Now showing items 1-6 of 6

• The importance of polarizability: comparison of models of carbon disulphide in the ionic liquids [C$_1$C$_1$im][NTf$_2$] and [C$_4$C$_1$im][NTf$_2$] ﻿

(Royal Society of Chemistry, 2016-06-01)
The local environment of CS$_2$ and in solution in two ionic liquids ([C$_1$C$_1$im][NTf$_2$] and [C$_4$C$_1$im][NTf$_2$]) are investigated by atomistic simulation and compared with that in neat CS$_2$. The intermolecular ...
• Lennard–Jones Lecture 2017<sup>*</sup><sup>*</sup> ﻿

(2018-02-01)
Some examples of the use of molecular dynamics simulation to study solutions of small molecules in ionic liquids are discussed. It is shown that electrostatic forces, while not the dominant solute–solvent interaction, ...
• A model with charges and polarizability for CS<inf>2</inf>in an ionic liquid ﻿

(2017-07-01)
© 2017, Indian Academy of Sciences. The environment of a solute molecule in an ionic liquid is likely to have large fluctuating electrostatic fields, and so the electrostatic properties of such a solute including its charge ...
• Molecular dynamics simulation of behavior of water in nano-confined ionic liquid-water mixtures ﻿

(Institute of Physics Publishing, 2016)
This work describes the behaviour of water molecules in 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid under nanoconfinement between graphene sheets. By means of molecular dynamics simulations, an adsorption ...
• An OHD-RIKES and simulation study comparing a benzylmethylimidazolium ionic liquid with an equimolar mixture of dimethylimidazolium and benzene ﻿

(Royal Society of Chemistry, 2015-03-05)
The principal difference between 1-benzyl-3-methyl-imidazolium triflimide [BzC1im][NTf2] and an equimolar mixture of benzene and dimethylimidazolium triflimide [C1C1im][NTf2] is that in the former the benzene moieties are ...
• Simulations of ionic liquids near charged walls ﻿

(2011-09-09)