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

Content Provider	Europe PMC
Author	Wang, Yao-Chun Ju, Shin-Pon Huang, Tien Jung Wang, Hung-Hsiang
Copyright Year	2011
Abstract	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.
ISSN	19317573
Journal	Nanoscale Research Letters
Volume Number	6
PubMed Central reference number	PMC3211851
Issue Number	1
PubMed reference number	21711494
e-ISSN	1556276X
DOI	10.1186/1556-276x-6-433
Language	English
Publisher	Springer
Publisher Date	2011-06-17
Access Restriction	Open
Rights License	This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. Copyright ©2011 Wang et al; licensee Springer.
Content Type	Text
Resource Type	Article
Subject	Nanoscience and Nanotechnology Condensed Matter Physics Materials Science