The effect of solute-solvent interaction on molecular structure and reaction dynamics has been a target of intense studies in solution-phase chemistry, but it is often challenging to characterize the subtle effect of solute-solvent interaction even for the simplest diatomic molecules. Since the I2 molecule has only one structural parameter and exhibits solvatochromism, it is a good model system...

H/D isotope effect on the circular dichroism spectrum of methyl α-D-glucopyranoside in aqueous solution has been analyzed by multicomponent density functional theory calculations using the polarizable continuum model. By comparing the computational spectra with the corresponding experimental spectrum obtained with a vacuum-ultraviolet circular dichroism spectrophotometer, it was demonstrated th...

in this paper, the effects of several factors such as surfactant concentration, solute concentration, impeller speed and holdup on the mean drop diameter ( ) during emulsification have been studied in a single-stage mixer-settler extractor. a video technique has been developed in order to measure drop size distribution in the mixing chamber using a digital camera. the results show decreases wit...

solute transport processes are affected by soil pore water velocity distribution. pore size distribution, which can be used to infer pore water velocity distribution, can be estimated from a soil water retention curve (n). in this study, a solute breakthrough curve was simulated using soil hydraulic parameters in four different soils. to evaluate the proposed model, predictions were compared to...

The nucleation and growth of sol-gel derived TiO2 colloidal nanoparticles have been studied using  experiment and theory as well. In this study, the temperature effect on the formation of TiO2 nanoparticles was discussed and some effective parameters such as the supply rate of solute (Q0), the mean volumic growth rate of stable nuclei during the nucleat...

The study of diffusion in macromolecular solutions is important in many biomedical applications such as separations, drug delivery, and cell encapsulation, and key for many biological processes such as protein assembly and interstitial transport. Not surprisingly, multiple models for the a-priori prediction of diffusion in macromolecular environments have been proposed. However, most models inc...

A theoretical study is presented of the effect of a radially converging melt flow, which is directed away from the solidification front, on the radial solute segregation in simple solidification models. We show that the classical Burton-Prim-Slichter (BPS) solution describing the effect of a diverging flow on the solute incorporation into the solidifying material breaks down for the flows conve...

A dielectric continuum theory for the solvation of a polar molecule in a polar, polarizable solvent is tested using computer simulations of formaldehyde in water. Many classes of experiments, for example those which measure solvent-shifted vertical transition energies or electron transfer rates, require an explicit consideration of the solvent electronic polarization. Due to the computational c...

Measurements of diffusion and partitioning of solutes having molecular weights ranging 180-66 000 in PVA gel membranes with various crosslinking degree were carried out. With increasing solute size or decreasing number of average molecular weight between crosslinks of the membranes, both the solute permeability and partition coefficient decreased. In spite of similar solute sizes, the more hydr...

The onset of double diffusive convection in a binary viscoelastic fluid saturated porous layer, which is heated and salted from below in the presence of Soret effect is studied using both linear and nonlinear stability analyses. The linear theory is being related to the normal mode method. The modified Darcy law for the viscoelastic fluid of the Oldroyd type is used to model the momentum equati...