Large Scale Molecular Dynamics Simulations of Homogeneous Nucleation

Understand

We present results from large-scale molecular dynamics (MD) simulations of homogeneous vapor-to-liquid nucleation.

• The simulations contain between one and eight billion Lennard-Jones (LJ) atoms, covering up to 1.2 {\mu}s (56 million time-steps).
• They cover a wide range of supersaturation ratios, S=1.55 to 10^4, and temperatures from kT = 0.3 to 1.0 {\epsilon} (where {\epsilon} is the depth of the LJ potential, and k the Boltzmann constant).
• We have resolved nucleation rates as low as 10^{17} cm^{-3} s^{-1} (in the argon system), and critical cluster sizes as large as 100 atoms.