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[lammps-users] proper forcefield for C60 fullerene
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[lammps-users] proper forcefield for C60 fullerene


From: Ali Shomali <ali.shomali111@...24...>
Date: Tue, 1 Aug 2017 01:12:01 +0430

Hello Dear LAMMPS users

I'm trying to simulate shock wave production in  C60 fullerene crystals structures.
the problem is that since Rebo potential doesn't have long range terms, my structures compress so easily because c60 molecules don't interact so I use Airebo potential with lj term on to compensate the differences but this term makes the solid so hard to compress at high pressures and density change becomes abnormal.therefore I should apply a very great pressure to see the phase transition.  some papers also include an additional core-core Vdw force to get more accurate results how ever I cant use this method either cause in my shock modeling C60 molecules deform and 'core' cannot be defined any more. so is there any way to reduce the VdW when molecules start to get too close? or to avoid this problem by changing long range interaction form? 
I would appreciate your kind help
thanks