Atomistic Modelling of Energy Dissipation in Nanoscale Gears

TL;DR

This paper reviews atomistic molecular dynamics simulations to understand energy dissipation and friction in nanoscale gears, providing insights into fundamental mechanisms at atomic resolution for molecular machinery design.

Contribution

It introduces a computational approach to study energy loss and rotational transmission in nanoscale gears, advancing understanding of nanoscale mechanical energy dissipation.

Findings

Identification of dominant energy dissipation channels in nanogears

Analysis of rotational transmission and friction in heterogeneous gear pairs

Insights into atomic-scale mechanisms of energy loss

Abstract

Molecule- and solid-state gears build the elementary constituents of nanoscale mechanical machineries. Recent experimental advances in fabrication technologies in the field have strongly contributed to better delineate the roadmap towards the ultimate goal of engineering molecular-scale mechanical devices. To complement experimental studies, computer simulations play an invaluable role, since they allow to address, with atomistic resolution, various fundamental issues such as the transmission of angular momentum in nanoscale gear trains and the mechanisms of energy dissipation at such length scales. We review in this chapter our work addressing the latter problem. Our computational approach is based on classical atom-istic Molecular Dynamics simulations. Two basic problems are discussed: (i) the dominant energy dissipation channels of a rotating solid-state nanogear adsorbed on a surface, and (ii) the transmission of rotational motion and frictional processes in a heterogeneous gear pair consisting of a graphene nanodisk and a molecular-scale gear.