There are some problems with simulating coal pyrolysis with lammps

LAMMPS LAMMPS Beginners
1

Hello everyone, I encountered some problems when performing the pyrolysis simulation, the coal molecule I use is composed of CHONS elements, but I can’t find the corresponding Reaxff force field file, I hope you can share it with me, or you can tell me how to modify the Reaxff reaction force field that comes with LAMMPS to get what I need. Finally, thank you all for your help.

2

You can find ReaxFF parameterizations in the published literature. Some are also in NIST database for potentials. Others are available through OpenKIM. Also, the group of Adri van Duin maintains a database of ReaxFF potentials. You have to register on their website to get access.

3

Thank you for your reply which was very helpful to me！

4

Hallo Akohlmey,

you mentioned that van Duin maintains a database of ReaxFF potentials and access is granted after registering on his website.
Which website are you referring to?
I couldnt find a page where one can register.

5

Please read the documentation for the ReaxFF pair style in LAMMPS. It contains a link to Adri van Duins website where you can submit a request for access to potential files. I just checked and that link is still valid and leads to a web form.

6

https://alphataubio.com/fitsnap/reaxff.html#available-reaxff-potentials

I copy pasted them from supplementary materials of journal articles so many need minor editing

1 Like
7

Thank you. I found the link.

8

Hi Alphastudio,

thanks so much for your input.
I assume these reaxff files can used in LAMMPS without any modification?