Long range correction for multi-site Lennard-Jones models and planar interfaces

TL;DR

This paper introduces an efficient long-range correction method for multi-site Lennard-Jones models in planar systems, validated through simulations of various fluids, showing high accuracy and weak cutoff dependence.

Contribution

It presents a novel, efficient center-of-mass based long-range correction approach for multi-site Lennard-Jones models in planar geometries, improving accuracy and scalability.

Findings

High accuracy with weak cutoff dependence

Validated on CO2 and cyclohexane simulations

Comparable results to site-based correction and no correction

Abstract

A slab based long range correction approach for multi-site Lennard-Jones models is presented for systems with a planar film geometry that is based on the work by Janecek, J. Phys. Chem. B 110: 6264 (2006). It is efficient because it relies on a center-of-mass cutoff scheme and scales in terms of numerics almost perfectly with the molecule number. For validation, a series of simulations with the two-center Lennard-Jones model fluid, carbon dioxide and cyclohexane is carried out. The results of the present approach, a site-based long range correction and simulations without any long range correction are compared with respect to the saturated liquid density and the surface tension. The present simulation results exhibit only a weak dependence on the cutoff radius, indicating a high accuracy of the implemented long range correction.