Estimation of pore pressure and phase transitions of water confined in nanopores with non-local density functional theory

Abstract

In this paper, the non-local density functional theory is used in combination with SAFT-VR, to investigate the pore pressure behaviour of water confined in various nanopores. Due to the efficiency and low computational cost of the method, many configurations and thermodynamic conditions are explored. In particular, capillary condensation and evaporation of water, their impact on the pore pressure, and the effect of surface activation are evaluated. Successive first-order phase transitions of ultra-confined water monolayer are also highlighted.

GRAPHICAL ABSTRACT

KEYWORDS:

• Density functional theory
• SAFT-VR
• adsorption
• phase transitions
• nanopores

Acknowledgements

This research was carried under the framework of the E2S UPPA hub Newpores supported by the ‘Investissements d'Avenir’ French programme managed by ANR (ANR-16-IDEX-0002).

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This research was carried under the framework of the E2S UPPA hub Newpores supported by the ‘Investissements d'Avenir’ French programme managed by ANR (ANR-16-IDEX-0002).