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

doi:10.1007/s40242-013-2443-x

高等学校化学研究 ›› 2013, Vol. 29 ›› Issue (4): 788-792.doi: 10.1007/s40242-013-2443-x

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

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

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

收稿日期:2012-11-19 修回日期:2012-12-18 出版日期:2013-08-01 发布日期:2013-07-15
通讯作者: YANG Hua E-mail:yanghua11111@hotmail.com
基金资助:
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).

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

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

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).

摘要/Abstract

摘要：

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 (T_g) of polymer.

关键词: Molecular dynamic simulation, Glass transition, Polyethylene, Graphene

Abstract:

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

SHENG Yan-zhen, YANG Hua, LI Jun-yin, SUN Miao. Predicting Glass Transition Temperature of Polyethylene/Graphene Nanocomposites by Molecular Dynamic Simulation[J]. 高等学校化学研究, 2013, 29(4): 788-792.

SHENG Yan-zhen, YANG Hua, LI Jun-yin, SUN Miao. Predicting Glass Transition Temperature of Polyethylene/Graphene Nanocomposites by Molecular Dynamic Simulation[J]. Chemical Research in Chinese Universities, 2013, 29(4): 788-792.

[1]	ZHENG Xuelian, LIU Ling, YANG Cuicui, HE Yuanyuan, CHEN Jiu, TIAN Wei Quan. Modulation of the Second Order Nonlinear Optical Properties of Helical Graphene Nanoribbons Through Introducing Azulene Defects or/and BN Units[J]. 高等学校化学研究, 2022, 38(4): 974-984.
[2]	ZHU Junlun, CUI Qian, WEN Wei, ZHANG Xiuhua, WANG Shengfu. Cu/CuO-Graphene Foam with Laccase-like Activity for Identification of Phenolic Compounds and Detection of Epinephrine[J]. 高等学校化学研究, 2022, 38(4): 919-927.
[3]	GAO Wei, LI Yufeng, ZHAO Jitao, ZHANG Zhe, TANG Weiwei, WANG Jun, WU Zhenyu, LI Zhenyu. Design and Preparation of Graphene/Fe₂O₃ Nanocomposite as Negative Material for Supercapacitor[J]. 高等学校化学研究, 2022, 38(4): 1097-1104.
[4]	GAO Huimin, SHI Rui, ZHU Youliang, QIAN Hujun and LU Zhongyuan. Coarse-grained Dynamics Simulation in Polymer Systems: from Structures to Material Properties[J]. 高等学校化学研究, 2022, 38(3): 653-670.
[5]	Hakan, AHAL, Gülben TORĞUT, Erdal CANPOLAT. Optimization of Electrical Conductivity of SA-graphene Nanocomposites Using Response Surface Methodology[J]. 高等学校化学研究, 2022, 38(2): 596-602.
[6]	CHEN Kaichun, ZHENG Xuelian, YANG Cuicui, TIAN Wei Quan, LI Weiqi, YANG Ling. Theoretical Studies on the Electronic Structure of Nano-graphenes for Applications in Nonlinear Optics[J]. 高等学校化学研究, 2022, 38(2): 579-587.
[7]	SONG Yang, TAO Lei, ZHANG Yanfang, PAN Jinbo, DU Shixuan. A DFT Investigation on the Electronic Structures and Au Adatom Assisted Hydrogenation of Graphene Nanoflake Array[J]. 高等学校化学研究, 2021, 37(5): 1110-1115.
[8]	YU Ruomeng, SHI Yongzheng, YANG Dongzhi. Oil-Water Separation Performance of Electrospray Reduced Graphene Oxide Microspheres with a Local Radially Aligned and Porous Structure[J]. 高等学校化学研究, 2021, 37(3): 528-534.
[9]	GUO Ruihua, QIAN Fei, AN Shengli, ZHANG Jieyu, CHOU Kuo-Chih, YE Jinyu, ZHOU Zhiyou. Effect of Acid Treatment on Electrocatalytic Performance of PtNi Catalyst[J]. 高等学校化学研究, 2021, 37(3): 686-695.
[10]	CUI Min, REN Jujie, WEN Xiaofang, LI Na, XING Yifei, ZHANG Cong, HAN Yuanyuan, JI Xueping. Electrochemical Detection of Superoxide Anion Released by Living Cells by Manganese(III) Tetraphenyl Porphine as Superoxide Dismutase Mimic[J]. 高等学校化学研究, 2020, 36(5): 774-780.
[11]	XIONG Jin'en, LI Shuang, LI Yi, CHEN Yingli, LIU Yu, GAN Junlan, JU Jiahui, XIAN Yaoling, XIONG Xiaohui. Fluorescent Aptamer-Polyethylene Glycol Functionalized Graphene Oxide Biosensor for Profenofos Detection in Food[J]. 高等学校化学研究, 2020, 36(5): 787-794.
[12]	ZHAO Yanhui, YU Haifeng, LIAO Peiqiu, WANG Wenju. Green and Efficient Synthesis of 3-Pyrazolyl Indoles in Water[J]. 高等学校化学研究, 2020, 36(5): 847-852.
[13]	WAN Xi, LI Hao, CHEN Kun, XU Jianbin. Towards Scalable Fabrications and Applications of 2D Layered Material-based Vertical and Lateral Heterostructures[J]. 高等学校化学研究, 2020, 36(4): 525-550.
[14]	MA Aijing, CHEN Yaxi, LIU Yang, GUI Jianzhou, YU Yifu. Reduced Graphene Oxide/Carbon Fiber Composite Membrane for Self-floating Solar-thermal Steam Production[J]. 高等学校化学研究, 2020, 36(4): 699-702.
[15]	SHI Yi, DAI Wenrui, WANG Meng, XING Yongfang, XIA Xinghua, CHEN Wei. Bioinspired Construction of Ruthenium-decorated Nitrogen-doped Graphene Aerogel as an Efficient Electrocatalyst for Hydrogen Evolution Reaction[J]. 高等学校化学研究, 2020, 36(4): 709-714.

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

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

可视化

被引次数

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 15

编辑推荐

Metrics

本文评价