Showing papers in "Journal of Molecular Liquids in 2000"

TL;DR: In this paper, a cylindrical cavity is created inside a vitreous silica cell with geometry and size similar to the pores of real Vycor glass, and simulations are performed at different hydration levels.

TL;DR: In this article, the authors measured the spin-lattice relaxation times (T1) of the 17O nucleus of a water molecule in guanidine hydrochloride, urea, and alkylated ureas at 25 °C.

TL;DR: In this paper, it is shown that the mode coupling theory can be used to interpret the dynamics of water molecules in confined media in terms of the Mode Coupling Theory, and results relative to hydration coupled dynamics in a parvalbumin protein and the relevance of this protein are presented.

TL;DR: In this article, non-pairwise-additive charge transfer delocalisation between molecular monomers and peptide fragments was demonstrated for the model compound N-Methylacetamide (NMA) and 310-helical structures.

TL;DR: In this paper, the concentration and the temperature dependences of 1H and 13C chemical shifts in NMR, together with the concentration dependence of the frequency for the CH stretching vibration band, were studied by examining the hydrophobic hydration in aqueous tertbutyl alcohol (TBA) mixtures.

TL;DR: In this article, the Dynamic Lattice Liquid (DLL) model for molecular rearrangements in liquids is discussed in application to both simple supercooled liquids and polymer melts.

TL;DR: In this paper, the effect of side substituents in a molecule of L-α-amino acids on the direct homogeneous interactions in water and the effect on the surrounding water molecules have been discussed.

TL;DR: The shape of the electric field is found to be a sensitive function of ionic conditions and the potential difference across the channel, in contrast to traditional theories that assume potential profiles (or rate constants) independent of experimental conditions.

TL;DR: In this article, a quantum cluster equilibrium (QCE) model for liquid ethanol, benzyl alcohol and 2,2-dimethyl-3-ethyl-polyphenol 3-pentanol (DMEP) is presented.

TL;DR: In this paper, the structure and topology of molecular clusters present in liquid methanol has been investigated by Reverse Monte Carlo (RMC) simulation, and the analysis of the existing molecular clusters, based on the O-O separation of the molecules, reveals that about 20% of molecules are monomers, about one third of the clusters contain cyclic unit, and most of the cycles are built up by either three of four molecules.

TL;DR: In this paper, a novel approach for the simulation of electron paramagnetic resonance (EPR) spectra was used to combine molecular dynamics (MD) simulations with experimental data, finding that experimentally detected changes of the nitroxide dynamics during the catalytic cycle of BR are consistent with a transient conformational change of helix F.

TL;DR: In this paper, the authors measured the viscosity of caffeine in water at four temperatures at 25, 30, 37 and 40°C, and found that the effect of caffeine on water structure is revealed through these parameters.

TL;DR: In this paper, a Landau-Ginzburg functional of two order parameters (charge-density φ and mass-density deviation η) is developed in order to yield a field theory relevant to ionic lattice gases as well as a family of off-lattice models of ionic fluids that go beyond the restricted primitive model (RPM).

TL;DR: In this article, small angle neutron scattering (SANS) experiments were performed to investigate the structure of micelle of n-octyl-β-glucoside, and Ellipsoidal and cylindrical models were applied to fit SANS data.

TL;DR: In this paper, the fractional Fokker-Planck equation is used as a model for dispersive transport under the influence of an external force field, and the Mittag-Leffler pattern of the mode-relaxation and the explicit solution of the dispersive analogue of the Ornstein-Uhlenbeck process are discussed.

TL;DR: In this article, structural and dynamics properties of aqueous NaCl 1M solution were studied from molecular dynamics simulation data obtained with 2117 rigid water molecules, 40 Na + and 40 Cl − at 293K.

TL;DR: In this paper, a computationally efficient molecular dynamics method, based on holonomic constraints, devised to estimate the rate constants of rare activated events of short duration is presented, where the process is described by a reaction coordinate ξ(r), a well-defined function in configuration space.

TL;DR: In this paper, the electrical conductivity of NaI solutions and the emf of the cell: glass electrode (Na)|NaI|AgI, Ag in mixtures of water with butan-1-ol in the range 0-1 mol% and 60-100 mol% have been measured at 298.15 K.

TL;DR: In this paper, the authors measured the intensity of the absorption bands in the visible region of parallel aligned samples and investigated the role of anisotropic solvent and ordinary solvent on the self-association of the guest molecules in solution without using polarised light.

TL;DR: In this paper, the densities of tetrabutylammonium perchlorate and tetraphenylborate solutions in N,N-dimethylacetamide, acetonitrile, triethylphosphate, and dimethyl sulphoxide have been measured over the whole electrolyte concentration range at 20, 25, and 30°C.

TL;DR: In this article, the dielectric properties of N-nitriles in methanol have been studied using Time Domain Reflectometry (TDR) technique, in the frequency range of 10 MHz to 10 GHz.

TL;DR: In this paper, the authors present results of Brownian dynamics simulations of NaCl/KCl mixtures for a total molality of 0.5 mol kg−1, including hydrodynamic interactions.

TL;DR: In this paper, the isentropic compressibilities, excess isentropy, and the speeds of sound deviations have been calculated for both the binary and ternary systems, from the experimental data.

TL;DR: In this article, the universal law of the complex susceptibility of non-polar dielectric materials was studied and it was shown that low-loss materials have a very low loss and also a nearly frequency-independent, or "flat" amplitudes.

TL;DR: In this article, the upconversion of photoexcited auramine (a diphenylaminemethane dye) in liquid solution is discussed and it is concluded that auramine undergoes a quasi-barrierless relaxation from an emissive state to a non-emissive excited state that decays to the ground state in about 30 ps.

TL;DR: In this paper, the MSA-MAL (mean spherical approximation - mass action law), an extended Bjerrum model, yields a reliable description of the measurements for moderate association mainly of electrostatic origin.

TL;DR: In this paper, a series of molecular dynamics simulations have been performed to study the solvation shell of Na+ and Cl− ions in acetonitrile Both structural and dynamic properties including reorientational and residence times, velocity autocorrelation functions, self-diffusion coefficients and spectral densities have been analyzed.

TL;DR: In this article, the conversion of activity coefficients and osmotic coefficients between the McMillan-Mayer (MM) framework and the Lewis-Randall (LR) framework is carefully investigated.

TL;DR: In this article, the interaction of the anions cyanide and thiocyanate with water has been investigated by using ab-initio calculated energies, and the potential functions and intramolecular force fields of intermolecular potential functions were derived.