1-烷基-3-甲基咪唑四氟硼酸盐离子液体材料色散的实验与计算研究

离子液体驱动的脂质膜结构重组与纳米畴涌现

Structural Reorganizations and Nanodomain Emergence in Lipid Membrane Driven by Ionic Liquids

本研究探讨咪唑类离子液体对DPPC模型细胞膜结构的影响，发现长链离子液体DMIM[Br]能在膜内形成纳米畴并增加渗透性，其与细胞毒性直接相关，为设计更安全的离子液体提供了依据。

Molecular Dynamics Simulation of Imidazolium CnMIM-BF4 Ionic Liquids using a Coarse Grained Force-Field

Ionic Liquids feature thermophysical properties that are of interest in solvents, energy storage materials and tenable lubrication applications. Recently, a series of coarse grained (CG) models was developed to investigate 1-ethyl-3-methylimidazolium tetrafluoroborate [C2MIM][BF4] and 1-butyl-3-methylimidazolium hexafluorophosphate [C4MIM][PF6] ionic liquids. Building on these CG models we derive force-fields to investigate the [C_{2-8}MIM] [BF4] family of ionic liquids, as a starting step for systematic investigations of lubrication under nanoconfinement conditions. The simualted equation of …

The Affinity of the Sulfate- and Ether-Containing Surface-Active Ionic Liquids to Carbon Dioxide, Hydrogen Fluoride, Hydrogen Sulfide, and Water

The development of novel task-specific ionic liquids (ILs) represents an essential challenge in modern organic and physical chemistries. Recently we reported surface-active ILs contained the two well-known organic cations (1-butyl-3-methylimidazolium and tetrabutylammonium) and the two surface-active anions (lauryl sulfate, lauryl ether sulfate). In the present work, we investigate the affinity of these ionic compounds to the selected small molecules that exhibit practical implications: water, hydrogen fluoride, hydrogen sulfate, and carbon dioxide. We identified that the sulfate group, the et…

关于离子液体中双电层厚度的研究

On the thickness of the double layer in ionic liquids

本研究结合DFT计算与MD模拟，探究离子液体双电层厚度，分析Au(111)表面BF4-吸附及亥姆霍兹模型电容特性，考察多层EDL模型，为双电层是单/多离子层厚度的讨论提供依据。

Molecular dynamics simulation of behaviour of water in nano-confined ionic liquid--water mixtures

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 of water molecules at the graphene surface is studied. A depletion of water molecules in the vicinity of the neutral and negatively charged graphene surfaces and their adsorption at the positively charged surface are observed in line with the preferential hydration of the ionic liquid anions. The findings are appropriately described using a two-level statistical model. The conf…

Revisiting Imidazolium Based Ionic Liquids: Effect of the Conformation Bias of the [NTf$_{2}$] Anion Studied By Molecular Dynamics Simulations

We study ionic liquids composed 1-alkyl-3-methylimidazolium cations and bis(trifluoromethyl-sulfonyl)imide anions ([C$_n$MIm][NTf$_2$]) with varying chain-length $n\!=\!2, 4, 6, 8$ by using molecular dynamics simulations. We show that a reparametrization of the dihedral potentials as well as charges of the [NTf$_2$] anion leads to an improvment of the force field model introduced by Köddermann {\em et al.} [ChemPhysChem, \textbf{8}, 2464 (2007)] (KPL-force field). A crucial advantage of the new parameter set is that the minimum energy conformations of the anion ({\em trans} and {\em gauche}), …