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A comparative study of two molecular mechanics models based on harmonic potentials
- Publication Year :
- 2012
- Publisher :
- arXiv, 2012.
-
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.<br />Comment: 40 pages, 21 figures
- Subjects :
- FOS: Computer and information sciences
Condensed Matter - Materials Science
Materials science
Graphene
General Physics and Astronomy
Materials Science (cond-mat.mtrl-sci)
FOS: Physical sciences
Bending
Molecular physics
Finite element method
law.invention
Computational Engineering, Finance, and Science (cs.CE)
Molecular dynamics
law
Pure bending
Physics::Chemical Physics
Computer Science - Computational Engineering, Finance, and Science
Beam (structure)
Graphene nanoribbons
Nanomechanics
Subjects
Details
- Database :
- OpenAIRE
- Accession number :
- edsair.doi.dedup.....bfd82c8d926976a76b8c8f3f0f61df13
- Full Text :
- https://doi.org/10.48550/arxiv.1208.1353