Question about reactive interaction potentials

Hello Everyone,

I am wondering if the reactive potentials, for example, AIREBO can be used to polymers which have “C=O” and “O-H” and “C-O” in addition to “C-C” and “C-H” and “C=C” bonds??

I searched literature for this kind of potential used in polymers with such structures, but unfortunately got nothing.

Does anyone have experience about this?

Thanks a lot,


Hi Lili,

REBO potential for CHO, original: "J. Phys. Condens. Matter 16 7261
(2004)" and reparameterization: "Phys. Rev. B 84, 075460 (2011)" is
one choice. Unfortunately potential files are not available in

ReaxFF potential for CHO, "J. Phys. Chem. A 2008, 112", is another
choice. The potential file is in LAMMPS: ffield.reax.cho.

They both use bond orders to determine bond strengths and distinguish
single and double bonds.


Dear Ray,

Thank you for your helpful comments and the resource! As you can see from the picture attached, the polymers I am working on are very complex in their structure. So I have built them from Material Studio, since that software doesn’t have the reactive interactio​n potentials. It is really good to know that I still can find the CHO parameters for my polymers required by ReaxFF and do the simulation in Lammps.

With best regards,

Polymer-Reactive potential-Lammps.jpg

Dear Lili,

I would advise you to check the paper (Chenoweth et al, J. Phys. Chem.
A 2008, 112, 1040) to see if it is appropriate for your structures of
polycarbonate and bisphenol A. If not, you can ask Prof. Adri van
Duin at Penn St. ([email protected]...) for suggestions.