Abstract
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. © Wiley-VCH Verlag GmbH, 1999.
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CITATION STYLE
Fukui, K., Sumpter, B. G., Barnes, M. D., Noid, D. W., & Otaigbe, J. U. (1999). Molecular dynamics simulation of the thermal properties of nanoscale polymer particles. Macromolecular Theory and Simulations, 8(1), 38–45. https://doi.org/10.1002/(SICI)1521-3919(19990101)8:1<38::AID-MATS38>3.0.CO;2-B
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