Questions about REBO/AIREBO implementation

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1

Hi Michael,

Regarding point (2), the coordination numbers in REBOII and AIREBO are actually the same. If you look in Brenner(2002) Eq. (9) and (10), you can see that the sum is over k but exclude i and j. The notation in this paper is confusing since in principle N should depend in i and j.

Best regards,

Cyril

2

That it is. Tricky! (and making matters worse is the fact that Nk also appears in equation 17 where it apparently does mean the total coordination, so that the xik are basically Nik). Thanks for pointing this out.