an increase in the extent of bridging of the Hg rather than to an increase in the extent of solvation. Analyses of plots of 6AS* vs. u and u+ reveal that in addition to the linear relationships found for solvent A', fairly linear ones also exist for solvent C ( r = 0.956 and 0.947, respectively). The values of p (-1.38) and p+ (-1.21) obtained from the correlation lines are 58% smaller than the...

The density (d), speed of sound (u) and electrolytic conductivity (Λ) for systems containing acetaminophen, ionic liquid {1-octyl-3-methyl imidazolium bromide, [OMIm] Br} and water have been measured at T = 293.15-308.15 K. The measured data have been applied to calculate, standard partial molar volume ( ), Hepler’s constant , apparent molar isentropic compressibility...

In this study, the substituent effect on the electronic, spectroscopic properties and thermodynamic parameters of neutral and oxidized states of ferrocylidene acetophenone complexes was investigated by adopting the hybrid meta exchange-correlation functional of M06-2X. The frontier orbitals and the highest occupied molecular orbitals–lowest unoccupied molecular orbitals gaps of the substituted ...

The use of aqueous alkali for the titration of esterolytic activity when the esters are dissolved in alcoholic solutions, results in an error due to changes in the ionization of the buffer. This is corrected by titrating with alkali in the same solvent as the substrate. Alcohols and other substances which change the dielectric strength of water modify the rate of hydrolysis of BAEE(1) and TSAME...

We consider resonant tunneling of electromagnetic waves through an optical barrier formed by dielectric layers with the frequency dispersion of their dielectric permiability. The frequency region between lower and upper polariton branches in these materials presents a stop band for electromagnetic waves. We show that resonance tunneling through this kind of barriers is qualitatevely different f...

A new approach termed Adaptive Solvent-Scaling (AdSoS) is introduced for performing simulations of a solute embedded in fine-grained (FG) solvent region itself surrounded by coarse-grained (CG) region, with continuous FG ? CG switching the resolution across buffer layer. Instead relying on distinct model, AdSoS scheme based models defined dimensional scaling factor s, accompanied an s-dependent...

The solute-solvent interactions of L-Cysteine and L-Methionine have been studied pH metrically in various concentrations (0.060.0% v/v) 1, 4-Dioxane-water mixture maintaining an ionic strength of 0.16 mol L-1 at ambient conditions. The protonation constants have been calculated with the computer program MINIQUAD75 and the best fit chemical models are selected based on statistical parameters. Li...

The repulsive interaction between oppositely charged macroions is investigated using Grand Canonical Monte Carlo simulations of an unrestricted primitive model, including the effect of inhomogeneous surface charge and its density, the depth of surface charge, the cation size, and the dielectric permittivity of solvent and macroions, and their contrast. The origin of the repulsion is a combinati...

Hydrogen fuel cells (FC) are considered essential for a sustainable economy based on carbon-free energy sources, but a major impediment are the costs. First-principles quantum mechanics (density functional theory including solvation) is used to predict how the energies and barriers for the mechanistic steps of the oxygen reduction reaction (ORR) over the fcc(111) platinum surface depend on the ...