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Title: Inelastic neutron scattering and molecular simulation of the dynamics of interlayer water in smectite clay minerals

Abstract

The study of mineral–water interfaces is of great importance to a variety of applications including oil and gas extraction, gas subsurface storage, environmental contaminant treatment, and nuclear waste repositories. Understanding the fundamentals of that interface is key to the success of those applications. Confinement of water in the interlayer of smectite clay minerals provides a unique environment to examine the interactions among water molecules, interlayer cations, and clay mineral surfaces. Smectite minerals are characterized by a relatively low layer charge that allows the clay to swell with increasing water content. Montmorillonite and beidellite varieties of smectite were investigated to compare the impact of the location of layer charge on the interlayer structure and dynamics. Inelastic neutron scattering of hydrated and dehydrated cation-exchanged smectites was used to probe the dynamics of the interlayer water (200–900 cm–1 spectral region) and identify the shift in the librational edge as a function of the interlayer cation. Molecular dynamics simulations of equivalent phases and power spectra, derived from the resulting molecular trajectories, indicate a general shift in the librational behavior with interlayer cation that is generally consistent with the neutron scattering results for the monolayer hydrates. Both neutron scattering and power spectra exhibit librational structuresmore » affected by the location of layer charge and by the charge of the interlayer cation. Furthermore, divalent cations (Ba2+ and Mg2+) characterized by large hydration enthalpies typically exhibit multiple broad librational peaks compared to monovalent cations (Cs+ and Na+), which have relatively small hydration enthalpies.« less

Authors:
 [1];  [2];  [1];  [1];  [1]
+ Show Author Affiliations
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1248615
Report Number(s):
SAND-2015-10709J
Journal ID: ISSN 1932-7447; 614991
Grant/Contract Number:  
AC04-94AL85000
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 119; Journal Issue: 50; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 58 GEOSCIENCES

Citation Formats

Cygan, Randall T., Daemen, Luke L., Ilgen, Anastasia G., Krumhansl, James L., and Nenoff, Tina M. Inelastic neutron scattering and molecular simulation of the dynamics of interlayer water in smectite clay minerals. United States: N. p., 2015. Web. doi:10.1021/acs.jpcc.5b08838.
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Cygan, Randall T., Daemen, Luke L., Ilgen, Anastasia G., Krumhansl, James L., & Nenoff, Tina M. Inelastic neutron scattering and molecular simulation of the dynamics of interlayer water in smectite clay minerals. United States. https://doi.org/10.1021/acs.jpcc.5b08838
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Cygan, Randall T., Daemen, Luke L., Ilgen, Anastasia G., Krumhansl, James L., and Nenoff, Tina M. Mon . "Inelastic neutron scattering and molecular simulation of the dynamics of interlayer water in smectite clay minerals". United States. https://doi.org/10.1021/acs.jpcc.5b08838. https://www.osti.gov/servlets/purl/1248615.
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@article{osti_1248615,
title = {Inelastic neutron scattering and molecular simulation of the dynamics of interlayer water in smectite clay minerals},
author = {Cygan, Randall T. and Daemen, Luke L. and Ilgen, Anastasia G. and Krumhansl, James L. and Nenoff, Tina M.},
abstractNote = {The study of mineral–water interfaces is of great importance to a variety of applications including oil and gas extraction, gas subsurface storage, environmental contaminant treatment, and nuclear waste repositories. Understanding the fundamentals of that interface is key to the success of those applications. Confinement of water in the interlayer of smectite clay minerals provides a unique environment to examine the interactions among water molecules, interlayer cations, and clay mineral surfaces. Smectite minerals are characterized by a relatively low layer charge that allows the clay to swell with increasing water content. Montmorillonite and beidellite varieties of smectite were investigated to compare the impact of the location of layer charge on the interlayer structure and dynamics. Inelastic neutron scattering of hydrated and dehydrated cation-exchanged smectites was used to probe the dynamics of the interlayer water (200–900 cm–1 spectral region) and identify the shift in the librational edge as a function of the interlayer cation. Molecular dynamics simulations of equivalent phases and power spectra, derived from the resulting molecular trajectories, indicate a general shift in the librational behavior with interlayer cation that is generally consistent with the neutron scattering results for the monolayer hydrates. Both neutron scattering and power spectra exhibit librational structures affected by the location of layer charge and by the charge of the interlayer cation. Furthermore, divalent cations (Ba2+ and Mg2+) characterized by large hydration enthalpies typically exhibit multiple broad librational peaks compared to monovalent cations (Cs+ and Na+), which have relatively small hydration enthalpies.},
doi = {10.1021/acs.jpcc.5b08838},
journal = {Journal of Physical Chemistry. C},
number = 50,
volume = 119,
place = {United States},
year = {Mon Nov 16 00:00:00 EST 2015},
month = {Mon Nov 16 00:00:00 EST 2015}
}
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https://doi.org/10.1021/acs.jpcc.5b08838
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