基于辛算法的纳米加工过程的分子动力学仿真研究

INVESTIGATION OF NANOMANUFACTURING PROCESS BY MOLECULAR DYNAMICS SIMULATION BASED ON SYMPLECTIC ALGORITHM

近年来,从统计物理学中衍生出来的分子动力学仿真技术(Moleculardynamicssimulation,MDS)做为一种描述微观现象的有效方法,得到人们越来越广泛的重视,并成功应用于包括纳米加工技术在内的许多微观研究领域。随着分子动力学仿真技术的日益成熟,作为提高其计算精度及效率基础的仿真算法的研究也日益引起人们的关注。在运算周期很长的分子动力学仿真研究中,实践证明辛算法(Symplecticalgorithm)是一种高精度的收敛算法。以一维谐振摆为例,分析比较了几种辛算法和非辛算法的优劣,并进行了纳米加工的分子动力学仿真,从中可以看出辛算法有效地控制了动力学计算的误差积累,保证了计算精度。

Recently, as an efficient method of describing the microscopic phenomenon, the molecular dynamic simulation technology which derived from statistical physics attracts people's more and more attentation and successfully applied to many microscopic region such as nanotechnology. With the development of MD simulation technology, the study of simulation algorithm has attracted many people's attentation. It is approved that the symplectic algorithm is a high resoluted and convergent algorithm. The advantage of sympletic algorithm is proved through the example of single pendulum. Through the simulation of nanometric manufacturing, the accuracy of symplectic algorithm is justified.