Coarse-grained molecular dynamics simulation of thermal and mechanical behaviors of rocksalt

TL;DRAbstract

Coarse-grained molecular dynamics (CG-MD) is a multiscale method for concurrently coupling atomic subdomain and continuum subdomain in a nano/micro material system. In this study, we first present the theoretical framework of multiscale material modeling. Based on that, we derived two numerical algorithms: force-based coarse-grained molecular dynamics (FB-CG-MD) and stiffness-based coarse-grained molecular dynamics (SB-CG-MD). In the first case, we investigate the effect of mesh sizes on accuracy through the bending of a magnesium oxide (MgO) bar. The interatomic interaction of MgO is described by Coulomb–Buckingham potential. The result obtained by classical MD simulation is considered as the standard solution. From CG-MD simulations, we compare the results of different mesh sizes with the standard solution and the error tells the accuracy of both FB-CG-MD and SB-CG-MD. In the second case, we study the heat conduction problem of an MgO specimen, which is subdivided into two subdomains

Chat with Paper

AI Agents for this Paper