Dielectric Properties of Water: A Molecular Dynamics Study on the Effects of Molecule Count and Cutoff Radius

TL;DR

This study uses molecular dynamics simulations to analyze how the number of water molecules and cutoff radius affect dielectric properties, aiming to optimize simulation parameters for accurate water modeling.

Contribution

It systematically investigates the influence of molecule count and cutoff radius on water's dielectric properties using the FBA/ε model.

Findings

Dielectric constant varies with molecule number and cutoff radius.

Optimal cutoff radius identified for accurate property reproduction.

Simulation parameters significantly impact water property predictions.

Abstract

Currently, the study of systems confined within various materials, such as graphene and graphene oxide, for diverse applications such as water desalination, metal separation from water, battery cells, and high-efficiency capacitors, is very common. Among these systems, water is a prominent subject of investigation. Understanding the impact of the number of molecules and the optimal cutoff radius is essential in order to determine the parameters. This study investigates the dielectric properties of H2O in relation to both the number of molecules and the cutoff radius within the simulation cell. We employ the flexible water model FBA/$\epsilon$, known for its improved accuracy in reproducing water properties across various thermodynamic states. We range from 60 to 1372 molecules and use cutoff radius from 6 nm to 1.2 nm, encompassing a wide range of calculations to assess their impact on the simulation results, including critical properties like the dielectric constant, density, and phase change enthalpy.