Ion Dissociation Dynamics in an Aqueous Premelting Layer

Niblett, Samuel P.; Limmer, David T.

doi:10.1021/acs.jpcb.0c11286

Title: Ion Dissociation Dynamics in an Aqueous Premelting Layer

Abstract

Using molecular dynamics simulations and methods of importance sampling, we study the thermodynamics and dynamics of sodium chloride in the aqueous premelting layer formed spontaneously at the interface between ice and its vapor. We uncover a hierarchy of time scales that characterize the relaxation dynamics of this system, spanning the picoseconds of ionic motion to the tens or hundreds of nanoseconds associated with fluctuations of the liquid-crystal interface in their presence. We find that ions distort both local interfaces, incurring restoring forces that result in the ions preferentially residing in the middle of the layer. While ion pair dissociation is thermodynamically favorable, these structural and dynamic effects cause its rate to vary by over an order of magnitude through the layer, with a maximum rate significantly depressed from the corresponding bulk value. The solvation environment of ions in the premelting layer is distinct from that in a bulk liquid, being dominated by slow reorganization of water molecules and a water structure intermediate between ice and its melt.

Authors:

^[1];

^[2]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
Univ. of California, Berkeley, CA (United States); Kavli Energy NanoScience Institute, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Publication Date:: Mon Feb 22 00:00:00 EST 2021

Research Org.:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR). Scientific Discovery through Advanced Computing (SciDAC)

OSTI Identifier:: 1826910

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry

Additional Journal Information:: Journal Volume: 125; Journal Issue: 8; Journal ID: ISSN 1520-6106

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Interfaces; Dissociation; Layers; Molecules; Ions

Citation Formats


                    Niblett, Samuel P., and Limmer, David T. Ion Dissociation Dynamics in an Aqueous Premelting Layer.  United States: N. p., 2021. 
Web.  doi:10.1021/acs.jpcb.0c11286.

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                    Niblett, Samuel P., & Limmer, David T. Ion Dissociation Dynamics in an Aqueous Premelting Layer.  United States.  https://doi.org/10.1021/acs.jpcb.0c11286

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                    Niblett, Samuel P., and Limmer, David T. Mon .  
"Ion Dissociation Dynamics in an Aqueous Premelting Layer".  United States.  https://doi.org/10.1021/acs.jpcb.0c11286.  https://www.osti.gov/servlets/purl/1826910.

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@article{osti_1826910,

  title        = {Ion Dissociation Dynamics in an Aqueous Premelting Layer},

  author       = {Niblett, Samuel P. and Limmer, David T.},

  abstractNote = {Using molecular dynamics simulations and methods of importance sampling, we study the thermodynamics and dynamics of sodium chloride in the aqueous premelting layer formed spontaneously at the interface between ice and its vapor. We uncover a hierarchy of time scales that characterize the relaxation dynamics of this system, spanning the picoseconds of ionic motion to the tens or hundreds of nanoseconds associated with fluctuations of the liquid-crystal interface in their presence. We find that ions distort both local interfaces, incurring restoring forces that result in the ions preferentially residing in the middle of the layer. While ion pair dissociation is thermodynamically favorable, these structural and dynamic effects cause its rate to vary by over an order of magnitude through the layer, with a maximum rate significantly depressed from the corresponding bulk value. The solvation environment of ions in the premelting layer is distinct from that in a bulk liquid, being dominated by slow reorganization of water molecules and a water structure intermediate between ice and its melt.},

  doi          = {10.1021/acs.jpcb.0c11286},

  journal      = {Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry},

  number       = 8,

  volume       = 125,

  place        = {United States},

  year         = {Mon Feb 22 00:00:00 EST 2021},

  month        = {Mon Feb 22 00:00:00 EST 2021}

}

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Title: Ion Dissociation Dynamics in an Aqueous Premelting Layer

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Bond-orientational order in liquids and glasses journal, July 1983

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Optical study of surface melting on ice journal, April 1993

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Surface premelting of water ice
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Transmission Coefficients, Committors, and Solvent Coordinates in Ion-Pair Dissociation
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Markoff Random Processes and the Statistical Mechanics of Time‐Dependent Phenomena. II. Irreversible Processes in Fluids
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Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
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