Translocation of alkane through graphene nanopore: A molecular dynamics simulation study
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- 作者：Jun-Yin Li (1)
Hua Yang (1)
Yan-Zhen Sheng (1)
Xin-Ting Zhao (1)
Miao Sun (2)
1. Tianjin Key Laboratory of Structure and Performance for Functional Molecules ; Key Laboratory of Inorganic-Organic Hybrid Functional Material Chemistry ; Ministry of Education ; College of Chemistry ; Tianjin Normal University ; Tianjin ; 300387 ; China
2. School of Chemical and Environmental Engineering ; Harbin University of Science and Technology ; Harbin ; 150080 ; People鈥檚 Republic of China - 关键词：translocation ; graphene ; nanopore
- 刊名：Russian Journal of Physical Chemistry A, Focus on Chemistry
- 出版年：2015
- 出版时间：February 2015
- 年：2015
- 卷：89
- 期：2
- 页码：302-308
- 全文大小：2,131 KB
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- 刊物主题：Chemistry
Physical Chemistry
Russian Library of Science - 出版者：MAIK Nauka/Interperiodica distributed exclusively by Springer Science+Business Media LLC.
- ISSN：1531-863X
文摘
The process of molecules translocation through nanopore is important to understand many interesting phenomena. Molecular dynamics simulations have been carried out to study the translocation of alkane through graphene nanopore. The results detail relative distance, average translation time, etc. The translocation process can be divided into three stages: finding-entering-moving through the nanopore. Alkane must climb an energy barrier in every stage. The dependence of translocation on chain length is also discussed. Shorter alkanes are easy to transport through the nanopore and the average translocation time is short when alkane translocates through nanopore one by one. Our simulations show a visualized translocation process, which can favor our understanding of this important process.