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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.…
Document Type: | Article |
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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 and partner institutions: | Fakultät Bauingenieurwesen / Institut für Strukturmechanik (ISM) |
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): | Copyright All Rights Reserved - only metadata |