NDLI: Monte Carlo simulation of the structure of mono- and bidisperse polyethylene nanocomposites

Content Provider	Springer Nature Link
Author	Takhulee, Adisak Ozisik, Rahmi Vao soongnern, Visit
Copyright Year	2015
Abstract	The structure of bidisperse polyethylene (PE) nanocomposite mixtures of 50:50 (by mole) of long and short chains of C160H322/C80H162 and C160H322/C40H82 filled with spherical nanoparticles were investigated by a coarse-grained, on lattice Monte Carlo method using rotational isomeric state theory for short-range and Lennard-Jones for long-range energetic interactions. Simulations were performed to evaluate the effect of wall-to-wall distance between fillers (D), polymer-filler interaction (w) and polydispersity (number of short chains in the mixture) on the behavior of the long PE chains. The results indicate that long chain conformation statistics remain Gaussian regardless of the effects of confinement, interaction strength and polydispersity. The various long PE subchain structures (bridges, dangling ends, trains, and loops) are influenced strongly by confinement whereas monomer-filler interaction and polydispersity did not have any impact. In addition, the average number of subchain segments per filler in bidisperse PE nanocomposites decreased by about 50% compared to the nanocomposite system with monodisperse PE chains. The presence of short PE chains in the polymer matrix leads to a reduction of the repeat unit density of long PE chains at the interface suggesting that the interface is preferentially populated by short chains.
Starting Page	275
Ending Page	283
Page Count	9
File Format	PDF
ISSN	02567679
Journal	Chinese Journal of Polymer Science
Volume Number	33
Issue Number	2
e-ISSN	14396203
Language	English
Publisher	Chinese Chemical Society and Institute of Chemistry, CAS
Publisher Date	2014-12-23
Publisher Place	Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Monte Carlo simulation Polymer nanocomposites Bidisperse Polymer Sciences Industrial Chemistry/Chemical Engineering Characterization and Evaluation of Materials Condensed Matter Physics
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Chemical Engineering Polymers and Plastics

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