CO2+N2 mixture, supercritical conditions

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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,

Daniel

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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.

Axel.

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