title: Molecular simulation of the thermophysical properties of N-functionalized alkylimidazoles.
abstract: Molecular simulations are used to probe the thermophysical properties of a series of N-functionalized alkylimidazoles, ranging from N-methylimidazole to N-heptylimidazole. These compounds have been previously synthesized, and their solvation properties have been shown to be potentially useful for CO(2) capture from industrial sources. In this work, we use first-principles calculations to fit electrostatic charges to the molecular models, which are then used to perform a series of molecular dynamics simulations. Over a range of different temperatures, we benchmark the simulated densities and heat capacities against experimental measurements. Also, we predict the Henry's constants for CO(2) absorption and probe the solvents' structures using molecular simulation techniques, such as fractional free volume analysis and void distributions. We find that our simulations are able to closely reproduce the experimental benchmarks and add additional insight into the molecular structure of these fluids, with respect to their observed solvent properties.
authors.affiliation: Department of Chemical and Biological Engineering, University of Alabama, Tuscaloosa, Alabama 35487-0203, United States. hturner@eng.ua.edu
authors.forename: C Heath
authors.initials: CH
authors.lastname: Turner
authors.forename: Alex
authors.initials: A
authors.lastname: Cooper
authors.forename: Zhongtao
authors.initials: Z
authors.lastname: Zhang
authors.forename: Matthew S
authors.initials: MS
authors.lastname: Shannon
authors.forename: Jason E
authors.initials: JE
authors.lastname: Bara
mesh_terms: D007093:Imidazoles / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D013696:Temperature
chemical_list: D007093:Imidazoles