摘要
分子动力学模拟作为分子模拟的重要分支已经在化学、化工、材料、生物等领域受到了广泛的关注。介绍了分子动力学模拟的基本原理,阐述了分子动力学模拟在高分子聚合物热解反应机理研究中的应用。实例表明:在研究物质化学反应机理方面,分子动力学模拟是一种有效的研究手段。
As an important branch of molecular simulation ,molecular dynamics simulation has been widely used in chemistry, chemical engineering, materials science, biology and many other fields. In this paper fundamental principle of molecular dynamics simulation is introduced and applications of molecular dynamics to the study of the thermal decomposition of polymers are elaborated. It is shown through the examples that the method of molecular dynamics to the study of mechanism of the thermal decomposition of polymers is a feasible method.
出处
《功能高分子学报》
CAS
CSCD
北大核心
2009年第1期104-108,共5页
Journal of Functional Polymers
基金
国家自然科学基金(50776101)
关键词
分子动力学模拟
聚合物
热解
应用
molecular dynamics simulation
copolymer
thermal decomposition
application
