Phase equilibria of water in cylindrical nanopores

Abstract

Phase equilibria of water in cylindrical nanopores were simulated in the Gibbs ensemble. The decrease of the critical temperature in the confinement compared to the bulk value attains 35% in the pores with radius R_c = 12 Å. The shape of the coexistence curve changes strongly with an increasing water–substrate interaction. This is found to be the result of a crossover from 3D surface to 2D behaviour in the surface layer. At the strongest water–substrate interactions of our study up to 3 coexistence curves are observed due to layering transitions.