岩石集料的分子动力学模拟分析

In this paper, SiO2 is used as the aggregate model and the molecular dynamics simulation method is used to simulate the microscopic wear behavior of rock samples. The Materials Studio software was used to build the initial model of the aggregate, According to the in file, the molecular dynamics simulation was carried out by using LAMMPS software, and the visualization and post-processing of the results were presented by VMD/OVITO software. In this study, we chose the periodic boundary conditions, COMPASS force field and Tersoff potential function, the NVE ensemble, and a temperature of 300K, Friction and impact between Fe ball and SiO2 substrate were simulated by molecular dynamics method , in order to analyze the microscopic properties of aggregates, which can reveal the essential reason of macro aggregate performance differences.