Studies of Ionogel Structure and its Electronic and Optical Characterization by ONIOM and other Hybrid Computational Approaches

Abstract

Gel polymer electrolytes (GPE) are emerging as imperative materials for applications in electrochemical devices. Now a day, ionic liquids are generally, incorporated in polymer matrices giving rise to an interesting class of materials ‘Ionogels’. Here, a computational approach is utilized to study the structural properties of an ionogel, which demonstrates the doping of ionic liquid in the polymethyl methacrylate polymer lattice. Here, Our own N-layered Integrated sub-atomic Orbital and sub-atomic Mechanics (ONIOM) were utilized for computation and to anticipate the conduct of 1-Butyl-1-methylpyrrolidinium bis(trifluoromethyl sulfonyl) imide in PMMA. The hypothetical review uncovered that the ionogel is sufficiently hard to shape a thermally stable gel polymer electrolyte.