Combinatorial screening of ionic liquid extractant for removal of methanol from methylal

A combinatorial screening approach combining quantum chemical (QC) calculation and molecular dynamics (MD) simulation was presented for the selection of ionic liquid (IL) extractant to remove methanol from methylal. The thermodynamic properties of the distributional coefficient and selectivity were calculated by COSMO-RS based on QC calculation to qualitatively narrow down the IL candidates. The separation performance of these IL candidates was further evaluated through MD to determine the best IL extractant. Then, the methanol removal performance of the best IL was further evaluated by the liquid - liquid equilibrium experiments and the process simulation. Finally, the separation mechanism of the IL was investigated through QC calculations, wavefunction and MD analysis. The consistency between simulations and experiments indicates that this approach is a very useful tool to screen ILs for specific separation tasks. (c) 2021 Elsevier Ltd. All rights reserved.

Automated summary

This study introduced a combinatorial screening approach combining quantum chemical calculation and molecular dynamics simulation for selecting ionic liquid extractants to remove methanol from methylal. By calculating thermodynamic properties and evaluating separation performance, the best ionic liquid extractant was determined. The approach showed consistency between simulations and experiments, highlighting its usefulness for screening ILs for specific separation tasks.