Dear all
I have a molecular system containing metal ions in which reactions are occurred. Can I use ReaxFF force filed instead of performing DFT simulation? Can ReaxFF force field be used in ionic systems?
Regards
Mina
Dear
i think that ReaxFF will be usefull for systems with covalent or covalent/ionic bonds charatcer but this don't means it cann't be applied in ionic systems. if you would simulate bonds kinetic (break, reconstruction, ..) the ReaxFF may be very attractive.
Dear Mina Sedighi,
of course you can use the ReaxFF force field for your calculations (if parameters for your system is available). This potential formalism allows to take into account variable charges, so it can (in principle) model ionic bonds. However, you should keep in mind that ReaxxFF is an empirical potential, and that it cannot be as reliable as DFT.
One advice is to first make calculations with empirical potentials, to test many possible configurations, and then, if possible, use DFT for the most interesting ones, for confirmation.
Best,
L.P.
Of course but you need a fully tested and reliable ReaxFF parameters.However, I strongly recommend you to apply AIMD simulation if it is applicable.
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