title: Water adsorption in ion-bearing nanopores.
abstract: Grand canonical Monte Carlo simulations are used to examine the adsorption of water into cylindrical nanopores containing single ions. The isotherms for water adsorbing into nanopores with radii of 0.44, 0.54, 0.64, and 0.74 nm and containing Na+, K+, Ca2+, Cl-, or F- at 298 K are computed. In all cases the nanopores are found to fill at reservoir chemical potentials below the chemical potential of saturated water vapor at 298 K. The threshold chemical potential is found to be sensitive to both the size of the channel and the ion species, with the anion-bearing pores filling at lower chemical potentials. Additionally, the filling threshold chemical potential is found to decrease as the radius of the pores is decreased. Pores with K+ and Cl- are compared, and the Cl- pores are found to exhibit higher water densities in the filled states and a more energetically favorable water structure while yielding lower per particle entropies. Sample simulation configurations are also examined and indicate that at low chemical potentials, the adsorbed water forms a cluster around the ion. Finally, the influence of the choice of water model on the adsorption isotherms is examined.
authors.affiliation: Department of Physics, University of British Columbia, Vancouver, BC V6T 1Z1, Canada. glakatos@zodiac.chem.ubc.ca
authors.forename: G
authors.initials: G
authors.lastname: Lakatos
authors.forename: G N
authors.initials: GN
authors.lastname: Patey
mesh_terms: D000327:Adsorption; D003198:Computer Simulation; D004573:Electrolytes / Q000737:chemistry*; D007477:Ions / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D049329:Nanostructures / Q000737:chemistry* / Q000648:ultrastructure*; D014867:Water / Q000737:chemistry*
chemical_list: D004573:Electrolytes; D007477:Ions; D014867:Water