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
![](/cms/asset/d4e6ec16-7c62-4fba-94f9-7a182786c2a7/tmph_a_1742935_uf0001_oc.jpg)
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).