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

Christelle Miqueu (1) , David Grégoire (1, 2)

1 LFCR - Laboratoire des Fluides Complexes et leurs Réservoirs
2 IUF - Institut universitaire de France

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.

Mots clés: Density functional theory; SAFT-VR; adsorption; phase transitions; nanopores

Domaines: Matériaux et structures en mécanique [physics.class-ph]; Matériaux et structures en mécanique [physics.class-ph]

Christelle Miqueu, David Grégoire. Estimation of pore pressure and phase transitions of water confined in nanopores with non-local density functional theory. Molecular Physics, 2020, ⟨10.1080/00268976.2020.1742935⟩. ⟨hal-02519071⟩