中文摘要：

分子模拟技术是随着计算机技术发展而兴起的一项新技术，主要包括分子动力学和蒙特卡洛等方法。通过分子模拟技术，利用计算机对材料的组成、性质、制备工艺、加工工艺等环节进行虚拟实验，获得大量数据，再与验证性实验进行对照，可以分析其中的物理现象和本质。本文整理了目前分子模拟技术中常用的几种结构分析与表征方法，对其原理和分析要点进行综述，希望能够有利于分子模拟技术在国内的推广和应用。

英文摘要：

Molecular modeling is developed as the computering aibility is greatly enhanced, and it mainly includes the molecular dy- namics simulation and Monte Carlo.Molecular modeling simulation enables the determination of a large number of data regarding materials＇ composition,properties,preparation and processing by virtual experiments on computers. Compared with the experiment results ,the physical nature behind the phenomena can be understood.This paper summarized some methods on the structural analy- ses and characterization in molecular modeling, and reviewed the basic principles and applications.This work is expected to promote the applications of molecular modeling.