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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