Molecular Dynamics Simulation of the Glass Transition Temperature of Fullerene Filled Cis-1,4-polybutadiene Nanocomposites

被引：2
作者：
Yang-Yang Gao [1 ,2 ,3 ]
Feng-Yan Hu [1 ,2 ,3 ]
Jun Liu [1 ,2 ,3 ]
Zhao Wang [1 ,2 ,3 ]
机构：
[1] Key Laboratory of Beijing City on Preparation and Processing of Novel Polymer Materials, Beijing University of Chemical Technology
[2] Beijing Engineering Research Center of Advanced Elastomers, Beijing University of Chemical Technology
[3] Engineering Research Center of Elastomer Materials on Energy Conservation and Resources, Ministry of Education, Beijing University of Chemical Technology
来源：
Chinese Journal of Polymer Science | 2018年 / 36卷 / 01期
基金：
中央高校基本科研业务费专项资金资助;
关键词：
Glass transition temperature; Fullerene; Cis-1,4-polybutadiene; Molecular dynamics simulation;
D O I：
暂无
中图分类号：
TB33 [复合材料];
学科分类号：
0805 ; 080502 ;
摘要：
In this work, the effect of the fullerene(C60) weight fraction and PB-C60interaction on the glass transition temperature(Tg) of polymer chains has been systemically investigated by adopting the united atom model of cis-1,4-poly(butadiene)(cis-PB). Various chain dynamics properties, such as atom translational mobility, bond/segment reorientation dynamics, torsional dynamics, conformational transition rate and dynamic heterogeneity of the cis-PB chains, are analyzed in detail. It is found that Tgcould be affected by the C60weight fraction due to its inhibition effect on the mobility of the cis-PB chains. However, Tgis different, which depends on different dynamics scales. Among the chain dynamics properties, Tgis the lowest from atom translational mobility, while it is the highest from the dynamic heterogeneity. In addition, Tgcan be more clearly distinguished from the dynamic heterogeneity; however, the conformational transition rate seems to be not very sensitive to the C60weight fraction compared with others. For pure cis-PB chains, Tgand the activation energy in this work can be compared with those of other polymers. In addition, the temperature dependence of the dynamic properties has different Arrhenius behaviors above and below Tg. The activation energy below Tgis lower than that above Tg. This work can help to understand the effect of the C60on the dynamic properties and glass transition temperature of the cis-PB chains from different scales.
引用
收藏
页码：119 / 128
页数：10
相关论文
共 19 条
  • [1] Fully atomistic molecular dynamics simulation of nanosilica-filled crosslinked polybutadiene[J] . Alexander S. Pavlov,Pavel G. Khalatur.Chemical Physics Letters . 2016
  • [2] Influence of C 60 fullerenes on the glass formation of polystyrene[J] . Alejandro Sanz,Him Cheng Wong,Alisyn J. Nedoma,Jack F. Douglas,Jo?o T. Cabral.Polymer . 2015
  • [3] Investigating the glass transition temperature at the atom-level in select model polyamides: A molecular dynamics study[J] . Tanya L. Chantawansri,In-Chul Yeh,Alex J. Hsieh.Polymer . 2015
  • [4] Hard and soft confinement effects on the glass transition of polymers confined to nanopores[J] . Shi-Jie Xie,Hu-Jun Qian,Zhong-Yuan Lu.Polymer . 2014
  • [5] Effect of polymer–nanoparticle interactions on the glass transition dynamics and the conductivity mechanism in polyurethane titanium dioxide nanocomposites[J] . G. Polizos,E. Tuncer,A.L. Agapov,D. Stevens,A.P. Sokolov,M.K. Kidder,J.D. Jacobs,H. Koerner,R.A. Vaia,K.L. More,I. Sauers.Polymer . 2011 (2)
  • [6] Cooperative behavior of poly(vinyl alcohol) and water as revealed by molecular dynamics simulations
    Wu, Chaofu
    [J]. POLYMER, 2010, 51 (19) : 4452 - 4460
  • [7] Molecular dynamics and dissipative particle dynamics simulations for the miscibility of poly（ethylene oxide）/poly（vinyl chloride） blends[J] . Zhonglin Luo,Jianwen Jiang.Polymer . 2009 (1)
  • [8] Conformational transition characterization of glass transition behavior of polymers
    Wu, Rongliang
    Kong, Bin
    Yang, Xiaozhen
    [J]. POLYMER, 2009, 50 (14) : 3396 - 3402
  • [9] Study of the molecular weight dependence of glass transition temperature for amorphous poly(L-lactide) by molecular dynamics simulation
    Zhang, Jian
    Liang, Yu
    Yan, Jizhong
    Lou, Jianzhong
    [J]. POLYMER, 2007, 48 (16) : 4900 - 4905
  • [10] Glass transition of polymer melts: test of theoretical concepts by computer simulation[J] . Progress in Polymer Science . 2002 (1)
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