiral extraction system

“…Zhao et al 43 elucidated the chiral recognition mechanism of flavanone enantiomers on polysaccharide‐based chiral stationary phases by using QM/MM and molecular dynamics (MD) simulations. Wang et al 15 investigated the molecular‐level understanding of the chiral recognition mechanism of valsartan enantiomers on chiral stationary phases using MD simulations. Thus, quantum chemistry calculation and MD simulation could play an important role in the investigation of ELLE mechanism.…”