相关论文: Hydrogen Fluoride Capture by Imidazolium Acetate I…
This work describes the experimental and theoretical study of the nonlinear optical properties of the imidazolium cation based ionic liquids and the corresponding thermo-optical parameters. Experimental results of nonlinear optical…
In this study, we examined the thickness of the electrical double layer (EDL) in ionic liquids using density functional theory (DFT) calculations and molecular dynamics (MD) simulations. We focused on the BF4- anion adsorption from…
Industry uses various solvents in the processes of refrigeration and ventilation. Among them, the Ionic liquids (ILs) as the relatively new solvents, are known for their proven eco-friendly characteristics. In this research, a comprehensive…
Ammonia has strong poisoning effects on cathode catalyst layers of proton exchange membrane (PEM) fuel cells, but the poisoning mechanism is still unclear. In this study, all-atom molecular dynamics simulations are employed to investigate…
Three imidazolium-based ionic liquids of the type [Cnmim][NTf2] with varying alkyl chain lengths (n = 1, 2 and 8) at the 1 position of the imidazolium ring were studied applying IR, linear Raman, and multiplex CARS spectroscopy. The focus…
We argue that the kosmotropes remain strongly hydrated in the vicinity of a hydrophobic surface, while the chaotropes lose their hydration shell and can become adsorbed to the interface. The mechanism of adsorption is still a subject of…
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…
Surface active ionic liquids (SAILs) combine useful characteristics of both ionic liquids (ILs) and surfactants, hence are promising candidates for a wide range of applications. However, the effect of SAIL ionic structures on their…
Electron-induced chemistry in imidazole (IMI) clusters embedded in helium nanodroplets (with an average size of 2$\times$10$^5$ He atoms) has been investigated with high-resoluton time-of-flight mass spectrometry. The formation of both,…
The selective transport of trivalent rare earth metals from aqueous to organic environments with the help of amphiphilic "extractants" is an industrially important process. When the amphiphilic extractant is positively charged or neutral,…
Molecular dynamics simulations were employed to study the wetting behavior of nanoscale aqueous hydrophilic and hydrophobic Imidazolium based ionic liquid (IL) droplets on a solid graphite substrate subjected to the perpendicular electric…
Reliable force field (FF) is a central issue in successful prediction of physical chemical properties via computer simulations.
Carbon materials have a range of properties such as high electrical conductivity, high specific surface area, and mechanical flexibility are relevant for electrochemical applications. Carbon materials are utilised in energy…
This work aims to investigate the corrosion inhibition of the mild steel in the 1 M HCl solution by 1-octyl-3-methylimidazolium hydrogen sulphate 1-butyl-3-methylimidazolium hydrogen sulphate, and 1-octyl-3-methylimidazolium chloride, using…
We apply a new methodology in the force field generation (PCCP 2011, 13, 7910) to study the binary mixtures of five imidazolium-based room-temperature ionic liquids (RTILs) with acetonitrile (ACN). The investigated RTILs are composed of…
Ionic liquids are a special category of molten salts with melting points near ambient temperatures or by convention below 100 C. Owing to their numerous valuable physicochemical properties as bulk liquids, solvents, at surfaces and in…
Ion hydration and interfacial water play crucial roles in numerous phenomena ranging from biological to industrial systems. Although biologically relevant (and mostly smaller) ions have been studied extensively in this context, very little…
In this study, the suitability of zeolite as a possible medium for ammonium adsorption, desorption and recovery from wastewater was investigated. Specifically, batch adsorption and desorption studies with solutions enriched in NH$_4^+$ were…
We study the impact of primordial magnetic fields on the HI absorption from the Epoch of Reionization. The presence of these fields result in two distinct effects: (a) the heating of the haloes from the decay of magnetic fields owing to…
The radiation- and photo- chemistry of room temperature ionic liquids (ILs) composed of ammonium, phosphonium, pyrrolidinium, and imidazolium cations and bis(triflyl)amide, dicyanamide, and bis(oxalato)borate anions, have been studied using…