A molecular simulation study is reported on glucose recovery from aqueous solutions by adsorption in metal-organic framework MIL-101. The F atom of MIL-101 is identified to be the most favorable adsorption site. Among three MIL-101-X (X = H, NH2 or CH3), the parent MIL-101 exhibits the highest adsorption capacity and recovery efficacy. Upon functionalization by -NH2 or -CH3 group, the steric hi...

The transformations of organic molecules with F-TEDA-BF(4) (1) were investigated in the hydrophilic ionic liquid (IL) 1-butyl-3-methyl-imidazolium tetrafluoroborate ([bmim][BF(4)], 2) and the hydrophobic IL 1-butyl-3-methyl-imidazolium hexafluorophosphate ([bmim][PF(6)], 3). The range of substrates included alkyl substituted phenols 4a-c, 9, 13, 1,1-diphenylethene (15), alkyl aryl ketones 19-22...

The volume change and sorption of CO2 of ionic liquids(ILs) were measured in a high pressure view cell under supercritical fluid condition. Imidazolium-based ILs such as 1-butyl-3-methylimidazolium hexafluorophosphate ([bmim][PF6]), 1-butyl-3-methyl-imidazolium tetrafluoroborate ([bmim][BF4]), and 1-octyl-3-methylimidazolium tetrafluoroborate ([omim][BF ]) were employed in this research. The ef...

The elimination of a hydrogen bond in imidazolium based ionic liquids which results in an increased melting point is investigated by means of static quantum chemical and molecular dynamics simulations.

Imidazolium-based chloride ionic liquids (ILs) have exhibited remarkable performance in several important applications such as biomass dissolution and extraction, but their large viscosity is a non-negligible problem. Adding molecular co-solvents into chloride ILs is effective in reducing viscosity; nevertheless, understanding of the accompanied change of thermodynamic polarity is quite few. Th...

The reaction of meta- and para-bromomethylene-azobenzenes with 1-methyl-imidazole yields the respective meta-/para-functionalized azobenzenes tagged with an imidazolium group. Similar reactions of ortho- and para-bromo-azobenzene with imidazole and successive quaternation with benzylbromide give the analogues, with an imidazolium group in ortho/para substituted azobenzenes. With the exception o...

Using molecular dynamics simulations, the melting points and liquid phase dynamic properties were studied for four alkyl-imidazolium-based ionic liquids, 1-n-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]), 1-n-butyl-2,3-dimethylimidazolium hexafluorophosphate ([BMMIM][PF6]), 1-ethyl-3-methylimidazolium hexafluorophosphate ([EMIM][PF6]), and 1-ethyl-2,3-dimethylimidazolium hexafluor...

The cation of the imidazolium-based ionic-liquid title salt, C(16)H(24)N(4) (2+)·2C(2)F(6)NO(4)S(2) (-), lies on a center of inversion; in the cation, the five-membered imidazolium ring is aligned at 84.4 (1)° with respect to the phenyl-ene ring; the angle at the methyl-ene C atom is 113.0 (2)°. In the anion, the negative charge formally resides on the two-coordinate N atom; the S-N-S angle at ...

Imidazolium salts are one of the most often used and investigated groups of ionic liquids (ILs). The research concerning their ecotoxicity comprised many test organisms representing different trophic levels; however, their impact on mixed cultures of microorganisms such as activated sludge has been hardly ever investigated. Thus, in this work, the effect of imidazolium ionic liquids on dehydrog...

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 tied to the imidazolium ring, while in the latter they move independently. We use femtosecond optical heterodyne-detected Raman-induced Kerr effect spectroscopy (OHD-RIKES) an...