A computational study of the ion gels formed by biodegradable aliphatic CBNAILs and BN nanostructures

A molecular dynamics (MD) study on the behavior of some ion gels consists of two biodegradable aliphatic cholinium-based naphthenic acid ionic liquids (CBNAILs) confined in the BN nanostructures has been reported in this work. The structural and dynamical properties of these ILs between two h-BN nanosheets (h-BNNSs) as a function of intersheet separation were analyzed. Also, the confinement effects of these CBNAILs inside the BN nanotubes (BNNTs) as a function of nanotube diameter along with the solvation effects of these ILs outside the BNNTs were studied. The results of radial distribution functions (RDFs), number densities, charge densities, the number of hydrogen bonds, coordination numbers, mass density contours and also diffusion coefficients showed that how the structure and dynamics of these ILs changes under confinement conditions. Generally, the strength of ion-BN nanostructure interactions decreases with increasing nanopore size for both anions and cations and the dynamics of confined ions are slower than that of the bulk fluid, i.e. the ions move faster into the larger nanopores (h-BNNSs or BNNTs) than the smaller ones. The results have been compared with the recent studies of the adsorption of these ILs on one h-BN sheet and also with the behavior of confined aromatic CBNAILs. The results showed the ability of the biodegradable aliphatic CBNAILs to interact with BN nanosystems for developing specific applications such as super capacitors, lubricants, gas adsorption, dispersion of nanostructures, etc. (C) 2019 Elsevier B.V. All rights reserved.