Characterizing the Mechanical Properties of Graphene and Single Walled Carbon Nanotubes

Abstract

In this study, the mechanical properties of graphene and single walled carbon nanotubes (SWCNTs) were investigated based on molecular dynamics (MD) simulation. During the characterization of the mechanical properties, the atomistic interactions of the carbon atoms were described using the bonded and non-bonded energies. The bonded energy consists of four different interactions: Bond stretching, bond angle bending, dihedral angle torsion, and inversion. On the other hand, the non-bonded interaction between the carbon atoms within the cut-off ranges was regarded as the van der Waals (vdW) force. The effect of vdW force on the mechanical properties of graphene and SWCNTs would be mainly of concern. Simulation results indicated that the Young's modulus of the graphene with vdW force included is 15% higher than that without considering any vdW interaction. The same tendency also was observed in the armchair and zig-zag SWCNTs. Furthermore, it was revealed that the increment of moduli caused by the vdW force could be primarily attributed to the 1-4 vdW interaction. The influence of the vdW interactions on the mechanical properties of graphene and SWCNTs was then elucidated using the parallel spring concept.

Graphene-reinforced thermoplastic polyurethane nanocomposites: A simulation and experimental study

“…The stress–strain curve along the zigzag orientation is used for the evaluation of Young’s modulus ( E xx ) at 300 K. The obtained results of graphene (as shown in Figure 5) are in good agreement with those obtained from other MD simulations 40 –43 and also from other experimental studies. 44,45 In the second case, the TPU results are compared. The obtained Young’s modulus of TPU (as shown in Figure 6) is in good agreement with the previous MD simulation values 46,47 and experimental results.…”

Postbuckling of Curved Carbon Nanotubes Using Energy Equivalent Model

“…Shokrieh and Rafiee [13] and Shodja and Delfani [14] presented analytical formulations to predict the elastic moduli of graphene sheets and CNTs using a linkage between lattice molecular structure and equivalent discrete frame structure. Tzeng and Tsai [15] investigated the mechanical properties of graphene and single walled carbon nanotubes based on molecular dynamics (MD) simulation. Joshi et al [16] modeled the elastic behavior of CNTs reinforced composites by using the multiscale representative volume ele-ment approach.…”

“…axial buckling loads (nN) for armchair CNT using DIQM , . Armchair (5,5) Armchair(10,10) Armchair(15,15) Armchair(20,20) …”