分子模拟方法在聚合物性质研究中的应用

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.