I'm interested in evaluating nucleation/condensation growth rates, cylinder pressure, fluid quality, and mean fluid temperature as a pure supercritical fluid goes through a volumetric expansion across a phase change boundary. I'm looking for an MD software package that can incorporate the changing control volume boundary condition to accommodate the change in specific volume of the fluid and the loss of bulk energy in the fluid due to pv fluid work on the moving boundary during the fluid expansion.
I'm anticipating setting up the Lennard-Jones potential function for the fluids iteratively based on MD simulation of vapor pressure and equation of state near the fluid critical point.
Thanks for any recommendations that anyone can provide!
Hello Greg S. Mungas,
I do not know about the supercritical fluid but the molecular dynamics software package for modeling is YASARA dynamics modules. It's audock VINA based modelling softwares and also many of forcefeild are avl in this softwares. So, you read about it and apply specific forcefeild to supercritical fluid.
Hello Greg,
I would try with LAMMPS
http://lammps.sandia.gov/
best regards
A
Mehul and Alberto,
Thanks for your recommendations. I'm looking into these...
Greg
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