Sharif Digital Repository

Molecular dynamics simulations of four ionic liquids (ILs) based on the [Tf2N] bis(trifluoromethanesulfonyl)imide anion, and imidazolium cations with different alkyl side chains have been performed. These simulations investigate the influence of butyl side chain elimination, tail amine functional addition, and C2 methylation on the dynamics and transport properties of this family of ionic liquids at 400 K. In our earlier work (J. Chem. Eng. Data, 2014, 59, 2834-2849), a suite of thermodynamic quantities and microscopic structures of these ILs were studied by classical molecular dynamics simulations and ab initio calculations. In this work, the dynamics of the ILs are studied by calculating... 

The solubility of hydrogen sulphide in three ionic liquids, viz. 1-hexyl-3-methylilmidazolium hexafluorophosphate ([hmim][PF6]), 1-hexyl-3-methylimidazolium tetrafluoroborate ([hmim][BF4]), and 1-hexyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide ([hmim][Tf2N]), at temperatures ranging from 303.15 K to 343.15 K and pressures up to 1.1 MPa were determined. The solubility values were correlated using the Krichevsky-Kasarnovsky equation and Henry's constants were obtained at different temperatures. Partial molar thermodynamic functions of solvation such as standard Gibbs free energy, enthalpy, and entropy were calculated from the solubility results. Comparison of the values obtained... 

This study has investigated the effect of carbon coating on the electrochemical performance of SnO2 Nanowires (NWs) as an electrode along with a bis (trifluoromethane) sulfonimide lithium (LiTFSI)-based electrolyte in a lithium-ion battery (LIB). The vapor-liquid-solid approach has been used to grow SnO2 NWs on the stainless steel mesh current collector. The obtained results have demonstrated that the utilization of the LiTFSI-based electrolyte improved the battery performance with the SnO2 NWs electrode over the LiPF6-based electrolyte. This may be due to the formation of a stable and thin solid electrolyte interphase layer. Since bare SnO2 NWs exhibit inferior cycling stability due to...