QuantumATK Forum

QuantumATK => Scripts, Tutorials and Applications => Topic started by: abhijeetdhakane on September 15, 2017, 21:07

Title: Diffusion of gases through material
Post by: abhijeetdhakane on September 15, 2017, 21:07

I am interested to do molecular dynamics simulation (Classical) in VNL. Is it possible to do it in VNL? Is anybody tried it before? I want to try for Cu over N2 gas


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Dots were nitrogen gas and || were Cu material. Want to heat this system and just want to verify is nitrogen molecules were able to pass Cu or not using classical model and potentials. If anyone tried it before please help me to do it.

Title: Re: Diffusion of gases through material
Post by: Ulrik G. Vej-Hansen on September 17, 2017, 21:50

Please see our entire section of tutorials on MD: http://docs.quantumwise.com/tutorials/molecular_dynamics.html