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平衡态分子动力学模拟是研究既定系统向所期望的平衡态演化的一种方法,不仅可预测平衡态的各种性质,还为动力学加载过程提供合理的初始条件。本文主要研究Free、NVT、NVE平衡态分子动力学模拟中系统宏观量的演化过程;并讨论如何根据不同的初始条件,选择恰当的平衡态模拟方法。
The equilibrium molecular dynamics simulation is a method to study the evolution of a given system to the desired equilibrium state. It not only predicts various properties of equilibrium states, but also provides reasonable initial conditions for the dynamic loading process. In this paper, we mainly study the evolution of system macroscopic quantities in Free, NVT and NVE equilibrium molecular dynamics simulations. We also discuss how to choose the appropriate equilibrium state simulation method according to different initial conditions.