A comparative study of two molecular mechanics models based on harmonic potentials

Junhua Zhao, Lifeng Wang, Jin Wu Jiang, Zhengzhong Wang, Wanlin Guo, Timon Rabczuk

Research output: Contribution to journalArticle

25 Citations (Scopus)

Abstract

We show that the two molecular mechanics models, the stick-spiral and the beam models, predict considerably different mechanical properties of materials based on energy equivalence. The difference between the two models is independent of the materials since all parameters of the beam model are obtained from the harmonic potentials. We demonstrate this difference for finite width graphene nanoribbons and a single polyethylene chain comparing results of the molecular dynamics (MD) simulations with harmonic potentials and the finite element method with the beam model. We also find that the difference strongly depends on the loading modes, chirality and width of the graphene nanoribbons, and it increases with decreasing width of the nanoribbons under pure bending condition. The maximum difference of the predicted mechanical properties using the two models can exceed 300% in different loading modes. Comparing the two models with the MD results of AIREBO potential, we find that the stick-spiral model overestimates and the beam model underestimates the mechanical properties in narrow armchair graphene nanoribbons under pure bending condition.

Original languageEnglish
Article number063509
JournalJournal of Applied Physics
Volume113
Issue number6
DOIs
Publication statusPublished - 2013 Feb 14
Externally publishedYes

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harmonics
graphene
mechanical properties
molecular dynamics
chirality
equivalence
polyethylenes
finite element method
simulation

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Zhao, J., Wang, L., Jiang, J. W., Wang, Z., Guo, W., & Rabczuk, T. (2013). A comparative study of two molecular mechanics models based on harmonic potentials. Journal of Applied Physics, 113(6), [063509]. https://doi.org/10.1063/1.4791579

A comparative study of two molecular mechanics models based on harmonic potentials. / Zhao, Junhua; Wang, Lifeng; Jiang, Jin Wu; Wang, Zhengzhong; Guo, Wanlin; Rabczuk, Timon.

In: Journal of Applied Physics, Vol. 113, No. 6, 063509, 14.02.2013.

Research output: Contribution to journalArticle

Zhao, J, Wang, L, Jiang, JW, Wang, Z, Guo, W & Rabczuk, T 2013, 'A comparative study of two molecular mechanics models based on harmonic potentials', Journal of Applied Physics, vol. 113, no. 6, 063509. https://doi.org/10.1063/1.4791579
Zhao, Junhua ; Wang, Lifeng ; Jiang, Jin Wu ; Wang, Zhengzhong ; Guo, Wanlin ; Rabczuk, Timon. / A comparative study of two molecular mechanics models based on harmonic potentials. In: Journal of Applied Physics. 2013 ; Vol. 113, No. 6.
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