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

Junhua Zhao; Wanlin Guo; Zhiliang Zhang; Timon Rabczuk

doi:10.1063/1.3668110

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

Junhua Zhao, Wanlin Guo, Zhiliang Zhang, Timon Rabczuk

College of Engineering

Research output: Contribution to journal › Article › peer-review

18 Citations (Scopus)

Abstract

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.

Original language	English
Article number	241902
Journal	Applied Physics Letters
Volume	99
Issue number	24
DOIs	https://doi.org/10.1063/1.3668110
Publication status	Published - 2011 Dec 12

ASJC Scopus subject areas

Physics and Astronomy (miscellaneous)

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10.1063/1.3668110

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title = "Size-dependent elastic properties of crystalline polymers via a molecular mechanics model",

abstract = "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.",

author = "Junhua Zhao and Wanlin Guo and Zhiliang Zhang and Timon Rabczuk",

note = "Funding Information: This work was supported by the Germany Science Foundation project and the Research Council of Norway (MS2MP) Project. The authors would like to thank Professor L. F. Wang, Dr. M. Silani for useful discussions.",

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AU - Zhao, Junhua

AU - Guo, Wanlin

AU - Zhang, Zhiliang

AU - Rabczuk, Timon

N1 - Funding Information: This work was supported by the Germany Science Foundation project and the Research Council of Norway (MS2MP) Project. The authors would like to thank Professor L. F. Wang, Dr. M. Silani for useful discussions.

PY - 2011/12/12

Y1 - 2011/12/12

N2 - 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.

AB - 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.

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

Abstract

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