Monte Carlo simulations of phase transitions and nucleation

The present Monte Carlo model describes molecular fluxes on interphase boundaries and utilizes experimentally linked thermodynamic functions as input parameters. The simulations are applied to the Kossel cubic quasi-lattice with six intermolecular bonds. It is shown that continuity in phase transitions is created by phases coexisting in dynamic equilibrium with each other on the nanoscale. The switch observed between the first- and second-order transitions is defined by the form of chemical potential and allows to quantify different nucleation regimes in which the classical nucleation theory represents a limiting case. This mechanism also addresses the key questions of nonclassical nucleation such as the formation of clusters and intermittent phases. It provides a new quantitative justification of the Ehrenfest classification, linking this fundamental thermodynamic concept to the nucleation theory.