CRCU

Chemical Research in Chinese Universities ›› 2013, Vol. 29 ›› Issue (4): 788-792.doi: 10.1007/s40242-013-2443-x

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Predicting Glass Transition Temperature of Polyethylene/Graphene Nanocomposites by Molecular Dynamic Simulation

SHENG Yan-zhen1, YANG Hua1, LI Jun-yin1, SUN Miao2   

  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, P. R. China;
    2. School of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbin 150080, P. R. China
  • Received:2012-11-19 Revised:2012-12-18 Online:2013-08-01 Published:2013-07-15
  • Contact: YANG Hua E-mail:yanghua11111@hotmail.com
  • Supported by:

    Supported by the National Natural Science Foundation of China(No.20803052) and the Foundation for Young and Middle Aged Teacher of Tianjin Normal University of China(No.52XC1201).

Abstract:

The glass transition temperature of polyethylene/graphene nanocomposites was investigated by molecular dynamic simulation. The specific volumes of three systems(polyethylene, polyethylene with a small graphene sheet and two small graphene sheets) were examined as a function of temperature. We found that the glass transition temperature decreases with increasing graphene. Then the van der Waals energy changes obviously with increasing graphene and the torsion energy also plays an important role in the glass transition of polymer. The radial distribution functions of the inter-molecular carbon atoms suggest the interaction between PE and graphene weakens with increasing graphene. These indicate that graphene can prompt the motion of chain segments of polymer and decrease the glass transition temperature (Tg) of polymer.

Key words: Molecular dynamic simulation, Glass transition, Polyethylene, Graphene