(508c) Molecular Dynamics Study for the Removal of Dimethylsilanediol from Water Using Ionic Liquids As Extraction Agent
AIChE Annual Meeting
2020
2020 Virtual AIChE Annual Meeting
Engineering Sciences and Fundamentals
Thermophysical Properties and Phase Behavior III: Properties of Polar Compounds and Self-Assembly
Tuesday, November 17, 2020 - 8:30am to 8:45am
In this presentation, we will show our approach for using ionic liquids to decrease the solubility of DMSD relative to water. We consider two sets of ionic liquids with different cations combined with four environmentally friendly and biodegradable anions. The selection of ionic liquid, its aqueous concentration and temperature for the process follow a two-step strategy: First, an optimal ionic liquid is identified based on the ratio of the infinite dilute activity coefficients of DMSD and water in various ionic liquids by calculating the infinite dilute chemical potential from free-energy based molecular dynamics simulations. The interaction potential parameters between the ionic liquid and the solute are tuned to minimize the error between the predictions from molecular simulations and experimental measurements. The optimized set of parameters are then employed to predict concentration-dependent activity coefficients of water and DMSD in the optimal ionic liquid-water mixtures from molecular simulations at a range of temperatures. By computing the ratios of activity coefficients, the ionic liquid concentration and temperature are determined for the desired separation.