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A comparative study of two molecular mechanics models based on harmonic potentials
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10.1063/1.4791579
/content/aip/journal/jap/113/6/10.1063/1.4791579
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/6/10.1063/1.4791579
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

The beam structures of the armchair and the zigzag graphene nanoribbons in the FE method based on the beam elements (L/W = 1, L = 14.7 nm).

Image of FIG. 2.
FIG. 2.

(a) One cell of a finite width armchair graphene sheet under coupling loading force F and moment M, (b) angle increment of (a) for the stick-spiral model, (c) one cell of a finite width zigzag graphene sheet under coupling loading force F and moment M, (d) angle increment of (c) for the stick-spiral model.

Image of FIG. 3.
FIG. 3.

The distribution of beam bending stiffness with N/M under coupling loading force F and moment M in the finite width graphene nanoribbons, (a) armchair, (b) zigzag.

Image of FIG. 4.
FIG. 4.

The value of from two models and different beam bending stiffness in the finite width graphene nanoribbons.

Image of FIG. 5.
FIG. 5.

Finite width armchair and zigzag graphite nanoribbons under pure bending at bending angle = 15°, (a) armchair L/W = 60, (b) armchair L/W = 20, (c) armchair L/W = 7.5, (d) zigzag L/W = 52, (e) zigzag L/W = 20.8, (f) zigzag L/W = 7.4.

Image of FIG. 6.
FIG. 6.

The zoomed-in view of the graphene nanoribbons in Fig. 5 , (a)azoomed-in view of Fig. 5(a) , (b) a zoomed-in view of Fig. 5(b) , (c) a zoomed-in view of Fig. 5(c) , (d) a zoomed-in view of Fig. 5(d) , (e) a zoomed-in view of Fig. 5(e) , (f) a zoomed-in view of Fig. 5(f) .

Image of FIG. 7.
FIG. 7.

(a) The total energy-strain and (b) the surface stress-strain curves of the armchair and the zigzag graphene sheet under uniaxial tension and pure shear in Figs. 1(a) and 1(b) .

Image of FIG. 8.
FIG. 8.

The surface tensile and shear stress-strain curves of FE method in Fig. 1 . (a) chirality effect, (b) Poisson's ratio effect, (c) Young's modulus effect.

Image of FIG. 9.
FIG. 9.

The surface tensile stress ratios and bending moment ratios between MD and FE results in finite width armchair and zigzag graphene nanoribbons, (a) the surface tensile ratios in the armchair and the zigzag nanoribbons, (b) bending moment ratios in the armchair nanoribbons, (c) bending moment ratios in the zigzag nanoribbons.

Image of FIG. 10.
FIG. 10.

Bond length distributions of the armchair and zigzag graphene nanoribbons with different bending angles in Fig. 6 , (a) armchair L/W = 60, (b) armchair L/W = 20, (c) armchair L/W = 7.5, (d) zigzag L/W = 52, (e) zigzag L/W = 20.8, (f) zigzag L/W = 7.4.

Image of FIG. 11.
FIG. 11.

Angle distributions of armchair and zigzag graphene nanoribbons with different bending angles in Fig. 6 , (a) armchair L/W = 60, (b) armchair L/W = 20, (c) armchair L/W = 7.5, (d) zigzag L/W = 52, (e) zigzag L/W = 20.8, (f) zigzag L/W = 7.4.

Image of FIG. 12.
FIG. 12.

The spatial distributions of the bond length in armchair and zigzag graphene nanoribbons at the bending angle 15°, (a) armchair L/W = 60, (b) armchair L/W = 20, (c) armchair L/W = 7.5, (d) zigzag L/W = 52, (e) zigzag L/W = 20.8, (f) zigzag L/W = 7.4.

Image of FIG. 13.
FIG. 13.

The spatial distributions of the average angle increment in armchair and zigzag graphene nanoribbons at the bending angle 15°, (a) armchair L/W = 60, (b) armchair L/W = 20, (c) armchair L/W = 7.5, (d) zigzag L/W = 52, (e) zigzag L/W = 20.8, (f) zigzag L/W = 7.4.

Image of FIG. 14.
FIG. 14.

Bending moment ratios between MD and FE results for graphene nanoribbons with different EI/b.

Image of FIG. 15.
FIG. 15.

One polyethylene chain under coupling loading force f and moment m. (a) schematic illustration of the loading condition, (b) the distribution of beam bending stiffness with n/m, (c) Stress-strain curves under tension and (d) bending moment ratios between united-atom MD and FE results in a single PE chain.

Image of FIG. 16.
FIG. 16.

Total energy increment with present harmonic potentials and AIREBO potential in armchair and zigzag graphene nanoribbons under tension and pure bending. (a) armchair nanoribbons under tension, (b) zigzag nanoribbons under tension, (c) armchair nanoribbons under pure bending, (d) zigzag nanoribbons under pure bending.

Image of FIG. 17.
FIG. 17.

Distribution of the two models to AIREBO ratios with L/W.

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/content/aip/journal/jap/113/6/10.1063/1.4791579
2013-02-12
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A comparative study of two molecular mechanics models based on harmonic potentials
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/6/10.1063/1.4791579
10.1063/1.4791579
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