纳米材料科学的计算机模拟研究及其应用

Computer Simulation on Nanosized Materials

纳米材料作为21世纪新材料,其独特的力、热、光、电、磁学等性能备受关注。本文综述了纳米材料研究中计算机模拟的基本原理及其实现方法,并着重从纳米材料的微观结构、力学、热学、电磁学等性能的计算机模拟研究情况作了一个概述,并阐述了纳米材料结构和性能的计算机模拟研究所面临的问题。

Nanosized materials are the novel materials in 21st century. Due to their unique properties, great attention to nanosized materials has increased in past years. Computer simulation theory and methods in research of nanosized materials are summarized in this paper. The progress in computer simulation of nanosized materials, especially their mircostructure, mechanical, thermodynamic, electric, magnetic properties, is summarized. The basic research problems in computer simulation of nanosized materials are also elaborated.