Accurate Multiscale Simulation of Frictional Interfaces by Quantum Mechanics/Green's Function Molecular Dynamics.

ABSTRACT: Understanding frictional phenomena is a fascinating fundamental problem with huge potential impact on energy saving. Such an understanding requires monitoring what happens at the sliding buried interface, which is almost inaccessible by experiments. Simulations represent powerful tools in this context, yet a methodological step forward is needed to fully capture the multiscale nature of the frictional phenomena. Here, we present a multiscale approach based on linked ab initio and Green's function molecular dynamics, which is above the state-of-the-art techniques used in computational tribology as it allows for a realistic description of both the interfacial chemistry and energy dissipation due to bulk phonons in nonequilibrium conditions. By considering a technologically relevant sy

SUBMITTER: Kajita S 

PROVIDER: S-EPMC10413868 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature