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• W2085506769 abstract "Most atomistic simulation studies of polyethylene employ a united-atom representation to reduce complexity and computational costs. The ramifications of such an approximation have been discussed with respect to structural properties but have not been examined with respect to thermal properties. Here we investigate the consequences of simplified united-atom representations by comparing results from the Kirkwood model to molecular dynamics simulations and lattice dynamics calculations based on a more recent potential, which treats all atoms explicitly. Our results indicate that an explicit treatment of all degrees of freedom is necessary and that significant errors can arise if united-atom approaches are used." @default.
• W2085506769 created "2016-06-24" @default.
• W2085506769 creator A5060660016 @default.
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• W2085506769 date "2009-05-12" @default.
• W2085506769 modified "2023-09-23" @default.
• W2085506769 title "Explicit Treatment of Hydrogen Atoms in Thermal Simulations of Polyethylene" @default.
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• W2085506769 doi "https://doi.org/10.1080/15567260902834707" @default.
• W2085506769 hasPublicationYear "2009" @default.
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