Phase behavior of water-like models in nanoscopic pores of slit shape. Predictions from a density functional theory

TL;DR

This study uses density functional theory to analyze how water-like models behave in nanoscopic slit pores, focusing on phase diagram topology and the effects of water-graphite interactions.

Contribution

It provides a theoretical analysis of phase behavior and crossover temperature trends for water models confined in slit pores, complementing simulation results.

Findings

Topology of phase diagram changes with confinement

Crossover temperature depends on water-graphite interaction strength

Water film growth characterized by density profiles

Abstract

We have explored the phase behavior of a set of water-like models in slit pores of nanoscopic dimensions. The interaction between water and pore walls mimics the graphite surface. A version of density functional method is used as theoretical tools. The fluid models are adopted from the work of Clark et al. [Mol. Phys., 2006, 104, 3561]. They reproduce the bulk water vapor-liquid coexistence envelope adequately. Our principal focus is on changes of topology of the phase diagram of confined water and establishing trends of behavior of the crossover temperature between condensation and evaporation on the strength of water-graphite interaction potential. Growth of the water film on the pore walls is illustrated in terms of the density profiles. Theoretical results are discussed in context of computer simulation findings for water models in pores.