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molecular dynamics

jsegurado's picture

Reminder: Call for abstracts International Workshop on Computational Mechanics of Materials in Madrid, Spain on October 1st-3rd

This is a reminder to invite you to submit an abstract for the 24th International Workshop on
Computational Mechanics of Materials (IWCMM 24) in Madrid, Spain on October 1st-3rd.
The abstract submission will close in
less than 3 weeks.


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

Associate Professor, Department of Aerospace Engineering and Mechanics, University of Alabama


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 ( 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.

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:

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.


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