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[lammps-users] Solid state materials combustion
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[lammps-users] Solid state materials combustion


From: renefbg <renefbg@...6901...>
Date: Mon, 03 Jul 2017 21:46:41 -0300

Sorry for such a simple question, but I am having trouble in simulating the decomposition/combustion/explosion of some materials, starting in solid state.

The structure of the crystal/molecules is totally changed in the first iteraction.

I am using ReaxFF and building the data file using VMD, after creating the molecule file using avogadro and then creating the crystal structure using packmol (basically I used the crystal lattice parameters and inserted a certain amount of molecules to achieve the near-experimental density). Maybe packmol is creating a high energy distribution?

I even tried to use the fix rigid command, but it keeps the material from decomposing over time.

Thanks for any suggestions.

 

-- 
Prof. Dr. Rene F. B. Gonçalves
Departamento de Química
Instituto Tecnológico de Aeronáutica
Tel: +55 12 3947-6852
Sec: +55 12 3947-5845