分子动力学模拟烷烃链条数对其在氧修饰石墨烯纳米孔中迁移的影响  

Molecular dynamics simulation study on effect of alkane chain number on translocation through oxygen modified graphene nanopore

作　　者：李君印[1,2] 杨华[1,2] 盛彦珍[1,2] 孙苗[3] 

机构地区：[1]天津师范大学化学学院,天津300387 [2]天津师范大学天津市功能分子结构与性能重点实验室,天津300387 [3]哈尔滨理工大学化工与环境工程学院,哈尔滨150080

出　　处：《天津师范大学学报（自然科学版）》2013年第3期60-62,共3页Journal of Tianjin Normal University：Natural Science Edition

基　　金：国家自然科学基金资助项目(20803052)

摘　　要：为了分析高分子在纳米孔中迁移问题,更好地为纳米器件的设计提供理论支持,采用分子动力学方法模拟了一系列链条数不同的烷烃分子在氧修饰石墨烯纳米孔中的钻孔,研究了链条数N对钻孔条数的影响,给出了均方位移MSD和扩散系数D随N变化的规律.研究结果表明:穿孔条数随着链条数的增加上升明显,但当链条数多到一定程度后,穿孔烷烃数较为缓慢地下降.In order to analyze the translocation of macromolecule through nanopore and provide theoretical support for the design of nanodevice,molecular dynamics simulations were performed to study the translocation of a series of alkanes with different chain numbers through O modified graphene nanopore.The effect of the chain number（N） on the number of translocated alkanes（N 1）was discussed.The changes of mean square displacement（MSD）and diffusion coefficient（D） of the alkanes with N were also discussed.The results showed that N 1 increased obviously with increasing N.When N increased to a certain extent,N decreased slowly.

关 键 词：氧修饰石墨烯纳米孔 烷烃链条数 分子动力学模拟 均方位移 扩散系数 

分 类 号：O641[理学—物理化学]