Question about reactive interaction potentials

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1

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,

Lili

2

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
LAMMPS.

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.

Best,
Ray

3

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,
Lili

Polymer-Reactive potential-Lammps.jpg

4

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.

Best,
Ray