Gas solubility in ionic liquids.

An all-atom force field for a class of the room temperature ionic liquids of the 1-alkyl-3-methylimidazolium cation family was developed. The model is based on the AMBER force field with modifications on several parameters. The refinements include three aspects. (1) The force coefficients of the bond and angle parameters were adjusted to fit the vibrational frequency data, from both experiment and ab initio calculations. (2) The parameters for two types of torsions, which are absent in the original AMBER, were obtained by fitting the torsion energy profiles depending on dihedral angles. (3) The results of the minimum interaction energies and geometries for several ion pairs, calculated from ab initio and the force field, respectively, are compared. Then, the van der Waals (VDW) diameter of a type of hydrogen atom (H5) is adjusted. To validate the force field, we performed molecular dynamics (MD) simulations for five RTILs. The predicted densities are in better agreement than those reported from other simu...

A refined force field for molecular simulation of imidazolium-based ionic liquids

The α-Fe2O3 with various morphologies has been successfully synthesized via an ionic liquid-assisted hydrothermal synthetic method. The samples are characterized by X-ray diffraction, Fourier transform infrared spectroscopy, field emission scanning electron microscope (FE-SEM), transmission electron microscopy, and high-resolution transmission electron microscopy. The results indicate that the as-prepared samples are α-Fe2O3 nanoparticles, mesoporous hollow microspheres, microcubes, and porous nanorods. The effects of the ionic liquid 1-n-butyl-3-methylimidazolium chloride ([bmim][Cl]) on the formation of the α-Fe2O3 with various morphologies have been investigated systematically. The proposed formation mechanisms have also been investigated on the basis of a series of FE-SEM studies of the products obtained at different durations. Because of the unique porous structure, the potential application in water treatment of the α-Fe2O3 porous nanorods was investigated. The UV−vis measurements suggest that the a...

Hematite (alpha-Fe2O3) with various morphologies: ionic liquid-assisted synthesis, formation mechanism, and properties.

http://alpha.chem.umb.edu/chemistry/Seminar/06-09%20WQE/PChem%20I.%20Qu.pdf

Recent developments in thermodynamics and thermophysics of non-aqueous mixtures containing ionic liquids. A review

A detailed thermodynamic analysis of [C4mim][BF4]+ water as a case study to model ionic liquid aqueous solutions

A volumetric and viscosity study for the mixtures of 1-n-butyl-3-methylimidazolium tetrafluoroborate ionic liquid with acetonitrile, dichloromethane, 2-butanone and N, N – dimethylformamide

Experimental data of densities and viscosities are presented for the mixtures of the ionic liquid 1-butyl-3-methylimidazolium hexaflurophosphate, [C4mim][PF6], with acetone, 2-butanone, 3-pentanone, cyclopentanone and ethyl acetate at 298.15 K. Based on these data, excess molar volumes, VmE, and excess logarithm viscosities, (lnη)E, have been determined for the binaries. It is shown that all values of VmE are negative but those of (lnη)E are positive. Interestingly, a minimum in VmE and a maximum in (lnη)E are observed at about the same mole fraction of the ionic liquid (x = 0.3) for every mixture investigated. Combined with the VmE data reported in literature, the effects of the [PF6]− and [BF4]− anions are compared. The results have been discussed in terms of the ion–dipole interactions of the cations of the ionic liquids with the organic compounds as well as their influence on the association of [C4mim]+ and [PF6]− in the ionic liquid.

Excess Molar Volumes and Excess Logarithm Viscosities for Binary Mixtures of the Ionic Liquid 1-Butyl-3-methylimidazolium Hexaflurophosphate with Some Organic Compounds

Apparent molar volumes VΦ,S and viscosity B-coefficients for d-(+)-glucose, d-(+)-galactose, d-(+)-xylose, and d-(−)-ribose in aqueous amino acid (glycine or l-alanine) solutions have been determined respectively from density and viscosity measurements at 298.15 K. Infinite-dilution apparent molar volumes for the saccharides in aqueous glycine or l-alanine solutions have been evaluated, together with the standard transfer volumes Δt of the saccharides from water to aqueous amino acid solutions. It is shown that values of transfer volumes and viscosity B-coefficients are positive and increase with increasing amino acid contents. Volumetric parameters indicating the interactions of saccharides with amino acids in water have been obtained from the transfer volumes of the saccharides. The interactions between saccharides and amino acids are discussed in terms of the structural interaction model and the stereo structure of monosaccharide molecules.

Volumetric and Viscosity Properties of Monosaccharides in Aqueous Amino Acid Solutions at 298.15 K

https://www.rsc.org/suppdata/gc/c0/c0gc00763c/c0gc00763c.pdf

Direct nucleophilic substitution reaction of alcohols mediated by a zinc-based ionic liquid

Extensive applications of ionic liquids (ILs) may result in their accumulation in the ecological environment and organisms. Although ILs are popularly called "green solvents", their toxicity, in fact, has been exhibited. Therefore the interaction of ILs with biomolecules is a cutting-edge research subject. Herein, the interactions of 1-butyl-3-methylimidazolium carboxylate ionic liquids ([C(4)mim][HCOO], [C(4)mim][CH(3)COO] and [C(4)mim][CH(3)CH(2)COO]) with glucose in water were studied for their volumetric properties, viscosity, conductivity and NMR spectra. Limiting apparent molar volumes (V(Φ, IL)(0)), viscosity B-coefficients, limiting molar conductivities (Λ(0)) and Walden products (Λ(0)η(0)) were evaluated for the ILs in glucose + water solutions. Volumetric interaction parameters were also obtained from the transfer volumes of the ionic liquids. The contributions of the solvent properties (B(1)) and the ionic liquid-solvent interactions (B(2)) to the B-coefficient were extracted, together with molar activation energies (Δμ(IL)(0≠)) of the ionic liquids for viscous flow of the aqueous glucose + IL solution. In addition, the (13)C and (1)H NMR spectra of methyl β-D-glucopyranoside and ILs in β-D-glucopyranoside + IL + D(2)O were studied. The NMR results show that no special and strong interactions were observed between glucopyranoside and the ILs. However, it was confirmed that the H2 on the imidazolium ring has more activity (acidity) than atoms H4 and H5. The macro-properties and their changes were also discussed in terms of the size, structure and solvation of the ILs and glucose.

Interactions of 1-butyl-3-methylimidazolium carboxylate ionic liquids with glucose in water: a study of volumetric properties, viscosity, conductivity and NMR

Kelei Zhuo

Papers

A volumetric and viscosity study for the mixtures of 1-n-butyl-3-methylimidazolium tetrafluoroborate ionic liquid with acetonitrile, dichloromethane, 2-butanone and N, N – dimethylformamide

Excess Molar Volumes and Excess Logarithm Viscosities for Binary Mixtures of the Ionic Liquid 1-Butyl-3-methylimidazolium Hexaflurophosphate with Some Organic Compounds

Volumetric and Viscosity Properties of Monosaccharides in Aqueous Amino Acid Solutions at 298.15 K

Direct nucleophilic substitution reaction of alcohols mediated by a zinc-based ionic liquid

Interactions of 1-butyl-3-methylimidazolium carboxylate ionic liquids with glucose in water: a study of volumetric properties, viscosity, conductivity and NMR