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Báo cáo hóa học: " Modeling of polyethylene, poly(l-lactide), and CNT composites: a dissipative particle dynamics study"

Tuyển tập báo cáo các nghiên cứu khoa học quốc tế ngành hóa học dành cho các bạn yêu hóa học tham khảo đề tài: Modeling of polyethylene, poly(l-lactide), and CNT composites: a dissipative particle dynamics study | Wang et al. Nanoscale Research Letters 2011 6 433 http www.nanoscalereslett.eom content 6 1 433 o Nanoscale Research Letters a SpringerOpen Journal NANO EXPRESS Open Access 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 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 c 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 diblock copolymer system the micro-structure and equilibrated structure have specific relationships. Introduction Polymer nanomaterial composites have attracted a lot of attention because the polymer properties are significantly improved. For example a polymer mixed with a nanolayer has higher thermal stability 1 . When the polymer is mixed with single wall carbon nanotubes SWCNTs the mechanical strength is substantially increased 2 . There are many nanomaterials which can be mixed with polymers such as nanotubes 1D clusters 0D and nanolayers 2D . Among these nanomaterials carbon nanotubes CNTs of 1D nanostructure are the most well-known material and are very promising due to their outstanding characteristics such as high stiffness high Young s modulus and electronic properties. Because of this CNTs have been proposed for several applications such as in .