Studies of a lattice model of water confined in a slit pore.

Journal Article · Sat Mar 01 04:00:00 EST 2008 · Proposed for publication in an invited special edition of the Journal of Physical Chemistry.

OSTI ID:948996

Liu, J -C ^[1]; Monson, Peter A ^[1]; van Swol, Frank B

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1. University of Massachusetts, Amherst, MA

We describe an extension of the Bell-Salt lattice model of water to the study of water confined in a slit pore. Wall-fluid interactions are chosen to be qualitatively representative of water interacting with a graphite surface. We have calculated the bulk vapor-liquid phase coexistence for the model through direct Monte Carlo simulations of the vapor-liquid interface. Adsorption and desorption isotherms in the slit pore were calculated using grand canonical ensemble Monte Carlo simulations. In addition, the thermodynamic conditions of vapor-liquid equilibrium for the confined fluid were determined. Our results are consistent with recent calculations for off-lattice models of confined water that show metastable vapor states of confined water persisting beyond the bulk saturation conditions, except for the narrowest pores. The results are similarly consistent with recent experiments on water adsorption in graphitized carbon black.

• Research Organization: Sandia National Laboratories
• Sponsoring Organization: USDOE
• DOE Contract Number: AC04-94AL85000
• OSTI ID: 948996
• Report Number(s): SAND2008-2090J
• Journal Information: Proposed for publication in an invited special edition of the Journal of Physical Chemistry., Journal Name: Proposed for publication in an invited special edition of the Journal of Physical Chemistry.
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
CONFINEMENT
GRAPHITE
INTERFACES
LIQUIDS
MOLECULAR MODELS
MONTE CARLO METHOD
POROUS MATERIALS
THERMODYNAMICS
VAPORS
WATER