摘要
综述了四种常用的分子模拟方法:即量子力学方法、分子力学方法、蒙特卡洛方法和分子动力学方法在聚合物性质研究中的应用。四种方法各有优势,共同与计算机模拟成为密不可分的组成部分。
Four general molecular simulation methods: quantum mechanics method,Monte Carlo method,molecular mechanics method and molecular dynamics method were reviewed.The application of molecular simulation methods in the polymer was introduced.Each of the four methods had its own advantage,and they were inseparable component with the computer simulation.
出处
《广州化工》
CAS
2012年第21期14-15,56,共3页
GuangZhou Chemical Industry
基金
陕西省教育厅计划项目(11JK0579)
渭南师范学院科研资助项目(07YKZ030)
关键词
量子力学
分子力学
蒙特卡洛
分子动力学
聚合物
quantum mechanics
molecular mechanics
Monte Carlo
molecular dynamics
polymer