Large-scale simulation of graphene and structural superlubricity with improved smoothed molecular dynamics method

S Wang and LY Zhao and Y Liu, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 392, 114644 (2022).

DOI: 10.1016/j.cma.2022.114644

Smoothed molecular dynamics (SMD) method is an efficient atomic simulation method by introducing mapping strategy between atoms and one set of background mesh into molecular dynamics (MD) procedure. Much larger feasible time step can be adopted in SMD method because of the smoothing effect for high-frequency modes of motion. A dual-mesh SMD method is proposed to improve the accuracy of graphene simulation. The multiple-time-step (MTS) integration scheme is adopted for MD-SMD coupling and an adaptive scheme for identifying MD region is developed. An alternating load balancing strategy is proposed to ensure high parallel efficiency when the MTS coupling method is executed on parallel computers. The proposed method is validated with several typical examples of single-and multiple-layer graphene as well as the graphene structural superlubricity problems.(c) 2022 Elsevier B.V. All rights reserved.

Return to Publications page