Coarse-grained molecular dynamic model and wettability simulation of graphite materials

Abstract

Although progress has been made in high-performance computing, there are still limitations on temporal and spatial scales of molecular dynamic calculations. A major issue in molecular dynamic (MD) simulations is the computational cost, and coarse-grained methods can save computational costs and accelerate calculations by reducing the degrees of freedom in the system. This method takes a selected group of representative atoms in the atomic microstructure as a bead and uses the proportional relationship of atomic scale atomic potentials in MD simulation to define the interaction between beads and solve the motion equation of beads. This article proposed a coarse-grained potential for graphite based on the modification of Airebo potential, with an n3: 1 mapping, and established a corresponding n3: 1 coarse-grained model, where one bead represents the number of n3 atoms. The results indicated that the coarse-grained model well reflected the basic thermal and mechanical properties of graphite. In addition, this article also proposed a coarsening method for the Lennard–Jones (L–J) potential function parameters and established a coarse-grained wetting model with n = 2. The results indicate that the coarse-grained wetting model can effectively predict the wetting performance of copper droplets on graphite in only 60% of the time using the all-atom model. The coarsening potential function and model proposed in this article are also applicable to graphite with rough surfaces. It can be anticipated that coarse-grained molecular dynamics methods will have more applications in the future, as they can handle large-scale calculations more quickly.