Molecular dynamics simulation of the thermal properties of nanoscale polymer particles

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

doi:10.1002/(SICI)1521-3919(19990101)8:1<38::AID-MATS38>3.0.CO;2-B

Molecular dynamics simulation of the thermal properties of nanoscale polymer particles

Kazuhiko Fukui
, Bobby G. Sumpter
, Mike D. Barnes
, Donald W. Noid
, Joshua U. Otaigbe

Research output: Contribution to journal › Article › peer-review

22 Scopus citations

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.

Original language	English
Pages (from-to)	38-45
Number of pages	8
Journal	Macromolecular Theory and Simulations
Volume	8
Issue number	1
DOIs	https://doi.org/10.1002/(SICI)1521-3919(19990101)8:1<38::AID-MATS38>3.0.CO;2-B
State	Published - Jan 1999

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10.1002/(SICI)1521-3919(19990101)8:1<38::AID-MATS38>3.0.CO;2-B

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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.",

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AU - Fukui, Kazuhiko

AU - Sumpter, Bobby G.

AU - Barnes, Mike D.

AU - Noid, Donald W.

AU - Otaigbe, Joshua U.

PY - 1999/1

Y1 - 1999/1

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/22444455060

U2 - 10.1002/(SICI)1521-3919(19990101)8:1<38::AID-MATS38>3.0.CO;2-B

DO - 10.1002/(SICI)1521-3919(19990101)8:1<38::AID-MATS38>3.0.CO;2-B

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ER -

Molecular dynamics simulation of the thermal properties of nanoscale polymer particles

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