期刊
PHYSICAL REVIEW LETTERS
卷 119, 期 5, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.119.056002
关键词
-
资金
- German Research Foundation (DFG) via Cluster of Excellence [EXC 1069]
We investigate the self-dissociation of water that is nanoconfined between the sheets of a realistic layered mineral, FeS mackinawite, as well as between Lennard-Jones walls via ab initio simulations. By comparing it with the same reaction in bulk water under various thermodynamic conditions, we show that such strong two-dimensional confinement between hard surfaces greatly enhances the self-dissociation process of water-thus increasing its ionic product K-w due to nanoconfinement. In addition to providing free energies, we analyze in detail the underlying dielectric properties in terms of dipole moment distributions, and thus the polarity of the liquid, as well as local polarization fluctuations as quantified by dielectric tensor profiles perpendicular to the lamella.
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