title: Electrostatic potential within the free volume space of imidazole-based solvents: insights into gas absorption selectivity.
abstract: In this work, a variety of molecular simulation tools are used to help characterize the selective absorption of CO2 and CH4 in imidazole-based solvents. We focus our efforts on a series of 1-n-alkyl-2-methyl-imidazoles and ether-functionalized imidazoles, over a temperature range from 293 to 353 K, and we perform detailed analysis of the free volume. We find that the electrostatic potential within the solvent free volume cavities provides a useful indication of the selective absorption of CO2 and CH4. The electrostatic potential calculation is significantly faster than the direct calculation of the chemical potential, and tests with the 1-n-alkyl-2-methyl-imidazoles and the ether-functionalized imidazoles indicate that this may be a useful screening tool for other solvents.
authors.affiliation: Department of Chemical & Biological Engineering, The University of Alabama , Tuscaloosa, Alabama 35487-0203, United States.
authors.forename: Haining
authors.initials: H
authors.lastname: Liu
authors.forename: Zhongtao
authors.initials: Z
authors.lastname: Zhang
authors.forename: Jason E
authors.initials: JE
authors.lastname: Bara
authors.forename: C Heath
authors.initials: CH
authors.lastname: Turner