Modeling of polyethylene, poly(l-lactide), and CNT composites: a dissipative particle dynamics study

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• 作者：Yao-Chun Wang (1)
  Shin-Pon Ju (1)
  Tien Jung Huang (2)
  Hung-Hsiang Wang (1)
  
• 刊名：Nanoscale Research Letters
• 出版年：2011
• 出版时间：December 2011
• 年：2011
• 卷：6
• 期：1
• 全文大小：354KB
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• 作者单位：Yao-Chun Wang (1)
  Shin-Pon Ju (1)
  Tien Jung Huang (2)
  Hung-Hsiang Wang (1)
  
  1. Department of Mechanical and Electro-Mechanical Engineering, Center for Nanoscience and Nanotechnology, National Sun Yat-sen University, Kaohsiung, 804, Taiwan
  2. Material & Chemical Research Laboratories, Industrial Technology Research Institute, 195, Sec. 4, Chung Hsing Rd, Chutung, Hsinchu, 31040, Taiwan
  
• ISSN：1556-276X

文摘

Dissipative particle dynamics (DPD), a mesoscopic simulation approach, is used to investigate the effect of volume fraction of polyethylene (PE) and poly(l-lactide) (PLLA) on the structural property of the immiscible PE/PLLA/carbon nanotube in a system. In this work, the interaction parameter in DPD simulation, related to the Flory-Huggins interaction parameter χ, is estimated by the calculation of mixing energy for each pair of components in molecular dynamics simulation. Volume fraction and mixing methods clearly affect the equilibrated structure. Even if the volume fraction is different, micro-structures are similar when the equilibrated structures are different. Unlike the blend system, where no relationship exists between the micro-structure and the equilibrated structure, in the di-block copolymer system, the micro-structure and equilibrated structure have specific relationships.