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

Junhua Zhao, Wanlin Guo, Zhiliang Zhang, Timon Rabczuk

Research output: Contribution to journalArticle

14 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 languageEnglish
Article number241902
JournalApplied Physics Letters
Volume99
Issue number24
DOIs
Publication statusPublished - 2011 Dec 12
Externally publishedYes

Fingerprint

elastic properties
polymers
Lennard-Jones potential
Van der Waals forces
polyethylenes
routes
molecular dynamics
atoms
simulation

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

Cite this

Size-dependent elastic properties of crystalline polymers via a molecular mechanics model. / Zhao, Junhua; Guo, Wanlin; Zhang, Zhiliang; Rabczuk, Timon.

In: Applied Physics Letters, Vol. 99, No. 24, 241902, 12.12.2011.

Research output: Contribution to journalArticle

Zhao, Junhua ; Guo, Wanlin ; Zhang, Zhiliang ; Rabczuk, Timon. / Size-dependent elastic properties of crystalline polymers via a molecular mechanics model. In: Applied Physics Letters. 2011 ; Vol. 99, No. 24.
@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",
year = "2011",
month = "12",
day = "12",
doi = "10.1063/1.3668110",
language = "English",
volume = "99",
journal = "Applied Physics Letters",
issn = "0003-6951",
publisher = "American Institute of Physics Publising LLC",
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

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

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

U2 - 10.1063/1.3668110

DO - 10.1063/1.3668110

M3 - Article

VL - 99

JO - Applied Physics Letters

JF - Applied Physics Letters

SN - 0003-6951

IS - 24

M1 - 241902

ER -