Continuous dielectric permittivity II: An Iterative Method for Calculating the Polar Component of the Molecular Solvation Gibbs Energy Under a Smooth Change in the Dielectric Permittivity of a Solution

TL;DR

This paper introduces an iterative computational method to accurately determine the polar component of molecular solvation Gibbs energy as dielectric permittivity varies smoothly, enhancing modeling of solvation processes.

Contribution

It presents a novel iterative approach based on a local dielectric relationship to calculate solvation Gibbs energy under changing dielectric conditions.

Findings

The method effectively computes the polar solvation energy component.

It improves accuracy over previous models in variable dielectric environments.

The approach is applicable to complex solvation systems.

Abstract

An iterative method for calculating the polar component of the solvation Gibbs energy under a smooth change in dielectric permittivity, both between a substrate and a solvent and in a solvent is formulated on the basis of a previously developed model. The method is developed in the approximation of the local relationship D = \eps (r) E between the displacement vectors D and the electric field intensity E.