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Size-dependent elastic properties of crystalline polymers via a molecular mechanics model

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4 Author(s)
Zhao, Junhua ; Institute of Structural Mechanics, Bauhaus-University Weimar, 99423 Weimar, Germany ; Guo, Wanlin ; Zhang, Zhiliang ; Rabczuk, Timon

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An analytical molecular mechanics model is developed to obtain the size-dependent elastic properties of crystalline polyethylene. An effective “stick-spiral” model is adopted in the polymer chain. Explicit equations are derived from the Lennard-Jones potential function for the van der Waals force between any two polymer chains. By using the derived formulas, the nine size-dependent elastic constants are investigated systematically. The present analytical results are in reasonable agreement with those from present united-atom molecular dynamics simulations. The established analytical model provides an efficient route for mechanical characterization of crystalline polymers and related materials toward nanoelectromechanical applications.

Published in:

Applied Physics Letters  (Volume:99 ,  Issue: 24 )