Seeding approach to bubble nucleation in superheated Lennard-Jones fluids

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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 an equal chance to grow or shrink-in a moderately superheated liquid is a rare event. We use the Seeding method, which 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 to the liquid-to-vapor transition. We find that the Seeding method 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.
©2019 American Physical Society. This work was funded by grant FIS2016/78117-P of the MEC. C. Valeriani acknowledges financial support from FIS2016-78847-P of the MEC. The authors acknowledge the computer resources and technical assistance provided by the RES and L. G. MacDowell for useful discussions.
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