Crystallization of polymer chains induced by graphene：Molecular dynamics study

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

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.

Keywords: polymer crystallization molecular dynamics simulations graphene adsorption

Received: 03 February 2013
Revised: 23 March 2013
Accepted manuscript online:

PACS:	81.07.-b	(Nanoscale materials and structures: fabrication and characterization)
	31.15.at	(Molecule transport characteristics; molecular dynamics; electronic structure of polymers)

Fund: Project supported by the Science and Research Foundation of Sichuan Educational Committee, China (Grant Nos. 09ZC048, 13ZA0198, and 13ZB0211).

Corresponding Authors: Wang Fan-Hou
E-mail: fanhouwangyibin@163.com

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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 2013 Chin. Phys. B 22 098101

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