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Re: [lammps-users] adding energy to a single atom
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Re: [lammps-users] adding energy to a single atom


From: nandast@...6816...
Date: Sat, 15 Jul 2017 09:19:57 -0300

Hi Axel

For my experimental configuration, ions are deposited. So, besides kinect energy, there is ionization potential energy. This energy is released as heat when the ion becomes a neutral. So I am trying to mimic this. I was thinking in add this energy as more velocity for the incoming ions, but I will spend that energy in stopping. It is a slightly different scenario. Do you think it is the only way?

Thank you

Fernanda

Citando Axel Kohlmeyer <akohlmey@...24...>:

On Fri, Jul 14, 2017 at 4:31 PM, Fernanda S Teixeira <nandast@...6816...>
wrote:

Dear LAMMPS users and developers,

   I would like to add no translational energy to a single atom (heat).
This single atom is an addatom inserted by "fix deposit" that I want to
release thermal energy after being stopped by the substrate.
  I have tried to use "fix heat" but I got a message: "Fix heat group has
no atoms" even after deposition.


fix deposit allows you to add a kinetic energy, i.e. velocity to deposited
atoms. that energy is automatically released (or rather transferred) to the
substrate, when the atoms collide with it.



  Additionaly, I want to add energy only to atoms just deposited, not to
the atoms deposited many steps before.


​you sound like you are talking about some other kind of "internal" energy,
however with classical MD point particles there is only kinetic energy.

axel.




Thanks,




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