Article
  • Study and Design of High Strength and Low Heat Generation Polymer Composites by Molecular Dynamics Simulation
  • Rui-Rui Zhang, Bin Wu, Peng Chen , and Jia-Sheng Qian

  • College of Chemistry & Chemical Engineering, Institute of High Performance Rubber Materials & Products, and Key Laboratory of Environment-Friendly Polymeric Materials of Anhui Province, Anhui University, Hefei 230601, China

  • 분자동역학 모사를 이용한 고강도, 저발열 고분자 복합재료 설계 및 연구
Abstract

The molecular dynamics simulation was used to study and design a polymer composites system with excellent mechanical strength and less heat generation in a dynamic process. A series of system factors such as filler loading, surface modification onto filler, and network of cross-linking filler particles on mechanical and heat generation of polymer composites are systematically considered. It is found that the surface grafting onto fillers can restrain the heat generation of polymer composite in the dynamic process, while it shows less effect on the mechanical property. A network of cross-linking filler particles can be fabricated by a combination of grafting chains onto fillers. By filling such a network into the polymer, the mechanical and heat generation properties of polymer composites are significantly improved. Simulation results can help experimental fabrication of polymer composites with excellent mechanical and heat generation properties.


Keywords: molecular dynamics simulation, polymer composite, surface modification, cross-linking network

  • Polymer(Korea) 폴리머
  • Frequency : Bimonthly(odd)
    ISSN 0379-153X(Print)
    ISSN 2234-8077(Online)
    Abbr. Polym. Korea
  • 2018 Impact Factor : 0.500
  • Indexed in SCIE

This Article

  • 2020; 44(6): 804-808

    Published online Nov 25, 2020

  • 10.7317/pk.2020.44.6.804
  • Received on May 27, 2020
  • Revised on Jul 18, 2020
  • Accepted on Jul 29, 2020

Correspondence to

  • Peng Chen and Jia-Sheng Qian
  • College of Chemistry & Chemical Engineering, Institute of High Performance Rubber Materials & Products, and Key Laboratory of Environment-Friendly Polymeric Materials of Anhui Province, Anhui University, Hefei 230601, China

  • E-mail: chenpeng@ahu.edu.cn, qianjsh@ahu.edu.cn