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Title: Long-Range Interactions Restrict Water Transport in Pyrophyllite Interlayers

Water diffusion within smectite clay interlayers is reduced by confinement and hence is highly determined by the interlayer spacings that are adopted during swelling. However, a molecular understanding of the short-and long-range forces governing interlayer water structure and dynamics is lacking. Using molecular dynamics simulations of water intercalated between pyrophyllite (smectite prototype) layers we provide a detailed picture of the variation of interlayered water mobility accompanying smectite expansion. Subtle changes in hydrogen bond network structure cause significant changes in water mobility that is greater for stable hydration states and reduced for intermediate separations. By studying pyrophyllite with and without external water we reveal that long-range electrostatic forces apply a restraining effect upon interlayer water mobility. Our findings are relevant for broad range of confining nanostructures with walls thin enough to permit long-range interactions that could affect the mobility of confined solvent molecules and solute species.
Authors:
 [1] ;  [2]
  1. Polish Academy of Sciences (PAS), Warsaw (Poland). Inst. of Physical Chemistry
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Publication Date:
Grant/Contract Number:
AC02-05CH11231
Type:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 6; Journal Issue: 1; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Research Org:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
58 GEOSCIENCES; geochemistry; molecular dynamics
OSTI Identifier:
1379305

Zarzycki, Piotr, and Gilbert, Benjamin. Long-Range Interactions Restrict Water Transport in Pyrophyllite Interlayers. United States: N. p., Web. doi:10.1038/srep25278.
Zarzycki, Piotr, & Gilbert, Benjamin. Long-Range Interactions Restrict Water Transport in Pyrophyllite Interlayers. United States. doi:10.1038/srep25278.
Zarzycki, Piotr, and Gilbert, Benjamin. 2016. "Long-Range Interactions Restrict Water Transport in Pyrophyllite Interlayers". United States. doi:10.1038/srep25278. https://www.osti.gov/servlets/purl/1379305.
@article{osti_1379305,
title = {Long-Range Interactions Restrict Water Transport in Pyrophyllite Interlayers},
author = {Zarzycki, Piotr and Gilbert, Benjamin},
abstractNote = {Water diffusion within smectite clay interlayers is reduced by confinement and hence is highly determined by the interlayer spacings that are adopted during swelling. However, a molecular understanding of the short-and long-range forces governing interlayer water structure and dynamics is lacking. Using molecular dynamics simulations of water intercalated between pyrophyllite (smectite prototype) layers we provide a detailed picture of the variation of interlayered water mobility accompanying smectite expansion. Subtle changes in hydrogen bond network structure cause significant changes in water mobility that is greater for stable hydration states and reduced for intermediate separations. By studying pyrophyllite with and without external water we reveal that long-range electrostatic forces apply a restraining effect upon interlayer water mobility. Our findings are relevant for broad range of confining nanostructures with walls thin enough to permit long-range interactions that could affect the mobility of confined solvent molecules and solute species.},
doi = {10.1038/srep25278},
journal = {Scientific Reports},
number = 1,
volume = 6,
place = {United States},
year = {2016},
month = {4}
}