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...

Articles you may be interested in Mechanisms of solvation dynamics of polyatomic solutes in polar and nondipolar solvents: A simulation study Molecular dynamics study of solvation effects on acid dissociation in aprotic media Relaxation dynamics of a polar solvent cage around a nonpolar electronically excited solvent probe. A subpicosecond laser study AIP Conf. Transient solvation of polar dye ...

Density-functional and semiempirical quantum methods and continuum dielectric and explicit solvation models are applied to study the role of solvation on the stabilization of native and thio-substituted transphosphorylation reactions. Extensive comparison is made between results obtained from the different methods. For the semiempirical methods, explicit solvation was treated using a hybrid qua...

Steady-state and time-resolved Stokes shift data for the probe coumarin 153 in two imidazoles, six imidazolium-based ionic liquids, and several other solvents are presented. These results are consistent with our original suggestion (J. Phys. Chem. B 2004, 108, 10245-10255) that initial solvation is dominated by the organic moiety of the ionic liquid, and they show that for the imidazole-based l...

The ultrafast solvation dynamics of courmarin 314 (C314) molecules at the air/water interface has been shown to depend on their orientation with respect to the plane of the interface. A pump/second harmonic probe method using femtosecond laser pulses were used to measure the interface solvation dynamics. The pump light was S polarized, i.e., in the interface plane, or P polarized, i.e., in the ...

We develop a linear response theory of solvation of ionic and dipolar solutes in anisotropic, axially symmetric polar solvents. The theory is applied to solvation in polar nematic liquid crystals. The formal theory constructs the solvation response function from projections of the solvent dipolar susceptibility on rotational invariants. These projections are obtained from Monte Carlo simulation...

This paper reports the results of a variety of experiments carried out for understanding the solvation behavior of potassium thiocyanate in methanol–water mixtures. Electrical conductivity, speed of sound, viscosity, and FT-Raman spectra of potassium thiocyanate solutions in 5 and 10% methanol–water (w/w) mixtures were measured as functions of concentration and temperature. The conductivity and...

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...

A fast method for the calculation of residue contributions to protein solvation is presented. The approach uses the exposed polar and apolar surface of protein residues and has been parametrized from the fractional contributions to solvation determined from linear response theory coupled to molecular dynamics simulations. Application of the method to a large subset of proteins taken from the Pr...

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 ...