Nanoconfinement in Slit Pores Enhances Water Self-Dissociation

Nanoconfinement in Slit Pores Enhances Water Self-Dissociation 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 Kw 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review Letters American Physical Society (APS)

Nanoconfinement in Slit Pores Enhances Water Self-Dissociation

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Nanoconfinement in Slit Pores Enhances Water Self-Dissociation

Abstract

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 Kw 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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Publisher
American Physical Society (APS)
Copyright
Copyright © © 2017 American Physical Society
ISSN
0031-9007
eISSN
1079-7114
D.O.I.
10.1103/PhysRevLett.119.056002
Publisher site
See Article on Publisher Site

Abstract

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 Kw 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.

Journal

Physical Review LettersAmerican Physical Society (APS)

Published: Aug 4, 2017

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