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Nuwan Dewapriya's blog

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Developing Mode I Cohesive Traction Laws for Crystalline UHMWPE Interphases Using Molecular Dynamics Simulations

Our latest paper, "Developing Mode I Cohesive Traction Laws for Crystalline UHMWPE Interphases Using Molecular Dynamics Simulations," is now freely accessible for the next 50 days from this link: https://authors.elsevier.com/a/1k9Pk3In-v14Go

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Shock response of polymers

Our latest article “Quantum and classical molecular dynamics simulations of shocked polyurea and polyurethane” is available freely for 50 days from this URL: https://authors.elsevier.com/a/1eJem3In-urdzV

 

 

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Thank You Reviewers

I have noticed several online postings criticizing reviewers but haven’t seen a post appreciating them. Talking more about bad reviewers can give a wrong impression to the young researchers that the majority of the reviewers are bad. Therefore, I thought of sharing my experience.

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Molecular‑level investigation on the spallation of polyurea

 

 

 

Our paper "Molecular‑level investigation on the spallation of polyurea" is freely available from this link: https://rdcu.be/cqkbG

We used molecular dynamics (MD) simulations to investigate the nanoscale mechanism associated with the spallation of polyurea, which allowed us to test some assumptions commonly made in the interpretation of similar experiments on the macroscale. 

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Characterizing fracture stress of defective graphene samples using shallow and deep artificial neural networks

Abstract: Advanced machine learning methods could be useful to obtain novel insights into some challenging nanomechanical problems. In this work, we employed artificial neural networks to predict the fracture stress of defective graphene samples. First, shallow neural networks were used to predict the fracture stress, which depends on the temperature, vacancy concentration, strain rate, and loading direction.

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Performing Uniaxial Tensile Tests of Graphene in LAMMPS

I would like to share the codes required to perform an end-to-end molecular dynamics simulation, which will be useful to the novice researchers in the filed of atomistic simulations. I focus on simulating uniaxial tensile tests of a graphene sample in the LAMMPS molecular dynamics simulator, and I have attached two MATLAB scripts to create the input files for LAMMPS and to extract data from the LAMMPS output file.

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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

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