Molecular dynamics simulation of dispersion and aggregation kinetics of nanorods in polymer nanocomposites |
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Authors: | Yangyang Gao Jun Liu Jianxiang Shen Liqun Zhang Dapeng Cao |
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Affiliation: | 1. Key Laboratory of Beijing City on Preparation and Processing of Novel Polymer Materials, Beijing University of Chemical Technology, Beijing 100029, People''s Republic of China;2. State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, People''s Republic of China |
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Abstract: | Nowadays, achieving a uniform dispersion of rod-like molecules (like carbon nanotube) in a polymer matrix is still a complicated and unsettled issue in polymer physics and chemical physics. It is very significant to fully understand the effects of deterministic factors on dispersion and aggregation processes of nanorods in the polymer matrix. Here, we adopt a coarse-grained molecular dynamics simulation to investigate the nanorod- filled polymer nanocomposites. It is found that the characteristic relaxation time of the end-to-end vector correlation exhibits an Arrhenius-like temperature-dependent behavior and both the rotational and translational diffusion coefficients have a linear relationship with temperature. By tuning the polymer–nanorod interaction in a wide range, we obtain the spatial organization of nanorods and the best dispersion state at the intermediate interfacial interaction. Meanwhile, we observe that grafting polymer chains on the nanorod surface could promote the dispersion. Moreover, a lower or higher temperature than glassy transition temperature can prevent the nanorod aggregation. The aggregation of nanorods can be significantly accelerated by nanorod–nanorod attraction, while inhibited by cross-linking of polymer chains and external shear fields. In short, by tailoring the deterministic factors above, we can effectively control the dispersion or even spatial organization of one-dimensional nanorods in polymer nanocomposites. |
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Keywords: | Polymer nanocomposite Nanorod Dispersion |
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