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Quantum Protons in One-Dimensional Water

A model of the proton system in one-dimensional water is proposed, which takes into account the Coulomb interaction between protons, quantum tunneling of protons between the nearest-neighboring positions, and the interaction of protons with the channel walls. Cases of extremely confined channels in...

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Bibliographic Details
Published in:Journal of physical chemistry. C 2022-05, Vol.126 (18), p.8100-8106
Main Authors: Ryzhkin, Mikhail I., Ryzhkin, Ivan A., Kashin, Alexey M., Zavorotnaya, Ulyana M., Sinitsyn, Vitaly V.
Format: Article
Language:English
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Summary:A model of the proton system in one-dimensional water is proposed, which takes into account the Coulomb interaction between protons, quantum tunneling of protons between the nearest-neighboring positions, and the interaction of protons with the channel walls. Cases of extremely confined channels in a hydrophilic and hydrophobic medium are studied, various approximations of the proposed model are considered, and their analogy with the corresponding electronic systems is indicated. Almost all protons of water molecules are found to be localized on broken bonds near the walls of the hydrophilic channel so that one-dimensional water can be considered as a molecular gas tightly bound to the channel walls. The mechanical motion of such water media and the diffusion of water molecules are determined by the interaction of water molecules with hydrophilic walls. Most likely, the water flow through such channels will be significantly hampered. Conversely, almost all hydrogen bonds at the center of the channel are occupied by protons in the channel with strongly hydrophobic walls, while the bonds with the walls are considerably weakened, and the mechanical behavior of one-dimensional water becomes similar to that of a solid. One-dimensional water in this form moves as a whole medium through the channel, while the hydrodynamic boundary condition on the channel walls (the velocity vanishing at the boundary) will be violated. This leads to a sharp increase of water flow through the channel compared to the classical hydrodynamic calculations of the water flow. It is assumed that one-dimensional water in this case reveals antiferromagnetic behavior.
ISSN:1932-7447
1932-7455
DOI:10.1021/acs.jpcc.2c01140