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

作者：Zhao Junhua^*; Guo Wanlin; Zhang Zhiliang; Rabczuk Timon

来源：Applied Physics Letters, 2011, 99(24): 241902.

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.

• 出版日期2011-12-12
• 单位南京大学