摘要
为了解决有机物分子模拟中的模型问题,提出一种有机材料单分子链模型的构建方法.该方法可以分成两部分:"随机行走"法和"定向行走"法.采用"随机行走"法构建具有开环结构的有机单分子链模型;采用"定向行走"法构建具有闭环结构的有机单分子或官能团模型;且采用"随机行走"法和"定向行走"法结合来构建具有这两种结构的有机单分子链模型;采用分子模拟方法来得到合理的分子构型.通过典型实例证明了该方法简单方便并且是行之有效的.
In order to get simulation models of polymer molecules in molecular simulations,a method to build molecular models of organic materials is proposed.It is consisted of two separate parts,＂random walk＂and ＂directional walk＂.The＂random walk＂was used to build the models of single molecules with a structure of opening chain;and the＂directional walk＂was used to build the models of molecules or organic groups with a structure of close chain.The models of molecules with the two kinds of structures were built by combining the two parts of the method. Reasonable molecule configurations were obtained by molecular mechanics simula- tions. Some representative examples prove that this method is simple, convenient and effective.
出处
《哈尔滨工业大学学报》
EI
CAS
CSCD
北大核心
2009年第10期95-99,共5页
Journal of Harbin Institute of Technology
基金
黑龙江省自然科学基金资助项目(A2007-10)
哈尔滨工业大学优秀青年教师培养计划资助项目(HITQNJS2007002)
黑龙江省博士后基金资助项目(LBH-Z07151)
黑龙江省科技厅国际合作资助项目(WC03112)
高校博士点基金资助项目(20070213054)
关键词
有机物
分子模拟
分子模型
“随机行走”
“定向行走”
organic materials
molecular simulations
molecular models
＂random walk＂
＂directional walk＂
