Discontinuous Molecular Dynamics for Rigid Bodies: Applications

TL;DR

This paper demonstrates that discontinuous molecular dynamics for rigid bodies can accurately reproduce key properties of continuous-potential models while offering significantly improved computational efficiency, applicable to simple and complex molecular systems.

Contribution

The study introduces and validates a discontinuous molecular dynamics method for rigid bodies, showing its effectiveness and efficiency compared to traditional continuous-potential simulations.

Findings

Discontinuous MD reproduces structural and dynamical features of continuous models.

Discontinuous MD is 2 to 100 times more efficient than standard MD.

Qualitative agreement with continuous models for complex molecules like benzene.

Abstract

Event-driven molecular dynamics simulations are carried out on two rigid body systems which differ in the symmetry of their molecular mass distributions. First, simulations of methane in which the molecules interact via discontinuous potentials are compared with simulations in which the molecules interact through standard continuous Lennard-Jones potentials. It is shown that under similar conditions of temperature and pressure, the rigid discontinuous molecular dynamics method reproduces the essential dynamical and structural features found in continuous-potential simulations at both gas and liquid densities. Moreover, the discontinuous molecular dynamics approach is demonstrated to be between 2 to 100 times more efficient than the standard molecular dynamics method depending on the specific conditions of the simulation. The rigid discontinuous molecular dynamics method is also applied to a discontinuous-potential model of a liquid composed of rigid benzene molecules, and equilibrium and dynamical properties are shown to be in qualitative agreement with more detailed continuous-potential models of benzene. Qualitative differences in the dynamics of the two models are related to the relatively crude treatment of variations in the repulsive interactions as one benzene molecule rotates by another.