Structure and Conformational Properties of a Short Polyaniline Chain in a Mixture of Water and Ionic Liquid [1-Ethyl-3-methyl-imidazolium][bistriflimide] Investigated by All-Atom Molecular Dynamics Simulations.

Abstract

Development of antifouling membranes for water treatment using conducting polymers and their composites is a fundamental strategy to mitigate the fouling. This manuscript presents an all-atom molecular dynamics simulations of a conducting polymer, polyaniline (PANI), immersed in an ionic liquids (ILs)-water mixtures. We have considered the ionic liquid 1-ethyl-3-methyl imidazolium bistriflimide, [EMIM]+[BIS]-. The two forms of polyaniline, emeraldine base (EB) and emeraldine salt (ES), were considered. Various intra- and intermolecular structural properties of PANI were analyzed, such as polymer chain radius of gyration Rg, radial distribution functions, and torsional angle distributions. The Rg of EB shows an increase, while the Rg of ES shows a decrease with an increase in the IL concentration. The backbone torsional angle probability distributions show a significant trans state for EB, while a combination of trans and gauche states was observed for ES. Similar supportive distributions were seen in the backbone angular distributions. Radial distribution functions between the carbon atoms at ortho and meta positions of the benzene ring on both ES and EB, as well as the amine group attached between two benzene rings, show an enhanced interaction with the ionic liquid compared to water. Anions have a dominant interaction with the polymer chain when compared to cations. The solvent accessible surface area (SASA) calculations were in accordance with the EB and ES structural properties. The SASA values are more favorable for ES than for EB. H-bond analysis shows a decrease in the number of H-bonds with water as the IL concentration increases.