RT Journal Article
T1 Seeding approach to nucleation in the NVT ensemble: The case of bubble cavitation in overstretched Lennard Jones fluids
A1 Rosales Peláez, Pablo
A1 Sánchez Burgos, Ignacio
A1 Valeriani, Chantal
A1 Vega De Las Heras, Carlos
A1 Sanz García, Eduardo Santiago
AB 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.
PB American Physical Society
SN 2470-0045
YR 2020
FD 2020-02-25
LK https://hdl.handle.net/20.500.14352/6200
UL https://hdl.handle.net/20.500.14352/6200
LA eng
NO ©2020 American Physical Society. This work was funded by Grant No. FIS2016/78117-P of the MEC. C. Valeriani thanks financial support from FIS2016-78847-P of the MEC. The authors acknowledge the computer resources and technical assistance provided by the RES. P.R. thanks a doctoral grant from UCM.
NO Ministerio de Educación y Ciencia (MEC)
NO Universidad Complutense de Madrid (UCM)
DS Docta Complutense
RD 5 may 2025