Journal
RSC ADVANCES
Volume 6, Issue 15, Pages 12053-12060Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5ra21115h
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Funding
- science and technology project of State Grid Corporation of China [5455DW150009]
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The unit cell of the polyethylene molecular structure was established to investigate the glass transition temperature (T-g). The properties of interest predicted by the molecular dynamics method were density, free volume, specific volume, radial distribution function, non-bond energy, torsion energy, mean squared displacement and modulus. The T-g of the polyethylene unit cell were determined by means of analyzing these properties. The simulated value of the T-g is about 200 K, which is in good agreement with available data of 195 K in the literature. The method used in this work can be used in studying glass transition of other polymers.
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