Solvation of graphite oxide in water–methanol binary polar solvents

Equilibrium solvation in quadrupolar solvents.

We present a microscopic theory of equilibrium solvation in solvents with zero dipole moment and nonzero quadrupole moment (quadrupolar solvents). The theory is formulated in terms of autocorrelation functions of the quadrupolar polarization (structure factors). It can be therefore applied to an arbitrary dense quadrupolar solvent for which the structure factors are defined. We formulate a simp...

Subpicosecond resolution studies of solvation dynamics in polar aprotic and alcohol solvents

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 ...

Solvation dynamics in polar solvents and imidazolium ionic liquids: failure of linear response approximations

This study presents the large scale computer simulations of two common fluorophores, N-methyl-6oxyquinolinium betaine and coumarin 153, in five polar or ionic solvents. The validity of linear response approximations to calculate the time-dependent Stokes shift is evaluated in each system. In most studied systems linear response theory fails. In ionic liquids the magnitude of the overall respons...

Predicting Solvation Free Energies and Thermodynamics in Polar Solvents and Mixtures Using a Solvation-Layer Interface Condition

We demonstrate that with two small modifications, the popular dielectric continuum model is capable of predicting, with high accuracy, ion solvation thermodynamics in numerous polar solvents, and ion solvation free energies in water–co-solvent mixtures. The first modification involves perturbing the macroscopic dielectric-flux interface condition at the solute–solvent interface with a nonlinear...

Solvation of cyclopentadienyl and substituted cyclopentadienyl radicals in small clusters. II. Cyanocyclopentadienyl with polar solvents