Force field for chemical reactions

Hi All

Is it possible to simulate chemical reactions in LAMMPS?

I’ve not seen such capabilities ever. But, I’ve heard of some reaction force fields.

In brief, I aim to simulate processes such as salt dissolution/precipitation, or fuel combustion.

Hi All

Is it possible to simulate chemical reactions in LAMMPS?

​yes.​

I've not seen such capabilities ever. But, I've heard of some reaction
force fields.

​there are several ways to realize chemical reactions in LAMMPS which are
suitable for different use cases.

In brief, I aim to simulate processes such as salt
dissolution/precipitation, or fuel combustion.

​you are approaching the issue from the wrong end. the way to go about this
is to first do a thorough review of relevant literature.
once you find publications describing in sufficient detail the workflow for
something that is sufficiently similar to what you want to do, you can look
up what kind of force field and other tools you need and then start by
reproducing those publications and then advancing to the project of your
desire.

dissolving and precipitating salts are actually not considered chemical
reactions and have other challenges due to length and time scales.
fuel combustion has indeed be done and is a well known early use case for
reactive force fields.

​axel.​