Martini Coarse-Grained Model for Poly(alkylimidazolium) Ionenes and Applications in Aromatic Compound Extraction
journal contributionposted on 2021-12-29, 15:39 authored by Gabriel D. Barbosa, C. Heath Turner
Ionenes are a class of ionic polymers in which the charged groups are incorporated within the polymer backbone. The combination of strong electrostatic interactions and the underlying molecular architecture can lead to a wide range of thermophysical behaviors, with applications ranging from gas separation membranes to electrochemical systems. In order to accelerate the investigation of these materials, we propose a coarse-grained molecular model for a poly(alkylimidazolium) ionene, based on the Martini 3 force field. Although all-atom molecular simulations of ionenes have been previously performed, to the best of our knowledge, coarse-grained models of imidazolium-based ionenes are yet to be developed or tested. We perform benchmark comparisons against all-atom molecular dynamics simulations, and then, we use the more computationally efficient coarse-grained model to investigate the ionene performance for the selective absorption of benzene from an octane–benzene mixture. Our results show good performance of poly(alkylimidazolium tetrafluoroborate) for benzene extraction from the mixture, in terms of selectivity and solubility.
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underlying molecular architecturestrong electrostatic interactionsperform benchmark comparisonsgas separation membranesatom molecular simulationscomputationally efficient coarsegrained molecular modelpoly ( alkylimidazoliumgrained modelgrained modelswide rangethermophysical behaviorsselective absorptionpreviously performedpolymer backbonemartini coarseionic polymersincorporated withinelectrochemical systemscharged groups