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Docta Complutense author Rosales Peláez, Pablo author Sánchez Burgos, Ignacio author Valeriani, Chantal author Vega De Las Heras, Carlos author Sanz García, Eduardo Santiago 2023-06-16T15:17:23Z 2023-06-16T15:17:23Z 2020-02-25 2470-0045 10.1103/PhysRevE.101.022611 https://hdl.handle.net/20.500.14352/6200 https://doi.org/10.1103/PhysRevE.101.022611 https://journals.aps.org/ Simulations are widely used to study nucleation in first order phase transitions due to the fact that they have access to the relevant length and time scales. However, simulations face the problem that nucleation is an activated process. Therefore, rare event simulation techniques are needed to promote the formation of the critical nucleus. The Seeding method, where the simulations are started with the nucleus already formed, has proven quite useful in efficiently providing estimates of the nucleation rate for a wide range of orders of magnitude. So far, Seeding has been employed in the NPT ensemble, where the nucleus either grows or redissolves. Thus, several trajectories have to be run in order to find the thermodynamic conditions that make the seeded nucleus critical. Moreover, the nucleus lifetime is short and the statistics for obtaining its properties is consequently poor. To deal with these shortcomings we extend the Seeding method to the NVT ensemble. We focus on the problem of bubble nucleation in a metastable Lennard Jones fluid. We show that, in the NVT ensemble, it is possible to equilibrate and stabilise critical bubbles for a long time. The nucleation rate inferred from NVT-Seeding is fully consistent with that coming from NPT-Seeding. The former is quite suitable to obtain the nucleation rate along isotherms, whereas the latter is preferable if the dependence of the rate with temperature at constant pressure is required. Care should be taken with finite size effects when using NVT-Seeding. Further work is required to extend NVT seeding to other sorts of phase transitions. eng Seeding approach to nucleation in the NVT ensemble: The case of bubble cavitation in overstretched Lennard Jones fluids journal article URL https://docta.ucm.es/bitstreams/f53d881b-a9cf-47c0-97b4-9ac10c9a4c5a/download File MD5 14123fb867dc7699fd3baec7714f9b81 703380 application/pdf Valeriani09libre.pdf