Discrete Charge Effects on an Infinitely Long Cylindrical Rod Model

TL;DR

This paper introduces two methods to calculate the electrostatic potential around a discretely charged cylindrical rod, compares theoretical RDFs with MD simulations, and shows how charge and size influence thermodynamics.

Contribution

It presents novel methods for potential calculation around discretely charged rods and links these to RDFs and thermodynamic properties.

Findings

Charge and size parameters significantly affect RDF shape.

Theoretical RDFs align with MD simulation data.

Potential methods improve understanding of electrostatics in rod models.

Abstract

Two methods for determining the potential (\psi) around a discretely charged rod have been devised. The methods utilize the potential around the continuously charged rod (\bar{\psi}) as the reference where \bar{\psi} isdetermined by the Poisson-Boltzmann equation. The potential data are used to determine the theoretical radial distribution function (RDF) which is compared with MD simulation data. It is shown that the magnitude of the charge and size parameters very strongly affects the shape of the RDF's and consequently the thermodynamics.