表面活性剂GROMOS53a6力场参数文件的构建  

Method of Generating GROMOS53a6 Forcefield Topology File for Surfactant

作　　者：丁伟[1] 高翔[1] 

机构地区：[1]东北石油大学化学化工学院,黑龙江大庆163318

出　　处：《精细石油化工进展》2013年第3期1-4,共4页Advances in Fine Petrochemicals

摘　　要：在自动力场拓扑生成器和存储库(ATB)系统的基础上,提出了一种构建表面活性剂GROMOS53a6力场拓扑文件的方法。首先用量子化学方法优化分子结构并计算电荷,然后将表面活性剂分子分割成片断并使用ATB生成这些片断的准确拓扑文件,合并这些片断的拓扑文件以组成完整分子的拓扑文件。以4-十六烷基苯磺酸钠为例,模拟其在癸烷/水界面上的行为,考察其界面聚集状态、密度、界面张力、径向分布函数。结果显示,这种构建力场的方法真实地反映了表面活性剂的性能,因此是合理可靠的。According to the theory of the automated force field topology builder and repository(ATB),a method was proposed to generate GROMOS53a6 force field topology file for surfactant.The molecular geometry was optimized and the charges were calculated using quantum chemistry method;then the whole molecule was split into fragments whose parameters was generated via ATB.The whole molecular topology file was generated by merging the topology files of these fragments.Molecular dynamics simulation of sodium hexadecane-4-benzenesulfonate at the decane/water interface was performed.The accumulation,density,interfacial tension,radial distribution function were investigated.The results showed that the method generating topology file is reasonable.

关 键 词：力场 分子动力学模拟 表面活性剂 自动力场拓扑生成器 

分 类 号：TE39[石油与天然气工程—油气田开发工程]