Chemical reactions

Dear LAMMPS users,

Can anyone please tell me if LAMMPS (or other MD softwares) are suitable for simulating the chemical reactions among Si, O and H atoms in a process? I’m more interesting in the formation of oxides and so on in the simulations.

Thanks In advance,
Zhen

Dear LAMMPS users,

Can anyone please tell me if LAMMPS (or other MD softwares) are suitable
for simulating the chemical reactions among Si, O and H atoms in a process?
I'm more interesting in the formation of oxides and so on in the
simulations.

​yes and no. it is less a matter of the MD code and more a matter of the
type of force field you are using and having a suitable parameterization
for the specific case you are looking at.
thus the best approach to find out is to carefully search the literature
for simulations of similar problems with the same elements and conditions.
please note, that f​or classical MD simulations (unlike quantum mechanical
calculations), parameters are not just per element, but per compound and
temperature/density.
once you have identified some suitable force fields and obtained the
corresponding parameterizations, you can look into finding an MD code that
can run simulations with them.

axel.