关键词: 代数法, 基于事件驱动分子动力学, 碰撞检测, 计算机模拟

Abstract:  Molecular dynamics simulation is a scientific method of calculation with the development of computer technology. Collision detection is a basic computational problem arising in event-driven molecular dynamics simulation. In order to improve the computational efficiency of ellipsoid particles event-driven molecular dynamics simulation, this paper presents an algebraic approach to calculate particle collision time, expands ellipsoid particles to surround neighborhood, and uses algebraic approach to build the nearest neighbor list. The simulation results show that the algebraic approach offers a significant speedup over some methods, in particular it is independent on ellipsoid particle aspect ratio.

Key words: algebraic approach, event-driven molecular dynamics, collision detection, computer simulation