Dear all, in the frame of a research program on 2-dimensional covalent frameworks I decided to evaluate the Young modulus of graphene by means of Molecular Dynamics simulations making use of OPLS-AA Force Field.
The 2D frameworks being simulated with the very same force field, my aim was to compare the Young modulus of the frameworks to the graphene one with the same methodology and in the very same conditions. Prior to undertake this job I searched papers on graphene modulus evaluated with OPLS-AA FF with no result.
To my surprise, the simulations I carried out gave a Young modulus of graphene ranging from 10.3 to 9.8 TPa, depending on the size of the simulated (finite) sheet, which is one order of magnitude higher than what cited in literature for both actual measurements and simulations.
I am really puzzled and I will be grateful for any comment or suggestion from whoever would be so patient to go through this message.
In the attachment you my find the details.
Thanks a lot for your attention
Paolo Botto
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