Molecular dynamics simulation of the thermal properties of nanoscale polymer particles

Authors
Fukui, K Sumpter, BG Barnes, MD Noid, DW Otaigbe, JU
Citation
K. Fukui et al., Molecular dynamics simulation of the thermal properties of nanoscale polymer particles, MACROMOL TH, 8(1), 1999, pp. 38-45
Citations number
25
Categorie Soggetti
Organic Chemistry/Polymer Science
Journal title
MACROMOLECULAR THEORY AND SIMULATIONS
ISSN journal
10221344 → ACNP
Volume
8
Issue
1
Year of publication
1999
Pages
38 - 45
Database
ISI
SICI code
1022-1344(199901)8:1<38:MDSOTT>2.0.ZU;2-C
Abstract
Molecular dynamics simulations for nanometer scale polyethylene (PE) partic les generated with up to 12000 atoms are presented to gain insight into som e thermodynamic properties of ultrafine polymer powders. By computing molec ular volume and total energy as a function of temperature, we obtained melt ing point, glass transition temperature, and heat capacity. The results of our simulations predict an interesting reduction of the melting point in co mparison with the PE bulk system.