Deformation mechanism of graphene in amorphous polyethylene: A molecular dynamics based study


current paper focuses on investigating deformation mechanism of
graphene sheets in a graphene reinforced polyethylene (Gn–PE)
nanocomposite. Classical molecular dynamics (MD) simulation was
conducted on large Gn–PE systems. Different spatial arrangements of
graphene sheets were considered in order to study the effect of nonlocal
interaction among the graphenes. In all the cases 5% weight
concentration of graphene was considered in order to prepare atomistic
models for Gn–PE. As expected, graphene seemed to enhance the overall
Young’s modulus and tensile strength of the Gn–PE nanocomposite.

Teng Li's picture

Hydrogenation-Assisted Graphene Origami (HAGO)

Hydrogenation-Assisted Graphene Origami and Its Application in Programmable Molecular Mass Uptake, Storage, and Release 

Shuze Zhu and Teng Li, ACS Nano, published online ASAP (2014)

Nuwan Dewapriya's picture

Modelling fracture of graphene using Griffith’s criterion and quantized fracture mechanics

In armchair graphene sheets, crack propagates perpendicular to the applied strain, whereas crack propagation in zigzag sheets occurs at an angle to the straining direction. This occurs due to different bond structure along armchair and zigzag directions as shown in Fig. 1. Videos 1 and 2 show the fracture of armchair and zigzag sheets, respectively.


Fig. 1: Armchair and zigzag directions of graohene

Bin Liu's picture

Mechanics interpretation on the bending stiffness and wrinkled pattern of graphene.

In this paper we attempt to answer two questions on graphene from a mechanic’s viewpoint: why does this one-atom-thick monolayer have finite bending stiffness to ensure its stability? and what is its wrinkle mechanism? As for the first question, it is found that the repulsive residual internal moment in the bond angle can lead to a nonzero bending stiffness, which makes the graphene flat. Together with long-range attraction among atoms, such as van der Waals forces, a graphene prefers to have a self-buckling wrinkled configuration with many waves. The paper can be found at


cemalbasaran's picture

Post-Doc position for Monte Carlo simulations in Graphene power electronics

A post-Doc position is available on a project on Ensemble Monte Carlo simulations of graphene for power electronics applications for studying the effect of boundary scattering of charge carriers in graphene nanoribbons. The project is sponsored by the Office of Naval Research- global (ONR) - Department of Defense (DOD)- U.S. Navy. 

This is a joint a research project between the Electronic Packaging Laboratory (EPL) at the State University of New York at Buffalo and the Nanotechnology Research Laboratory at the University of Tabuk, Saudi Arabia.

For application, please send a copy of your C.V. to Professor Tarek Ragab(email: and Professor Cemal Basaran (email:  

Papers on MD simulation and multiscale modeling of polymer based nanocomposites

Dear Colleagues,

 I am glad to share my papers on MD simulation and multiscale moldeling of polymer based nanocomposites. 
MD simulation of graphene-epoxy nanocomposites:

Harold S. Park's picture

How Graphene Slides: Measurement and Theory of Strain-Dependent Frictional Forces between Graphene and SiO2


Rui Huang's picture

Journal Club Theme of March 2013: Interfacial Adhesion of Graphene - Measurements and Analysis

Several recent papers have reported measurements of adhesion energy between graphene and other materials (e.g., Si/SiOx and copper) [1-3]. Like thin films, many experimental methods may be adopted to measure the interfacial properties of graphene, such as the pressurized blister test [2] and the double-cantilever beam test [3]. The challenges lie in the handling of atomically thin membranes and analysis/interpretation of the data.

An atomistic-based foliation model for multilayer graphene materials and nanotubes

The mechanical behavior of mono- and multi- layered graphene and carbon nanotube (CNT) systems has attracted great attention over the last decade because of their importance in nano-science and nanotechnology.

We have presented a new bulk atomistic-based continuum model for layered crystalline materials made out of two- dimensional crystalline sheets. Such systems are emerging as a new family of materials with tunable and exceptional properties (Novoselov K., 2011, Nobel lecture: Graphene: materials in the flatland. Rev. Mod. Phys. 83, 837-849), but here we particularize the model to multi-layer graphene systems, including multi- walled carbon nanotubes (MWCNTs).

Teng Li's picture

Electromechanical Properties of Graphene Drumheads




Published in the June 22, 2012 issue of Science (DOI:10.1126/science.1220335 , download PDF)

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