Glass transition temperature of functionalized graphene-polymer composites

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• 作者：Qingzhong Xue^a ; ^{xueqingzhong@tsinghua.org.cn} ; Cheng Lv^b ; Meixia Shan^b ; Hongxin Zhang^a ; ^{hongxinzhang@263.net} ; Cuicui Ling^b ; Xiaoyan Zhou^b ; Zhiyong Jiao^b
• 关键词：Glass transition temperature ; Thermal expansion ; Graphene&ndash ; polymer composite ; Dynamic simulation
• 刊名：Computational Materials Science
• 出版年：2013
• 出版时间：April, 2013
• 年：2013
• 卷：71
• 期：Complete
• 页码：66-71
• 全文大小：1140 K

文摘

In this study, a ¡°cooling process¡±, performed by molecular dynamics simulation, was used to predict the glass transition temperature (T_g) of graphene-polymer composites. It was found that the functionalization of graphene can greatly enhance T_g of graphene-polymer composites, which shows that the functionalized graphene can intensify the arrest of the polymer chains mobility. Meanwhile, it was found that the thermal expansion of the composites exhibited a relation with the phonon mode vibrations and Brownian motions of the graphene in the composites. The computational results of T_g were in good agreement with the experimental results indicating that this computational method can be used to predict effectively T_g of graphene-polymer composites.