A hybrid kinetic-thermodynamic Monte Carlo model for simulation of homogeneous burst nucleation

Sabelfeld Karl K. () and Eremeev Georgy ()
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Sabelfeld Karl K.: Institute of Computational Mathematics and Mathematical Geophysics, Russian Academy of Sciences, Lavrentiev Str., 6, 630090Novosibirsk, Russia
Eremeev Georgy: Novosibirsk State University, Pirogova Str., 1, 630090Novosibirsk, Russia

Monte Carlo Methods and Applications, 2018, vol. 24, issue 3, 193-202

Abstract: We develop in this paper a hybrid kinetic Monte Carlo and continuous thermodynamically based model for the simulation of homogeneous nucleation under burst regime when a long incubation time is followed by rapid nucleation of stable nuclei. In this model we assume that the kinetics of particle nucleation and disaggregation is governed by a Smoluchowski equation while the size of a stable nuclei is taken from the thermodynamic theory of nucleation with varying supersaturation under metastable conditions. We show that the Smoluchowski equations without the metastable conditions cannot describe the regime of burst nucleation showing the following general feature: the longer the incubation time, the slower the nucleation rate even if a multiple disaggregation is assumed. In contrast, a combined hybrid Monte Carlo and metastable thermodynamic model suggested is able to predict a long incubation time followed by rapid nucleation regime. A series of numerical simulations presented supports this conclusion.

Keywords: Smoluchowski equation; Becker–Döring kinetics; burst nucleation; incubation time; Monte Carlo kinetic algorithm (search for similar items in EconPapers)
Date: 2018
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Persistent link: https://EconPapers.repec.org/RePEc:bpj:mcmeap:v:24:y:2018:i:3:p:193-202:n:4

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DOI: 10.1515/mcma-2018-0017

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