I'm using NVT ensemble to equilibrate the graphene nano sheet. after that I think I must compute vacf for atoms and perform FFT transformation to find natural frequency,Is this true procedure?
else I wonder if the ripples that makes after equilibration may bothering these steps.
Dear Sahar Rabet
I think that this procedure is quite true. I had an experience to calculate the natural frequency of a CNT, and it seemed to agree with what has been reported. If you can not do it yourself or you encounter any problem, please contact me.
Best Regards.
Dear Mohamad Bostani
Thanks for your attention.
I must excited the first mode by deforming the graphene sheet to the first mode shape,do you have any idea how can I do this?
ِDear Sahar Rabet
I do not know exactly, but the arbitrary initial displacement and/or velocity field which satisfy the boundary conditions can be used and their result are almost same. Since the boundary conditions must be satisfied, then the best choice for initial displacement can be the first mode shape multiplied to limited and small amplitude. I suggest you to read the following paper. Since you are using NVT ensemble, I think that you want to determine the Quality factor of thermoelastic damping of the graphene nano sheet.
H.F. Zhan, Y.T. Gu, "A fundamental numerical and theoretical study for the vibrational properties of nanowires".
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