In this thesis, molecular dynamics simulations based on the Brenner-LJ joint potential were performed to study the interaction of atoms. At first, the basic concept and theory about molecular dynamics are introduced.

• 本文基于分子动力学方法并选用Brenner-LJ拟合势函数描述碳原子间的相互作用,介绍了分子动力学模拟的基本概念和基本理论,重点研究了势函数的选取,求解运动方程的算法,以及所使用的边界条件和初始条件等。