Overview of polymer nanocomposites: Computer simulation understanding of physical properties

Computer simulations are an important implementation to experimental methods working on polymer nanocomposites (PNCs), which have advanced properties because of their unique hierarchy microstructures. In this paper, different computer simulation methods applied to investigate the structures and prop...

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Bibliographic Details
Published in:Polymer (Guilford) 2017-12, Vol.133, p.272-287
Main Authors: Zhao, Jinbo, Wu, Lili, Zhan, Chuanxing, Shao, Qian, Guo, Zhanhu, Zhang, Liqun
Format: Article
Language:English
Subjects:
Computer simulation
Experimental methods
Mathematical models
Molecular dynamics
Nanocomposites
Physical properties
Polymer nanocomposites
Polymers
Properties
Reviews
Simulation
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Summary:Computer simulations are an important implementation to experimental methods working on polymer nanocomposites (PNCs), which have advanced properties because of their unique hierarchy microstructures. In this paper, different computer simulation methods applied to investigate the structures and properties of PNCs and the simulation predicted physical properties of PNCs are reviewed. The fundamentals of applying molecular dynamics simulation method to calculate different physical properties of PNCs are explained accompanied with detailed examples. The results can help to understand the progress on PNC field using simulation methods especially different-sized molecular dynamics simulation methods. [Display omitted] •Diverse kinds of computer simulation methods were reviewed and compared.•Simulation results of multiple physical properties were explored.•The fundamentals of calculating different physical properties using simulation methods were explained.
ISSN:0032-3861
1873-2291
DOI:10.1016/j.polymer.2017.10.035