Nucleation in hydrophobic cylindrical pores : a lattice model

TL;DR

This study models the nucleation process during capillary evaporation in hydrophobic cylindrical pores using a lattice model, combining mean-field and Monte Carlo methods to analyze nucleation mechanisms and compare with classical theory.

Contribution

It introduces a lattice model approach to study nucleation in hydrophobic pores, highlighting asymmetric vapor bubble formation and validating classical nucleation theory in confined systems.

Findings

Nucleation occurs via asymmetric vapor bubbles at the pore surface.

Good agreement with classical nucleation theory even in highly confined systems.

Monte Carlo simulations support the mean-field analysis of phase transitions.

Abstract

We consider the nucleation process associated with capillary condensation of a vapor in a hydrophobic cylindrical pore (capillary evaporation). The liquid-vapor transition is described within the framework of a simple lattice model. The phase properties are characterized both at the mean-field level and using Monte-Carlo simulations. The nucleation process for the liquid to vapor transition is then specifically considered. Using umbrella sampling techniques, we show that nucleation occurs through the condensation of an asymmetric vapor bubble at the pore surface. Even for highly confined systems, good agreement is found with macroscopic considerations based on classical nucleation theory. The results are discussed in the context of recent experimental work on the extrusion of water in hydrophobic pores.