中国物理B ›› 2013, Vol. 22 ›› Issue (9): 98101-098101.doi: 10.1088/1674-1056/22/9/098101

• INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇    下一篇

Crystallization of polymer chains induced by graphene：Molecular dynamics study

杨俊升a, 黄多辉a, 曹启龙a, 李强a, 王立志b, 王藩侯a   

  1. a Computational Physics Key Laboratory of Sichuan Province, Yibin University, Yibin 644007, China;
    b School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264025, China
  • 收稿日期:2013-02-03 修回日期:2013-03-23 出版日期:2013-07-26 发布日期:2013-07-26
  • 基金资助:
    Project supported by the Science and Research Foundation of Sichuan Educational Committee, China (Grant Nos. 09ZC048, 13ZA0198, and 13ZB0211).

Crystallization of polymer chains induced by graphene：Molecular dynamics study

Yang Jun-Sheng (杨俊升)a, Huang Duo-Hui (黄多辉)a, Cao Qi-Long (曹启龙)a, Li Qiang (李强)a, Wang Li-Zhi (王立志)b, Wang Fan-Hou (王藩侯)a   

  1. a Computational Physics Key Laboratory of Sichuan Province, Yibin University, Yibin 644007, China;
    b School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264025, China
  • Received:2013-02-03 Revised:2013-03-23 Online:2013-07-26 Published:2013-07-26
  • Contact: Wang Fan-Hou E-mail:fanhouwangyibin@163.com
  • Supported by:
    Project supported by the Science and Research Foundation of Sichuan Educational Committee, China (Grant Nos. 09ZC048, 13ZA0198, and 13ZB0211).

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摘要： The present work is devoted to a study of the molecular mechanisms of the crystallization of polymer chains induced by graphene by using molecular dynamics (MD) simulations. From the atomic configuration translation, the number distribution of the atoms, and the order parameter S, the crystallization process can be summarized in two steps, the adsorption and the orientation. By analyzing the diffusion properties of the polymer chains, we find that a graphene substrate has a great adsorption for the polymer molecules and the polymer molecules need more time to adjust their configurations. Therefore, the adsorption step and the orientation step are highly cooperative.

关键词: polymer crystallization, molecular dynamics simulations, graphene, adsorption

Abstract: The present work is devoted to a study of the molecular mechanisms of the crystallization of polymer chains induced by graphene by using molecular dynamics (MD) simulations. From the atomic configuration translation, the number distribution of the atoms, and the order parameter S, the crystallization process can be summarized in two steps, the adsorption and the orientation. By analyzing the diffusion properties of the polymer chains, we find that a graphene substrate has a great adsorption for the polymer molecules and the polymer molecules need more time to adjust their configurations. Therefore, the adsorption step and the orientation step are highly cooperative.

Key words: polymer crystallization, molecular dynamics simulations, graphene, adsorption

中图分类号:  (Nanoscale materials and structures: fabrication and characterization)

  • 81.07.-b
31.15.at (Molecule transport characteristics; molecular dynamics; electronic structure of polymers)