𝔖 Bobbio Scriptorium
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Molecular dynamics simulation of the thermal properties of nano-scale polymer particles

✍ Scribed by Kazuhiko Fukui; Bobby G. Sumpter; Mike D. Barnes; Donald W. Noid; Joshua U. Otaigbe

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
264 KB
Volume
8
Category
Article
ISSN
1022-1344

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✦ Synopsis

Molecular dynamics simulations for nanometer scale polyethylene (PE) particles generated with up to 12000 atoms are presented to gain insight into some thermodynamic properties of ultra fine polymer powders. By computing molecular volume and total energy as a function of temperature, we obtained melting point, glass transition temperature, and heat capacity. The results of our simulations predict an interesting reduction of the melting point in comparison with the PE bulk system.

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