Nuwan Dewapriya's blog
Molecular Dynamics Simulations and Continuum Modeling of Temperature and Strain Rate Dependent Fracture Strength of Graphene
I would like to share with you our recent paper published in the Journal of Applied Mechanics: J. Appl. Mech. 81(8), 081010 (Jun 02, 2014)
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
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.