Dear LAMMPS Users and Developers,
I am conducting molecular dynamics simulations to study the hydrolysis of dimethyl carbonate (DMC) in the presence of various catalysts under different temperature and pressure conditions:
C3H6O3+H2O→2CH3OH+CO 2
To evaluate and compare the reaction pathways, transition states, and kinetics, I need to simulate this system with the following catalyst s:
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Acidic:Sulfuric acid (H2SO4 ), Dimethyl sulf ate
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Basic:Potassium carbonate (K2CO3), DBU (C9H16 N2)
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Salts/Neutral:Sodium chloride (NaCl), Magnesium sulfate (MgSO4), Thionyl chloride (SO Cl2)
To perform these simulations using ReaxFF (pair_style reax/c), I require unified parameter files (ffield.reax) that can simultaneously describe interactions among the reactant atoms (C, H, O) and the catalyst elements: N , S, K, Na, Cl, a nd Mg.
Could you kindly direct me to or share any published ReaxFF parameter files (or combinations) that cover these elements? Any guidance on potential repositories or contact points for these specific parameterizations would be highly appre ciated.
Thank you very much for your time and support.
Sincerely,
Historic evidence shows that this kind of request has next to no chance of success when posted in LAMMPS forums. LAMMPS experts know how to install and run LAMMPS, but are rarely experts in any of the many applications that it can be used for. For this you need to contact domain experts and those are not hanging out in a forum like this one.
Pair style reax/c has been renamed to reaxff a long time ago and using reax/c will result in an error with a current version of LAMMPS.
ReaxFF is available commercially through SCM and they publish a comprehensive list of ReaxFF potential files as part of their documentation at: Included force fields - ReaxFF 2026.1 documentation
Beyond that, the canonical source of ReaxFF parameterizations is the van Duin research group at Penn State. You can register for access to their parameterization database on their homepage somewhere.
There are some more general problems, though. Typically, parameter sets for the elements you are looking for are targeted at ion solvation and not reaction kinetics, transition states etc. In fact, ReaxFF is not designed to produce those properties. Those are generally derived from quantum calculations.
Bottom line, your problem is much larger than just finding a parameter set, you would first need to validate that the method that you want to use is actually capable of representing the properties you want to analyze sufficiently well and then you also need to collaborate with people that have the expertise to train ReaxFF parameters for your specific needs, if that is at all possible.