Chem. J. Chinese Universities ›› 2021, Vol. 42 ›› Issue (3): 875.doi: 10.7503/cjcu20200593

• Polymer Chemistry • Previous Articles     Next Articles

Molecular Dynamics Simulation of Polymer/rod Nanocomposite

LIU Aiqing1,2, XU Wensheng2(), XU Xiaolei2(), CHEN Jizhong2,3(), AN Lijia2,3   

  1. 1.College of Chemistry,Jilin University,Changchun,130012,China
    2.State Key Laboratory of Polymer Physics and Chemistry,Changchun Institute of Applied Chemistry,Chinese Academy of Sciences,Changchun,130022,China
    3.School of Applied Chemistry and Engineering,University of Science and Technology of China,Hefei 230026,China
  • Received:2020-08-23 Online:2021-03-10 Published:2020-12-28
  • Contact: XU Wensheng,XU Xiaolei,CHEN Jizhong;;


The effects of nanorods on the structural, dynamical, and rheological properties of polymer matrix were investigated under shear flow via nonequilibrium molecular dynamics simulation. By comparing the results of nanocomposites(with volume fractions from 0. 8% to 10%) and pure melts, it is found that the diffusion and relaxation of polymer chains are gradually limited with the increase of nanoparticles, while the polymer size keeps almost unchanged. Under shear flow, it is found that the structural properties such as the mean-square radius of gyration, main components of gyration tensor and the orientation resistance parameter are almost independent of the volume fractions of nanoparticles, from the perspective of Weissenberg number(Wi), while the tumbling motion of polymer chains is restricted. In addition, we also find the shear viscosity curve of nanocomposites is essentially the same with that of the pure melt, that is, Wi=1 divides the curve into the plateau region and the shear thinning region. The introduction of nanorods merely changes the shear viscosity of the fluid quantitatively.

Key words: Nanocomposites, Molecular dynamics simulation, Shear flow

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