[lammps-users] Liquid Argon

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1

Dear All,

I am simulating liquid argon in real units with following parameters:

mass = 39.95 g/mol
sigma = 3.4 A
epsilon = 0.238 kcal/mol
rc = 3.81 A
T = 85 K and 120 K

My question is:
what will be the lattice constant in the lattice command, 5.25 A (which is for solid argon) or some other value depending on the density of liquid argon at 85 K or 120 K and at given pressure? I am using non-periodic boundary along y-axis.

Thanks,

Bhavin Vadgama
Auburn University

2

You'll need to compute it, given the density you want
and the mass of an individual argon atom and the
lattice style you use.

Steve