运用代数法的事件驱动分子动力学模拟

An Algebraic Approach to Event-Driven Molecular Dynamics Simulation

分子动力学模拟是随着计算机技术发展而兴起的一种科学计算方法,在基于事件驱动的椭球分子动力学模拟中碰撞检测是一个核心计算问题。为提高基于事件驱动的分子动力学模拟的效率,提出利用代数法计算椭球分子间的碰撞时间,通过椭球分子膨胀形成包围域,并使用代数法建立最近邻居列表。模拟实验结果表明,该算法的计算效率明显提高,特别是该算法不受椭球粒子长宽比的影响。

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.