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Title: Revealing Transition States during the Hydration of Clay Minerals

Abstract

A molecular-scale understanding of the transition between hydration states in clay minerals remains a challenging problem due to the very fast stepwise swelling process observed from Xray diffraction (XRD) experiments. XRD profile modeling assumes the coexistence of multiple hydration states in a clay sample to fit the experimental XRD pattern obtained under humid conditions. While XRD profile modeling provides a macroscopic understanding of the heterogeneous hydration structure of clay minerals, a microscopic model of the transition between hydration states is still missing. Here, for the first time, we use molecular dynamics simulation to investigate the transition states between a dry interlayer, one-layer hydrate, and two-layer hydrate. We find that the hydrogen bonds that form across the interlayer at the clay particle edge make an important contribution to the energy barrier to interlayer hydration, especially for initial hydration.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (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) (SC-22)
OSTI Identifier:
1530531
Report Number(s):
SAND-2019-6993J
Journal ID: ISSN 1948-7185; 676631
Grant/Contract Number:  
AC04-94AL85000
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry Letters
Additional Journal Information:
Journal Volume: 10; Journal Issue: 13; Journal ID: ISSN 1948-7185
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
58 GEOSCIENCES

Citation Formats

Ho, Tuan A., Criscenti, Louise J., and Greathouse, Jeffery A. Revealing Transition States during the Hydration of Clay Minerals. United States: N. p., 2019. Web. doi:10.1021/acs.jpclett.9b01565.
Ho, Tuan A., Criscenti, Louise J., & Greathouse, Jeffery A. Revealing Transition States during the Hydration of Clay Minerals. United States. doi:10.1021/acs.jpclett.9b01565.
Ho, Tuan A., Criscenti, Louise J., and Greathouse, Jeffery A. Thu . "Revealing Transition States during the Hydration of Clay Minerals". United States. doi:10.1021/acs.jpclett.9b01565.
@article{osti_1530531,
title = {Revealing Transition States during the Hydration of Clay Minerals},
author = {Ho, Tuan A. and Criscenti, Louise J. and Greathouse, Jeffery A.},
abstractNote = {A molecular-scale understanding of the transition between hydration states in clay minerals remains a challenging problem due to the very fast stepwise swelling process observed from Xray diffraction (XRD) experiments. XRD profile modeling assumes the coexistence of multiple hydration states in a clay sample to fit the experimental XRD pattern obtained under humid conditions. While XRD profile modeling provides a macroscopic understanding of the heterogeneous hydration structure of clay minerals, a microscopic model of the transition between hydration states is still missing. Here, for the first time, we use molecular dynamics simulation to investigate the transition states between a dry interlayer, one-layer hydrate, and two-layer hydrate. We find that the hydrogen bonds that form across the interlayer at the clay particle edge make an important contribution to the energy barrier to interlayer hydration, especially for initial hydration.},
doi = {10.1021/acs.jpclett.9b01565},
journal = {Journal of Physical Chemistry Letters},
number = 13,
volume = 10,
place = {United States},
year = {2019},
month = {6}
}

Journal Article:
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This content will become publicly available on June 20, 2020
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