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Influence of hydrogen functionalization on the fracture strength of graphene and the interfacial properties of graphene–polymer nanocomposite.

Nuwan Dewapriya's picture

Abstract

Using molecular dynamics and classical continuum concepts, we investigated the effects of hydrogen functionalization on the fracture strength of graphene and also on the interfacial properties of graphene–polymer nanocomposite. Moreover, we developed an atomistic model to assess the temperature and strain rate dependent fracture strength of functionalized graphene along various chiral directions. Results indicate that hydrogen functionalization at elevated temperatures highly degrade the fracture strength of graphene. The functionalization also deteriorates the interfacial strength of graphene–polymer nanocomposite. Near-crack-tip stress distribution depicted by continuum mechanics can be successfully used to investigate the impact of hydrogen passivation of dangling carbon bonds on the strength of graphene. We further derived a continuum-based model to characterize the non-bonded interaction of graphene–polymer nanocomposite. These results indicate that classical continuum concepts are accurate even at a scale of several nanometers. Our work provides a remarkable insight into the fracture strength of graphene and graphene–polymer nanocomposites, which are critical in designing experimental and instrumental applications.

Fig: (a) The initial configuration of the simulated graphene–polymer system. (b) Variation of cohesive energy with h. (c)–(h) Deformation of the graphene sheet at various values of h. The corresponding positions of (c)–(h) in (b) are indicated by arrows.

 

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Comments

Dear Mr. Nuwan Dewapriya,

I am trying to simulate the interation between 2 graphene sheets in Abaqus. I follow some published papers to model graphene sheet as shell element and connect 2 layers by van der Waals forces, but I have some problems in this work. I don't know really what unit scale I should use. If I use SI(m) and SI(mm), I cannot display the result because it outsize of approximate size of Abaqus.

It is really a big problem with me. Could you please teach me what I should do to model and simualte graphene layers in Abaqus. What kind of element I should use and how can I display the analysis results as your clips.  Thank you very much!

 

Nuwan Dewapriya's picture

Dear Tron,

Unortunately I haven't done any work on modelling graphene using a finite element package. I'm not familiar with Abaqus, so I cannot comment on this issue. I have seen some work on FE modelling of graphene. If you could contact authors of this paper: http://nanoscalereslett.springeropen.com/articles/10.1186/1556-276X-7-595, they might be able to suggest you someting useful.

Hi Tron,

Are you stil trying to simulate the problem? If so, is it 2D or 3D model? What kind of element are you using now?

 

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