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

Abstract

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.