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Title: Molecular dynamics simulations of cesium adsorption on illite nanoparticles

Abstract

Here we present that the charged surfaces of micaceous minerals, especially illite, regulate the mobility of the major radioisotopes of Cs (134Cs,135Cs,137Cs) in the geosphere. Despite the long history of Cs adsorption studies, the nature of the illite surface sites remains incompletely understood. To address this problem, we present atomistic simulations of Cs competition with Na for three candidate illite adsorption sites – edge, basal plane, and interlayer. Our simulation results are broadly consistent with affinities and selectivities that have been inferred from surface complexation models. Cation exchange on the basal planes is thermodynamically ideal, but exchange on edge surfaces and within interlayers shows complex, thermodynamically non-ideal behavior. The basal planes are weakly Cs-selective, while edges and interlayers have much higher affinity for Cs. The dynamics of Na-Cs exchange are rapid for both cations on the basal planes, but considerably slower for Cs localized on edge surfaces. Lastly, in addition to new insights into Cs adsorption and exchange with Na on illite, we report the development of a methodology capable of simulating fully-flexible clay mineral nanoparticles with stable edge surfaces using a well-tested interatomic potential model.

Authors:
 [1];  [2];  [3];  [4];  [5];  [3]
+ Show Author Affiliations
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Earth and Environmental Sciences Area; Univ. of California, Berkeley, CA (United States). Department of Environmental Science, Policy, and Management (ESPM)
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Earth and Environmental Sciences Area; Princeton Univ., NJ (United States). Department of Civil and Environmental Engineering (CEE) and Princeton Environmental Institute (PEI)
  3. Japan Atomic Energy Agency, Kashiwa (Japan). Center for Computational Science and e-Systems
  4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Earth and Environmental Sciences Area
  5. Univ. of California, Berkeley, CA (United States). Department of Environmental Science, Policy, and Management (ESPM)
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Biological and Environmental Research (BER)
OSTI Identifier:
1476469
Alternate Identifier(s):
OSTI ID: 1397784
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Colloid and Interface Science
Additional Journal Information:
Journal Volume: 490; Journal Issue: C; Related Information: © 2016 Elsevier Inc.; Journal ID: ISSN 0021-9797
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
58 GEOSCIENCES; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Radiocesium; Molecular dynamics simulations; Geochemistry

Citation Formats

Lammers, Laura N., Bourg, Ian C., Okumura, Masahiko, Kolluri, Kedarnath, Sposito, Garrison, and Machida, Masahiko. Molecular dynamics simulations of cesium adsorption on illite nanoparticles. United States: N. p., 2016. Web. doi:10.1016/j.jcis.2016.11.084.
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Lammers, Laura N., Bourg, Ian C., Okumura, Masahiko, Kolluri, Kedarnath, Sposito, Garrison, & Machida, Masahiko. Molecular dynamics simulations of cesium adsorption on illite nanoparticles. United States. https://doi.org/10.1016/j.jcis.2016.11.084
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Lammers, Laura N., Bourg, Ian C., Okumura, Masahiko, Kolluri, Kedarnath, Sposito, Garrison, and Machida, Masahiko. Tue . "Molecular dynamics simulations of cesium adsorption on illite nanoparticles". United States. https://doi.org/10.1016/j.jcis.2016.11.084. https://www.osti.gov/servlets/purl/1476469.
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@article{osti_1476469,
title = {Molecular dynamics simulations of cesium adsorption on illite nanoparticles},
author = {Lammers, Laura N. and Bourg, Ian C. and Okumura, Masahiko and Kolluri, Kedarnath and Sposito, Garrison and Machida, Masahiko},
abstractNote = {Here we present that the charged surfaces of micaceous minerals, especially illite, regulate the mobility of the major radioisotopes of Cs (134Cs,135Cs,137Cs) in the geosphere. Despite the long history of Cs adsorption studies, the nature of the illite surface sites remains incompletely understood. To address this problem, we present atomistic simulations of Cs competition with Na for three candidate illite adsorption sites – edge, basal plane, and interlayer. Our simulation results are broadly consistent with affinities and selectivities that have been inferred from surface complexation models. Cation exchange on the basal planes is thermodynamically ideal, but exchange on edge surfaces and within interlayers shows complex, thermodynamically non-ideal behavior. The basal planes are weakly Cs-selective, while edges and interlayers have much higher affinity for Cs. The dynamics of Na-Cs exchange are rapid for both cations on the basal planes, but considerably slower for Cs localized on edge surfaces. Lastly, in addition to new insights into Cs adsorption and exchange with Na on illite, we report the development of a methodology capable of simulating fully-flexible clay mineral nanoparticles with stable edge surfaces using a well-tested interatomic potential model.},
doi = {10.1016/j.jcis.2016.11.084},
journal = {Journal of Colloid and Interface Science},
number = C,
volume = 490,
place = {United States},
year = {Tue Nov 29 00:00:00 EST 2016},
month = {Tue Nov 29 00:00:00 EST 2016}
}
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