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Molecular Dynamics Simulations for Resolving Scaling Laws of Polyethylene Melts

Multi-Scale Soft-Matter Simulation Team, Research Center for Computational Design of Advanced Functional Materials, National Institute of Advanced Industrial Science and Technology (AIST), Central 2, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan
Department of Mechanical Engineering, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama, Kanagawa 223-8522, Japan
National Composite Center, Nagoya University, Furocho, Chikusa, Nagoya 464-8630, Japan
Author to whom correspondence should be addressed.
Academic Editor: Patrick Underhill
Polymers 2017, 9(1), 24;
Received: 13 November 2016 / Revised: 16 December 2016 / Accepted: 4 January 2017 / Published: 12 January 2017
(This article belongs to the Special Issue Complex Fluid Rheology)
PDF [25893 KB, uploaded 12 January 2017]


Long-timescale molecular dynamics simulations were performed to estimate the actual physical nature of a united-atom model of polyethylene (PE). Several scaling laws for representative polymer properties are compared to theoretical predictions. Internal structure results indicate a clear departure from theoretical predictions that assume ideal chain statics. Chain motion deviates from predictions that assume ideal motion of short chains. With regard to linear viscoelasticity, the presence or absence of entanglements strongly affects the duration of the theoretical behavior. Overall, the results indicate that Gaussian statics and dynamics are not necessarily established for real atomistic models of PE. Moreover, the actual physical nature should be carefully considered when using atomistic models for applications that expect typical polymer behaviors. View Full-Text
Keywords: molecular dynamics simulations; polymer melts; scaling law molecular dynamics simulations; polymer melts; scaling law

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Takahashi, K.Z.; Nishimura, R.; Yasuoka, K.; Masubuchi, Y. Molecular Dynamics Simulations for Resolving Scaling Laws of Polyethylene Melts. Polymers 2017, 9, 24.

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