Theoretical description of the nucleation of vapor bubbles in a superheated fluid

TL;DR

This paper uses density functional theory and the nudged elastic band technique to accurately analyze vapor bubble nucleation in superheated fluids, challenging previous claims of an activated instability in the process.

Contribution

It provides a novel theoretical framework for describing bubble nucleation pathways and critically compares different computational methods for determining the critical nucleus.

Findings

Accurate determination of the critical nucleus size.

Unbiased density profile along the nucleation pathway.

Refutation of the activated instability claim.

Abstract

The nucleation of vapor bubbles within a superheated fluid is studied using density functional theory. The nudged elastic band technique is used to find the minimum energy pathway from the metastable uniform liquid to the stable uniform gas thus emphasizing the analogy between the the nucleation problem and that of chemical reactions. The result is both an accurate determination of the critical nucleus and an unbiased description of the density profile at various points along the path between the free energy extrema. This calculation is compared to two other methods: the use of parametrized profiles and constrained minimization of the free energy. The results indicate that the recent claim, based on the constraint method, that bubble nucleation and growth involves an activated instability is incorrect.