Classical molecular dynamics simulations are a valuable tool to study the mechanisms that
dominate the properties of ionic liquids (ILs) on the atomistic and molecular level. However …

Computational simulations of ionic liquid solutions have become a useful tool to investigate
various physical, chemical and catalytic properties of systems involving these solvents …

The atomic charges for two ionic liquids (ILs), 1-n-butyl-3-methylimidazolium
hexafluorophosphate ([BMIM][PF6]) and 1-ethyl-3-methylimidazolium hexafluorophosphate …

In this paper we show by using static DFT calculations and classical molecular dynamics
simulations that the charge transfer between ionic liquid ions plays a major role in the …

Current bottlenecks in the large-scale commercial use of many ionic liquids (ILs) include
their high costs, low biodegradability, and often unknown toxicities. As a proactive effort to …

We introduce new coarse-grained models for two imidazolium-based ionic liquids, namely, 1-
butyl-3-methyl-imidazolium tetrafluoroborate [BMI][BF4] and 1-ethyl-3-methylimidazolium …

Quantitative prediction of physical properties of room temperature ionic liquids through
nonpolarizable force field based molecular dynamics simulations is a challenging task. The …

We develop ab initio force fields for alkylimidazolium-based ionic liquids (ILs) that predict the
density, heats of vaporization, diffusion, and conductivity that are in semiquantitative …

Dicationic ionic liquids have been attracting attention due to their high thermal storage
density, which is attributed to an increase in the number of cations. However, there is no …

Ionic liquids (ILs) are promising nonderivatizing solvents for the dissolution of cellulose and
lignin in biomass pretreatment processes, which are, however, retarded by sluggish …