有机材料的分子模拟模型(Ⅱ):模拟元胞的构建

Molecular simulation models for organic materials (Ⅱ):A simulation cell

摘要:

为了解决有机物分子模拟中的模型问题,提出一种有机材料元胞模型的构建方法.在应用"随机行走"法和"定向行走"法构建有机材料单分子链模型的基础上,基于将分子链均匀分配于元胞内部的思想,建立了构建有机材料元胞模型的方法.通过该方法可以构建适用于周期性边界条件的立方元胞模型和具有自由表面的纳米薄膜模型.通过两个典型实例并与其他方法结果的对比证明了该方法简单方便并且是行之有效的.

Abstract:

In order to get the simulation models of organic materials in the molecular simulations,based on the model establishment of a single molecular chain using methods of "random walk" and "directional walk",a method to build the simulation cell of organic materials in molecular simulations is brought forward by adopting the principle of uniform distribution of all molecular chains in the whole cell.Then the cubic simulation cell with periodic boundary conditions and the nano thin film with free surfaces can be built by using this method simply.Two representative examples and the comparison of the obtained results with those obtained by other methods show that the proposed method is simple,convenient and reliable.