Reax Potential Representing Bond Breaking and Reformation for C-C

LAMMPS LAMMPS Mailing List Mirror
1

Hi All,

I have been looking at the different papers on the reax potential and there doesn’t seem to be any that talk about the breaking and reformation of bonds just for carbon. Has anyone used a reax potential that involves the breaking and reformation of carbon-carbon bonds? I have also heard of reax/c but I don’t see any potentials located in the potentials folder regarding reax/c. Can anyone help me/point me in the right direction.

Thanks.

2

Aidan may be able to answer the C question. The potential files
for styles reax and reax/c are identical. Also see the examples/reax
dir for many example files.

Steve

3

In a previous thread, a version of ReaxFF was discussed that works well for
carbon nantubes and buckyballs. I have a couple of examples, if you are
interested.