Crystallization of polymer chains induced by graphene：Molecular dynamics study

doi:10.1088/1674-1056/22/9/098101

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

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

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).

摘要/Abstract

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)

杨俊升, 黄多辉, 曹启龙, 李强, 王立志, 王藩侯. Crystallization of polymer chains induced by graphene：Molecular dynamics study[J]. 中国物理B, 2013, 22(9): 98101-098101.

Yang Jun-Sheng (杨俊升), Huang Duo-Hui (黄多辉), Cao Qi-Long (曹启龙), Li Qiang (李强), Wang Li-Zhi (王立志), Wang Fan-Hou (王藩侯). Crystallization of polymer chains induced by graphene：Molecular dynamics study[J]. Chin. Phys. B, 2013, 22(9): 98101-098101.

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Crystallization of polymer chains induced by graphene：Molecular dynamics study

Crystallization of polymer chains induced by graphene：Molecular dynamics study

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