Chem. J. Chinese Universities ›› 2018, Vol. 39 ›› Issue (8): 1729.doi: 10.7503/cjcu20180097

• Physical Chemistry • Previous Articles     Next Articles

Molecular Dynamics Simulation on the Orientation of Alkane Mixture on Graphene

LIU Yanfang1, YANG Hua1,*(), ZHANG Hui2   

  1. 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. Key Laboratory of Engineering Dielectrics and Its Application, Ministry of Education,College of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbin 150080, China
  • Received:2018-02-02 Online:2018-08-10 Published:2018-06-04
  • Contact: YANG Hua E-mail:yanghua11111@hotmail.com
  • Supported by:
    † Supported by the National Natural Science Foundation of China(No.20803052).

Abstract:

The orientation of alkane mixtures on graphene was studied by molecular dynamics simulation. It has been found that the orientation is affected by the simulation temperature. The alkane chains are laid perpendicular to the graphene at low temperature and parallel to the surface at high temperature. As the temperature increases, some of the shorter alkane chains will leave the mixture, and the number of these shorter alkane chains will gradually increase.

Key words: Alkane mixture, Orientation, Graphene, Molecular dynamics simulation

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