Accelerated molecular dynamics simulation of low-velocity frictional sliding

TL;DR

This paper introduces accelerated molecular dynamics techniques, including hyperdynamics and parallel algorithms, to simulate low-velocity frictional sliding in AFM models, enabling closer alignment with experimental speeds.

Contribution

It applies hyperdynamics and parallel simulation methods to frictional sliding, extending MD time scales for more realistic low-velocity modeling.

Findings

Close agreement with conventional MD results validates the new methods.

The techniques enable simulation of sliding at speeds comparable to experiments.

The approach is tested on Lennard-Jones AFM models in 2D and 3D.

Abstract

Accelerated molecular dynamics (MD) simulations are implemented to model the sliding process of AFM experiments at speeds close to those found in experiment. In this study the hyperdynamics method, originally devised to extend MD time scales for non-driven systems, is applied to the frictional sliding system. This technique is combined with a parallel algorithm that simultaneously simulates the system over a range of slider positions. The new methodologies are tested using 2-dimensional and 3-dimensional Lennard-Jones AFM models. Direct comparison with the results from conventional MD shows close agreement validating the methods.