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Re: [lammps-users] Chemical reactions
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Re: [lammps-users] Chemical reactions


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Sat, 25 Nov 2017 08:35:34 -0500



On Sat, Nov 25, 2017 at 8:14 AM, zhen xue <zhenxue112@...24...> wrote:
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.

 

Thanks In advance,
Zhen


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--
Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.