Comparison of heterogeneous and homogeneous bubble nucleation using molecular simulations

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NPT and NPzzT molecular dynamics simulations of Lennard-Jones atoms were used to compare homogeneous and heterogeneous nucleation. In the heterogeneous cases, the attraction between the fluid and a smooth fcc (100) surface was varied. Multiple simulations were used to determine nucleation times from which nucleation rates were estimated using a transient nucleation model. Calculations demonstrated a clear enhancement in nucleation rates in the heterogeneous cases compared to the homogeneous case. To obtain homogeneous nucleation rates similar to the heterogeneous cases required temperatures about 100.3em0exK higher. It was also found that void formation was favored as the attraction between the liquid and solid was decreased. Varying the system size, thermostatting method, and barostat time constant affected quantitative results, but not the qualitative trends.