Showing papers in "Journal of Molecular Liquids in 2006"

TL;DR: In this article, the Raman and infrared spectra of a series of 1-alkyl-3-methylimidazolium tetrafluoroborate ionic liquids (C2-4MIM][BF4) are reported and analyzed using Density Functional Theory (DFT) and RHF methods at the 6-311+G(2d,p) computational level.

TL;DR: In this article, the conductivity of a number of mixtures formed between ionic liquids and molecular liquids (ML) were investigated at several temperatures with the use of impedance spectroscopy.

TL;DR: In this paper, a comprehensive mixed-solvent electrolyte model has been extended to calculate liquid-liquid equilibria in water-organic salt systems and to predict speciation in strongly associating systems such as sulfuric acid/oleum in the entire concentration range.

TL;DR: In this article, the microscopic structures in ethanol-water binary mixtures were examined by analyzing the mass spectra of clusters generated through fragmentation of liquid droplets, from the effects of temperature and mixing ratios on the cluster structures.

TL;DR: In this article, the influence of some sodium salts (Na2SO4, NaCl, NaBr and NaNO3) on the pH of a citrate buffer (c = 0.025 M) and on the catalytic constants of horseradish peroxidase (HRP) is studied.

TL;DR: In this article, X-ray and neutron diffraction and molecular dynamics simulation studies were performed on 2.5 and 4.0 M aqueous solutions of calcium chloride, respectively.

TL;DR: In this paper, the pattern and dynamics of hydrogen bonds in liquid water were investigated by a quantum mechanical/molecular mechanical molecular dynamics (QM/MM MD) simulation at Hartree-Fock (HF) level of theory.

TL;DR: In this paper, the Bruggeman dielectric factor, Kirkwood correlation factor and the excess permittivity were determined for binary polar-polar liquid mixtures with propanoic acid.

TL;DR: A detailed investigation of the Raman “free” OH stretching band (3600 −3650 cm−1) of liquid alcohols has been performed in this paper, where relevant spectral features have been consistently explained taking into account the concomitant effect of both rotational isomerism and hydrogen bonding.

TL;DR: In this paper, the results of a joint investigation by dielectric and infrared spectroscopy into the ion association of LiClO4, NaClO 4, Mg(clO4)2 and Ca(ClO2ClO3+ triples) in acetonitrile solutions at 25°C were presented.

TL;DR: In this article, the proton distributions in slab simulations of models of characteristic aqueous pores in polymer electrolyte membranes utilized in low temperature hydrogen and direct methanol fuel cells were analyzed.

TL;DR: In this paper, the density of glycerol-water solutions is measured along a coexisting curve by using the pycnometer method in the range of temperatures from 293 to 363 K and in the ranges of concentration from 0.225 to 0.552 Mg.

TL;DR: In this paper, a model is presented which allows to choose optimal parameters for the performance of Verlet-and linked-cell lists in molecular dynamics simulations, which may be adjusted for maximum efficiency.

TL;DR: In this article, the authors measured the spin-lattice relaxation time of water molecules in aqueous mixtures of methanol, ethanol, and 1-propanol over a temperature range of 283-403 K.

TL;DR: In this paper, a modified ERAS (extended real associated solution) model incorporating tetramer cyclic species in addition to linearly associated species was applied for describing simultaneously the measured monomer concentration of n-butanol obtained from the IR spectra, the chemical shift of the hydroxyl proton of nbutanol (δOH) obtained from 1H NMR measurements, and experimental data of the molar excess enthalpy (HE).

TL;DR: In this paper, the authors derived the values of excess molar volumes, V E, deviations in isentropic compressibilities, Δ k s, and viscosities, Δ η, excess Gibbs free energy of activation of viscous flow, G ⁎ E, deviations in refractive indices, Δ n, and partial molar isentropy compressibility, K¯ 2 °, of aromatic hydrocarbons in TMP at infinite dilution.

TL;DR: In this paper, the authors introduce supercritical fluids as a domain in which fundamental and applied researches can strongly overlap, thereby offering an original approach to stimulate interdisciplinary cross-studies.

TL;DR: In this article, the authors presented densities, ρ, ultrasonic speeds, u, viscosities, η, and refractive indices, n, of pure benzyl alcohol (BA), benzene (B), chlorobenzene (CB), benzonitrile (BN), nitrobenzene (NB), and their binary liquid mixtures, with BA as a common component, over the whole composition range at 303.15 K.

TL;DR: In this paper, the composites containing fullerenes immobilized at nanosilica were used for the design of the molecular systems that can be effective agents in cancer photodynamic therapy.

TL;DR: In this paper, the intermolecular interactions between the components of the mixtures have been discussed in terms of the inter-layer interactions between mixtures of mesitylene with ethanol and propan-1-ol.

TL;DR: In this paper, the effect of hydrogen bonds on single-molecule properties was analyzed by studying the vibrational and librational motions of a molecule in terms of specific autocorrelation functions and their Fourier transforms.

TL;DR: In this article, a capillary flow technique was used to measure the viscosity of aqueous LiCl solutions from 0.0236 to 16.393 mol kg−1, 298.

TL;DR: In this paper, the authors reported small-angle and wide-angle neutron diffraction study compared to molecular dynamics simulation on water-acetonitrile system and found that the correlation length, as well as the density and concentration fluctuation have maximum around xan = 0.38.

TL;DR: In this article, the kinematic viscosities of binary mixtures of methylcyclohexane with some n-alkanes were measured over the complete composition range at the temperatures 29315 K, 29815 K and 30315 K and normal atmospheric pressure.

TL;DR: In this paper, the effects of temperature and some aqueous solutions of electrolytes consisting of ions in natural water on the chemical shifts of NMR of water (17 O NMR) have been measured.

TL;DR: Conductance, viscosity and density studies have been made on the solutions of trans-dichloro- bis (ethylenediamine) Co(III) chloride and trans- dibromo-bis (ethyleniamine), Co( III) bromide in different compositions of water at different temperatures as discussed by the authors.

TL;DR: In this article, it was shown that the universal validity of the 3 d-Ising model may not apply in phase transitions driven by long-range Coulomb forces, and that the critical properties of phase transitions of fluids and fluid mixtures agree with that of 3 d -Ising.

TL;DR: Reduced glutathione was a more potent inhibitor on peroxidase activity than l -cysteine, and inhibition was non-competitive and mixed type in both cases.

TL;DR: In this article, the authors measured the densities, ρ, and speeds of sound, u, of systems formed by 2-methoxyethanol, 2-ethoxy-ethanol (2ME) or 2-butoxy, (2BE) and dibutylether, and calculated excess molar volumes, VE, and deviations from the ideal behaviour of the thermal expansion coefficient, ΔαP, or of the isentropic and isothermal compressibilities, ΔκS and ΔκT.

TL;DR: In this article, a novel organogelators based on long chain substituted benzoic acid hydrazine which can form stable gels in bulk organic solvents and self-assemble into various microstructures in organogels phases is presented.