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An analytical molecular mechanics model for the elastic properties of crystalline polyethylene

  • We present an analytical model to relate the elastic properties of crystalline polyethylene based on a molecular mechanics approach. Along the polymer chains direction, the united-atom (UA) CH2-CH2 bond stretching, angle bending potentials are replaced with equivalent Euler-Bernoulli beams. Between any two polymer chains, the explicit formulae are derived for the van der Waals interactionWe present an analytical model to relate the elastic properties of crystalline polyethylene based on a molecular mechanics approach. Along the polymer chains direction, the united-atom (UA) CH2-CH2 bond stretching, angle bending potentials are replaced with equivalent Euler-Bernoulli beams. Between any two polymer chains, the explicit formulae are derived for the van der Waals interaction represented by the linear springs of different stiffness. Then, the nine independent elastic constants are evaluated systematically using the formulae. The analytical model is finally validated by present united-atom molecular dynamics (MD) simulations and against available all-atom molecular dynamics results in the literature. The established analytical model provides an efficient route for mechanical characterization of crystalline polymers and related materials.show moreshow less

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Metadaten
Document Type:Article
Author:Dr. Jun-Hua Zhao, Wanlin Guo, Timon RabczukORCiDGND
DOI (Cite-Link):https://doi.org/10.1063/1.4745035Cite-Link
Parent Title (English):Journal of Applied Physics
Language:English
Date of Publication (online):2017/08/26
Year of first Publication:2012
Release Date:2017/08/26
Publishing Institution:Bauhaus-Universität Weimar
Institutes:Fakultät Bauingenieurwesen / Institut für Strukturmechanik
GND Keyword:Angewandte Mathematik; Strukturmechanik
Dewey Decimal Classification:600 Technik, Medizin, angewandte Wissenschaften / 620 Ingenieurwissenschaften
500 Naturwissenschaften und Mathematik / 510 Mathematik / 519 Wahrscheinlichkeiten, angewandte Mathematik
BKL-Classification:31 Mathematik / 31.80 Angewandte Mathematik
50 Technik allgemein / 50.31 Technische Mechanik
Licence (German):License Logo Copyright All Rights Reserved - only metadata