TY - JOUR

T1 - A hybrid kinetic-thermodynamic Monte Carlo model for simulation of homogeneous burst nucleation

AU - Sabelfeld, Karl K.

AU - Eremeev, Georgy

PY - 2018/9/1

Y1 - 2018/9/1

N2 - 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.

AB - 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.

KW - Becker-Döring kinetics

KW - burst nucleation

KW - incubation time

KW - Monte Carlo kinetic algorithm

KW - Smoluchowski equation

UR - http://www.scopus.com/inward/record.url?scp=85050088832&partnerID=8YFLogxK

U2 - 10.1515/mcma-2018-0017

DO - 10.1515/mcma-2018-0017

M3 - Article

AN - SCOPUS:85050088832

VL - 24

SP - 193

EP - 202

JO - Monte Carlo Methods and Applications

JF - Monte Carlo Methods and Applications

SN - 0929-9629

IS - 3

ER -