Room temperature ionic liquids (RTILs) have attracted tremendous interest in recent years as promising media, which could be an alternative to the environmentpolluting, volatile common organic solvents. In this article, we focus on the studies of dynamic Stokes shift of the fluorescence spectra of dipolar solutes in RTILs. These studies throw light on the nature of solvation dynamics in media t...

The Poisson-Boltzmann implicit solvent (PB) is widely used to estimate the solvation free energies of biomolecules in molecular simulations. An optimized set of atomic radii (PB radii) is an important parameter for PB calculations, which determines the distribution of dielectric constants around the solute. We here present new PB radii for the AMBER protein force field to accurately reproduce t...

The analogue of the hydrophobic hydration is explored for Lennard-Jones solutions. The free energy of solvation and its temperature derivatives, both in the constant-pressure process and in the constant-volume process, are obtained numerically for a variety of the size and energy parameters for the solute-solvent Lennard-Jones potential. We identify in the parameter space a region in which the ...

Stabilities and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized (8,0) zigzag and (4,4) armchair carbon nanotubes (CNTs) complexes in water were studied using density functional theory (DFT) calculations. Two attachments namely the sidewall- and tip-attachments are considered for the model constructions. Calculations of the total electronic energy (Et) and ...

With the large dye molecules employed in typical studies of solvation dynamics, it is often difficult to separate the intramolecular relaxation of the dye from the relaxation associated with dynamic solvation. One way to avoid this difficulty is to study solvation dynamics using an atom as the solvation probe; because atoms have only electronic degrees of freedom, all of the observed spectrosco...

The recently discovered O(d; d) symmetry of the space of (slowly-varying) cosmo-logical string vacua in d + 1 dimensions is shown to be preserved in the presence of bulk string matter. The existence of O(d; d) conserved currents allows all the equations of string cosmology to be reduced to rst-order diierential equations. The perfect-uid approximation is not invariant under O(d; d) transformati...

The complexes of the fluorescence probe coumarin 153 with apomyoglobin and apoleghemoglobin are used as model systems to study solvation dynamics in proteins. Time-resolved Stokes shift experiments are compared with molecular dynamics simulations, and very good agreement is obtained. The solvation of the coumarin probe is very rapid with approximately 60% occurring within 300 fs and is attribut...

Preferential solvation in aromatic nucleophilic substitution reactions is discussed using a kinetic study complemented with quantum chemical calculations. The model system is the reaction of a series of secondary alicyclic amines toward phenyl 2,4,6-trinitrophenyl ether in aqueous ethanol mixtures of different compositions. From solvent effect studies, it is found that only piperidine is sensit...

The stepwise solvation-equilibrium model of Stokes and Robinson isused for a description of departures from ideality in ionic solutions. It is shown howto construct a thermodynamically consistent model including solvation effects. Sim-ple expressions are derived for the mean ion solvation number. The model is appliedto strong electrolyte solutions (pure water+salt and mixed aque...