CAJ | 학술논문

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。
분자모의기술시수착계산궤기술발전이흥기적일항신기술，주요포괄분자동역학화몽특잡락등방법。통과분자모의기술，이용계산궤대재료적조성、성질、제비공예、가공공예등배절진행허의실험，획득대량수거，재여험증성실험진행대조，가이분석기중적물리현상화본질。본문정리료목전분자모의기술중상용적궤충결구분석여표정방법，대기원리화분석요점진행종술，희망능구유리우분자모의기술재국내적추엄화응용。
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.