the conditional formal potential, e°′of methyldopa has been studied by cyclic voltammetry at the surface of activated glassy carbon electrode (agce) as the working electrode in different ph phosphate buffered solutions. the experimental standard redox potential, e°′, of methyldopa is obtained to be 0.72 mv versus she (standard hydrogen electrode). e°′ values have also been calculated with the a...

We derive a cluster expansion for the electric susceptibility kernel of a dielectric suspension of spherically symmetric inclusions in a uniform background. This also leads to a cluster expansion for the effective dielectric constant. It is shown that the cluster integrals of any order are absolutely convergent, so that the dielectric constant is well defined and independent of the shape of the...

We study the distribution of ions and water within a pore in a polarizable membrane, in the presence of a stiff polyelectrolyte threaded through the pore. In this system, which represents a typical situation during the translocation of DNA, the distribution of both the ions and the water molecules is affected by the induced charges on the surface of the polarizable nanopore. Specifically, the c...

Density functional theory is applied to ion-induced nucleation of polarizable multipolar molecules. The asymmetric nature of the ion–molecule interaction is shown to cause the sign preference in ion-induced nucleation. When the ion–molecule interaction is weak, the observed sign preference is consistent with that of the bare ion–molecule interaction potential and decreases with increasing super...

A new solvation model that combines discrete and continuum descriptions of the solvent has been developed. The discrete solvent molecules are represented by effective fragment potentials (EFP), while the continuum is represented by the Onsager model. This (EFP+Onsager) model has been applied to the relative stabilities of the neutral and zwitterionic forms of glycine. Other supermolecule-contin...

An efficient version of the polarizable continuum model for solvation has been implemented in the Gaussian density-functional-based code called deMon. Solvation free energies of representative compounds have been calculated as a preliminary test. The hydration effects on the reaction profile of the Clyq CH Cl a ClCH q Cly reaction and the thermodynamics of the 3 3 Menschutkin reaction have also...

New equations are derived and implemented for efficient and accurate computation of solvation energy derivatives for the conductor-like polarizable continuum model (C-PCM) and the isotropic integral equation formalism polarizable continuum model (IEF-PCM). Two new molecular surface tessellation procedures GEPOL-RT and GEPOL-AS that generate near continuous potential energy surfaces are proposed...

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...