Effect of Tensile Strain on Thermal Conductivity in Monolayer Graphene Nanoribbons: A Molecular Dynamics Study

Abstract

The thermal conductivity of monolayer graphene nanoribbons (GNRs) with different tensile strain is investigated by using a nonequilibrium molecular dynamics method. Significant increasing amplitude of the molecular thermal vibration, molecular potential energy vibration and thermal conductivity vibration of stretching GNRs were detected. Some 20%∼30% thermal conductivity decay is found in 9%∼15% tensile strain of GNR cases. It is explained by the fact that GNR structural ridges scatter some low-frequency phonons which pass in the direction perpendicular to the direction of GNR stretching which was indicated by a phonon density of state investigation.

Synthesis, toxicity, biocompatibility, and biomedical applications of graphene and graphene-related materials

“…52 The high electrical conductivity is another important feature of graphene. 53,54 Graphene also has excellent thermal conductivity, gas permeability, 55,56 and high surface area. [57][58][59][60] The ballistic transport 54 and the quantum hall effect 61 of graphene are also interesting features that offer immense potential for the applications of graphene-based materials.…”

Suspended monolayer graphene traps high-speed single-walled carbon nanotube

“…Ripples are spontaneously generated on the GS after a dynamic equilibrium ( Fig. 1d) [22]. We measured that the in-plane size of the rippled rectangular GS is smaller than that of the flat rectangular GS (decreased about 0.12%).…”

“…Here, we use molecular dynamic simulation (MD) with a maximum allowed bond force criterion to investigate impact tests of a nanoparticle on a monolayer GS. The MD method is often used to study the mechanical properties of graphene and carbon nanotube (CNT) because it provides atomic-level resolution of the mechanical properties, including dynamic behavior and equilibrium properties of the nanomaterial [20][21][22][23][24][25][26].…”

“…The rippled graphene model is developed on the basis of the rectangular flat GS [22]. The transformation from the flat sheet to the rippled sheet takes place in the canonical ensemble at room temperature (300K).…”

The COMPASS force field: Validation for carbon nanoribbons

“…A condensed-phase optimised ab-initio COMPASS force field has been developed recently [40,41] and has been successfully applied in a large number of soft materials simulations with carbon nanostructures (see [42][43][44][45][46][47][48][49] and references in them). The force field has been parameterized using hundreds of molecules as a training set including molecules with sp 3 -and sp 2 -hybridized carbon atoms, but the parameterization and validation using planner monomolecular lattice structures as graphene sheets and its modifications have not been yet performed.…”