Seeding Approach to Bubble Nucleation in Superheated Lennard Jones Fluids

Abstract

We investigate vapor homogeneous nucleation in a superheated Lennard Jones liquid with computer simulations. Special simulation techniques are required to address this study since the nucleation of a critical vapor bubble --one that has equal chance to grow or shrink-- in a moderately superheated liquid is a rare event. We use the Seeding method, that combines Classical Nucleation Theory with computer simulations of a liquid containing a vapor bubble to provide bubble nucleation rates in a wide temperature range. Seeding has been successfully applied to investigate the nucleation of crystals in supercooled fluids and here we apply it for the fist time --to the best of our knowledge-- to the liquid-to-vapor transition. We find that Seeding provides nucleation rates that are consistent with independent calculations not based on the assumptions of Classical Nucleation Theory. Different criteria to determine the radius of the critical bubble give different rate values. The accuracy of each criterion depends of the degree of superheating. Moreover, Seeding simulations show that the surface tension depends on pressure for a given temperature. Therefore, using Classical Nucleation Theory with the coexistence surface tension does not provide good estimates of the nucleation rate.

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References in corpus (4)

• Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations
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Cited by in corpus (5)

• Seeding Approach to nucleation in the NVT ensemble: the case of bubble cavitation in overstretched Lennard Jones fluids
• Equivalence between condensation and boiling in a Lennard Jones fluid
• Extending and validating bubble nucleation rate predictions in a Lennard-Jones fluid with enhanced sampling methods and transition state theory
• Droplet condensation in the lattice gas with density functional theory
• The seeding method: A test case for classical nucleation theory in small systems