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

Yao-Chun Wang1, Shin-Pon Ju1*, Tien Jung Huang2 and Hung-Hsiang Wang1

Author affiliations

1 Department of Mechanical and Electro-Mechanical Engineering, Center for Nanoscience and Nanotechnology, National Sun Yat-sen University, Kaohsiung, Taiwan 804

2 Material & Chemical Research Laboratories, Industrial Technology Research Institute, 195, Sec. 4, Chung Hsing Rd., Chutung, Hsinchu, Taiwan 31040

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Citation and License

Nanoscale Research Letters 2011, 6:433  doi:10.1186/1556-276X-6-433

Published: 17 June 2011


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.