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

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

Bibliographical 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.

ASJC Scopus subject areas

Physics and Astronomy (miscellaneous)

Access to Document

10.1063/1.3668110

Cite this

@article{31247b30cd7b4d92a50ba7b6d4c19a96,

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.",

year = "2011",

month = dec,

day = "12",

doi = "10.1063/1.3668110",

language = "English",

volume = "99",

journal = "Applied Physics Letters",

issn = "0003-6951",

publisher = "American Institute of Physics",

number = "24",

}

TY - JOUR

T1 - Size-dependent elastic properties of crystalline polymers via a molecular mechanics model

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.

UR - http://www.scopus.com/inward/record.url?scp=83755184073&partnerID=8YFLogxK

U2 - 10.1063/1.3668110

DO - 10.1063/1.3668110

M3 - Article

AN - SCOPUS:83755184073

SN - 0003-6951

VL - 99

JO - Applied Physics Letters

JF - Applied Physics Letters

IS - 24

M1 - 241902

ER -

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

Abstract

Bibliographical note

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this