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

Polarizable molecular dynamics simulations are a fast progressing field in the scientific
research of ionic liquids. The fundamentals of polarizable simulations, as well as their …

The selection of high efficiency and environmental protection entrainer is the inevitable
requirement of extractive distillation sustainable development. According to the extraction …

Based on the structural designability of ionic liquids (ILs), 1, 8-diazabicyclo [5.4. 0] undec-7-
ene (DBU)-based ILs ([Bz-DBU] NTF 2) were designed and synthesized. Their physical …

Molecular dynamics simulations are performed for a test set of 20 aprotic ionic liquids to
investigate whether including an explicit polarizability model in the force field leads to higher …

将直馏石脑油分离为脂肪烃和芳烃有助于实现石脑油资源的优化利用, 溶剂萃取是芳烃/脂肪烃
分离的重要途径, 萃取剂的设计与优选对萃取过程至关重要. 实验探究了多种离子液体对**辛烷 …

Interactions between the ionic liquid (IL), 1-butyl-3-methylimidazolium thiocyanate
[BMIM][SCN], and two polycyclic aromatic hydrocarbons (PAHs), naphthalene (NPT) and …

The combustion of fossil fuels is an important source of air pollution due to the presence of
sulfur-based compounds. In this regard, a reliable atomistic forcefield is required in order to …

Binary mixtures of hydrocarbons and a thermally robust ionic liquid (IL) incorporating a
perarylphosphonium-based cation are investigated experimentally and computationally …

Deep eutectic solvents (DESs) have high viscosities, but known to be mitigated by addition
of suitable co-solvent. The effect of such co-solvent on the extraction efficiency of the hybrid …