The model fluids containing hard ellipses (HEs) and Gay-Berne (GB) particles where their center is moving in one dimension and confined between two parallel walls with different interactions are investigated using Monte Carlo simulation, NVT ensemble. The dependency of fluid pressure with respect to the wall distances is studied. The oscillatory behaviors are seen in this quantity against ...

A proton NMR method for the determination of the solvation numbers of alkaline earth cations with dimethylsulfoxide (DMSO) in nitromethane as diluent is described. The method is based on the monitoring of the resonance frequency of DMSO protons as a function of DMSO to metal ion mole ratio while keeping the metal ion concentration constant. The average solvation number of cations at any...

a proton nmr method for the drtermination of salvation numbers of alkaline earth cations with hexamethyl phosphoramide (hmpa) in nitromethane (nm) as diluents is described. the method is based on monitoring the resonance frequency of hmpa protons as a function of hmpa / metal ion molar ratio at constant metalion concentration. the average salvation number of cations,  , at any hmpa / metal ion ...

the model fluids containing hard ellipses (hes) and gay-berne (gb) particles where their center is moving in one dimension and confined between two parallel walls with different interactions are investigated using monte carlo simulation, nvt ensemble. the dependency of fluid pressure with respect to the wall distances is studied. the oscillatory behaviors are seen in this quantity against wall ...

When a solid is dissolved in a solvent, it might dissociate or remain intact. If the former, it becomes solvated. This means that solvent molecules will form a solvent shell or solvation shell around the solute species. The number of such nearest neighbor solvent molecules is called the coordination number. Some examples, shown as snapshots from computer simulations of solvation, illustrate the...

Individual solvation numbers around the nickel(II) ion have been determined by titration Raman spectroscopy in N,N-dimethylformamide (DMF) and N,N-dimethylacetamide (DMA) mixtures at 298 K. The in-plane bending vibration (delta(O=C-N)) of DMF and the stretching vibration (v(N-CH3)) of DMA were used in the present analysis. These Raman bands of solvent molecules shift to higher frequencies upon ...

Differential geometry (DG) based solvation models are a new class of variational implicit solvent approaches that are able to avoid unphysical solvent-solute boundary definitions and associated geometric singularities, and dynamically couple polar and non-polar interactions in a self-consistent framework. Our earlier study indicates that DG based non-polar solvation model outperforms other meth...

Titration Raman spectroscopy has been developed for studying the solvation structure of metal ions in solution. The method affords us the solvation number, and the value thus obtained in neat solvents is in good agreement with that determined by EXAFS. The method is then applied to solvent mixtures, and the individual solvation number for each solvent is extracted. In a solvent mixture of N,N-d...

The solvation of alanine is investigated, with a focus on adding a sufficient number of discrete water molecules to determine the first solvation shell for both the nonionized (N) and zwitterionic (Z) forms to converge the enthalpy of solvation and the enthalpy difference for the two forms of alanine. Monte Carlo sampling was employed using the generalized effective fragment potential (EFP) met...

The aim of this communication was to expand the results of numerical analyses performed by Sun et al. on their experimental solubility of fenofibrate in aqueous mixtures of ethanol and acetone at 298.15 K, in terms of the evaluation of the preferential solvation of this compound by the organic solvents and water in the saturated mixtures based on the inverse Kirkwood-Buff integrals (IKBI). ...