Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 142, Issue 12, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.4914461
Keywords
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Funding
- U.S. Department of Energy, Office of Basic Science [DE-SC 0004406]
- Czech Science Foundation [GP13-35793P]
- Office of Science of the U.S. Department of Energy [DEAC02-05CH11231]
- Extreme Science and Engineering Discovery Environment (XSEDE)
- NSF [OCI-1053575]
- Projects of Large Infrastructure for Research, Development, and Innovations [LM2010005]
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Using a newly developed grand canonical Monte Carlo approach based on fractional exchanges of dissolved ions and water molecules, we studied equilibrium partitioning of both components between laterally extended apolar confinements and surrounding electrolyte solution. Accurate calculations of the Hamiltonian and tensorial pressure components at anisotropic conditions in the pore required the development of a novel algorithm for a self-consistent correction of nonelectrostatic cut-off effects. At pore widths above the kinetic threshold to capillary evaporation, the molality of the salt inside the confinement grows in parallel with that of the bulk phase, but presents a nonuniform width-dependence, being depleted at some and elevated at other separations. The presence of the salt enhances the layered structure in the slit and lengthens the range of inter-wall pressure exerted by the metastable liquid. Solvation pressure becomes increasingly repulsive with growing salt molality in the surrounding bath. Depending on the sign of the excess molality in the pore, the wetting free energy of pore walls is either increased or decreased by the presence of the salt. Because of simultaneous rise in the solution surface tension, which increases the free-energy cost of vapor nucleation, the rise in the apparent hydrophobicity of the walls has not been shown to enhance the volatility of the metastable liquid in the pores. (C) 2015 AIP Publishing LLC.
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