CO2+N2 mixture, supercritical conditions

Dear LAMMPS users,

I am a researcher in planetary science, and a complete novice in molecular dynamics simulations.
I don’t know if the scientific question, I am interested in, could be addressed by using LAMMPS. This
problem is the evaluation of the possible composition gradient, due to gravity, in a mixture of CO2 and
N2 (a few percent of N2) in supercritical conditions (i.e. ~700 K, 60-890 bars), the gradient should be around
5 ppm m^-1.
Could it be possible to get some interesting results using LAMMPS? Is the problem treatable?

I appreciate any help and, of course, I am open to any proposal for collaboration.

Many thanks in advance.

All the best,


It is not very likely, that classical MD will give you useful data, due to limitations of length and time scales. I suggest you look for published studies of MD simulations of supercritical gas systems and check out the time and length scales achieved and compare with what you would need.


1 ppm m^-1 is a macroscopic concentration gradient. On the molecular scale, it is essentially zero. The same is true for gravitational fields.