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

JH Zhao and WL Guo and ZL Zhang and T Rabczuk, APPLIED PHYSICS LETTERS, 99, 241902 (2011).

DOI: 10.1063/1.3668110

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. (C) 2011 American Institute of Physics. doi: 10.1063/1.3668110

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