[lammps-users] Vibrating or moving CO2 molecules?

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1

Dear all ,

i have created a CO2 simulation. i visualized it and i saw that my molecules are vibrating. Aren't they supposed to move after the integration?

Regards
Dimitris

CO2data.data (14.7 KB)

2

a few questions instead of an answer, since most of it
you have to find out for yourself.

how does your system's initial configuration, specifically its density and the
temperature that you are using, relate to the phase diagram of co2?

what amount of kinetic energy is required to evaporate co2?
how large a temperature fluctuation would that be equivalent to
given the number of molecules that you have in your system?

for what point in the phase diagram were your non-bonded
parameters derived for?

cheers,
    axel.

3
4

Dear Alex,

What i did is that:

I created a script which create the initial positions of CO2 molecules, arbitrary until now just to see what's going on. So i haven't connect this with some density and temperature yet.
The non-bonded parameters were taken from some papers.there they don't mention anything about phase diagram.

Cheers
Dimitris

5

if you don't know whether your system should be a solid or not,
how would you know the molecules would move around??

axel.