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.

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

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

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7

Thank you. I found the link.

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Hi Alphastudio,

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

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i copy/pasted them from supplemental information of journal articles. if there’s a problem somewhere please let me know

10

Hallo Alpha,

I am using Material Studio 2023 and would like to do reactive MD calculations.
Can I import the reaxff files you have provided into Material Studio?
I havent found a tutorial on this and how to do it.

Any hint would be greatly appreciated.

11

Hallo akolmey,

would it be possible to do reactive MD calculations in Materials Studio 2023 with reaxff files that were created for LAMMPS?
And if yes, how can the files be imported?

12

That is a question you need to ask the Materials Studio support. This is a forum about LAMMPS and we don’t care about other software.

LAMMPS uses ReaxFF potential files in their original format for the original ReaxFF software.

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