The role of temperature in nucleation processes

Heat and mass transfers are coupled processes, also in nucleation. In principle, a nucleating cluster would have a different temperature compared to the surrounding supersaturated old phase because of the heat release involved with attaching molecules to the cluster. In turn a difference in temperature across the cluster surface is a driving...

An advanced Gibbs-Duhem integration method: Theory and applications

The conventional Gibbs-Duhem integration method is very convenient for the prediction of phase equilibria of both pure components and mixtures. However, it turns out to be inefficient. The method requires a number of lengthy simulations to predict the state conditions at which phase coexistence occurs. This number is not known from the outset of...

Computing the starting state for Gibbs-Duhem integration

Gibbs-Duhem integration implies the numerical integration of a Clapeyron equation. To start the numerical integration, an initial coexistence point and a corresponding initial slope of the Clapeyron equation are needed. In order to apply Gibbs-Duhem integration to all kinds of systems at diverse physical conditions, one has to investigate and...

Crossover model for the work of critical cluster formation in nucleation theory

We propose a relation for the work of critical cluster formation in nucleation theory W for the systems with long-range interparticle interactions. The method of bridge functions is used to combine the system behavior at sufficiently small quenches, adequately predicted by the classical nucleation theory, with nonclassical effects at deep...

Role of elasticity forces in thermodynamics of intercalation compounds: Self-consistent mean-field theory and Monte Carlo simulations

We propose a self-consistent mean-field lattice-gas theory of intercalation compounds based on effective interactions between interstitials in the presence of the host atoms. In addition to short-range screened Coulomb repulsions, usually discussed in the lattice gas models, the present theory takes into account long-range effective attractions...