molecular dynamics

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

Abstract

The
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.


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


A multiscale modeling scheme based on peridynamic theory

A multiscale modeling scheme based on peridynamic theory

Rezwanur Rahman

Postdoctoral fellow, Center for simualtion, visualization and real time prediction (SiViRt), University of Texas at San Antonio)

John Foster

Assistant Professor, Department of Mechanical Engineering, University of Texas at San Antonio

Anwarul Haque


Project Associate / PhD Positions: Multiscale Simulation of Nano-Composites for Fatigue & Fracture

Applications are invited for few open positions in the area of
multiscale simulation of fatigue and fracture of advanced alloys and
nano-material based composites. Primary focus of this research is investigation
of fatigue and fracture behavior of nanomaterials and to develope various
constitutive models for continuum, based on large scale atomistic simulations.
Research effort will include development of analysis and design methods toward
improving material/structural behaviour using computer simulation. Interested
candidates should have preferably MTech/ME degree in
mechanical/civil/aerospace/material engineering discipline with good knowledge


Tuncay Yalcinkaya's picture

Full scholarships available at European Commission funded workshop on physics based material models in Izmir / Turkey

European Commission' s JRC (Joint Research Centre) is organizing the 3rd workshop on physics based material models and experimental observations (http://iwpmeo.org/) in collaboration with University of Oxford, Max-Planck-Institut für Eisenforschung and Middle East Technical University. The workshop will be held in Izmir/Turkey on 2-4 June 2014.


The role of graphene in enhancing the stiffness of polymeric material: A molecular modeling approach

The role of graphene in enhancing the stiffness of polymeric material: A molecular modeling approach

R. Rahman

Abstract:


Nuwan Dewapriya's picture

Visualizing LAMMPS molecular dynamics trajectories using visual molecular dynamics (VMD)

It is very important to visualize molecular dynamics (MD) trajectories since there are many aspects of MD simulations which are difficult to identify without a proper visualization tool. Improper bounday condition in MD is one of such examples. I use Visual Molecular Dynamics (VMD) to visualize my MD simulations. Some of my movies, created using VMD, are shown below.


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:


Likun Tan's picture

Modeling of slow time-scale behavior of fast molecular dynamic systems

 Likun Tan, Amit Acharya and Kaushik Dayal (To appear in JMPS)


Ying Li's picture

The archetype-genome exemplar in molecular dynamics and continuum mechanics

M. Steven Greene, Ying Li, Wei Chen, Wing Kam Liu


Nuwan Dewapriya's picture

Installing and running LAMMPS molecular dynamics package: nanoscale tensile test of a graphene nanoribbon using LAMMPS

I have recently created a webpage to share my knowledge on LAMMPS. I have shared some useful information and links to valuable web pages. I think my webpage contains enough information for someone to install and run LAMMPS. To demonstrate the simulation procedure of LAMMPS, I performed an uniaxial tensile test on a graphene nanoribbon. The required LAMMPS input files for the simulation is also available online. The web page is still a part of another web page, I'll create a separate one soon. You may have a look at the current version: http://www.sfu.ca/~nmallika/Nuwan/Welcome.html (under "Extra" tab)


Patrick Onck's picture

PhD position available at the University of Groningen, The Netherlands

A four-year computational Ph.D. position on "MD modelling of unfolded proteins in aging nuclear pores" is available at the University of Groningen, The Netherlands.


keten's picture

Postdoctoral Position Available at Northwestern University

A postdoctoral associate position is available immediately at the Computational Nanodynamics Group at Northwestern University. This research project focuses broadly on the atomistic and meso-scale modeling of biomolecular materials and their interfaces with engineered polymers. Nanostructural predictions, self-assembly studies, and simulations of mechanofunctional behavior constitute the scope of the project. The post-doctoral researcher will have the opportunity to investigate diverse issues related to self-assembly and mechanics phenomena in nanostructured hybrid materials that blend the best aspects of biological systems and engineered polymers.


Project Associate / PhD Positions: Multiscale Simulation of Impact and Fracture

Applications are invited for few open positions in the area of multiscale simulation of advanced alloys and nano-material based composites. Primary focus of this research is investigatation of shock and impact responses of materials. Research effort will include development of analysis and design methods toward improving material/structural behaviour using computer simulation.


Erik Bitzek's picture

2 PhD Positions in Computational Materials Science

The Atomistic Materials Modeling group of Prof. Erik Bitzek is
inviting applications for doctoral students in the area of Computational
Materials Science to join the Institute for General Materials Properties within
the Department of Materials Science of the Friedrich-Alexander-Universität
Erlangen-Nürnberg in Erlangen, Germany.

Research topics
include:


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