Radiocesium interaction with clay minerals: Theory and simulation advances Post–Fukushima

Okumura, Masahiko; Kerisit, Sebastien; Bourg, Ian C.; Lammers, Laura N.; Ikeda, Takashi; Sassi, Michel; Rosso, Kevin M.; Machida, Masahiko

doi:10.1016/j.jenvrad.2018.09.007

Title: Radiocesium interaction with clay minerals: Theory and simulation advances Post–Fukushima

Journal Article · 15 October 2018 · Journal of Environmental Radioactivity

DOI: https://doi.org/10.1016/j.jenvrad.2018.09.007 · OSTI ID:1580417

^[1]; Kerisit, Sebastien ^[2]; Bourg, Ian C. ^[3];

^[4];

^[5]; Sassi, Michel ^[2]; Rosso, Kevin M. ^[2]; Machida, Masahiko ^[1]

Japan Atomic Energy Agency, Chiba (Japan)
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Princeton Univ., Princeton, NJ (United States)
Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
National Institutes for Quantum and Radiological Science and Technology (QST), Sayo, Hyogo (Japan)

Insights at the microscopic level of the process of radiocesium adsorption and interaction with clay mineral particles have improved substantially over the past several years, triggered by pressing social issues such as management of huge amounts of waste soil accumulated after the Fukushima Dai-ichi nuclear power plant accident. In particular, computer-based molecular modeling supported by advanced hardware and algorithms has proven to be a powerful approach. Its application can now generally encompass the full complexity of clay particle adsorption sites from basal surfaces to interlayers with inserted water molecules, to edges including fresh and weathered frayed ones. On the other hand, its methodological schemes are now varied from traditional force-field molecular dynamics on large-scale realizations composed of many thousands of atoms including water molecules to first-principles methods on smaller models in rather exacting fashion. In this article, we overview new understanding enabled by simulations across methodological variations, focusing on recent insights that connect with experimental observations, namely: 1) the energy scale for cesium adsorption on the basal surface, 2) progress in understanding the structure of clay edges, which is difficult to probe experimentally, 3) cesium adsorption properties at hydrated interlayer sites, 4) the importance of the size relationship between the ionic radius of cesium and the interlayer distance at frayed edge sites, 5) the migration of cesium into deep interlayer sites, and 6) the effects of nuclear decay of radiocesium. Key experimental observations that motivate these simulation advances are also summarized. Furthermore, some directions toward future solutions of waste soil management are discussed based on the obtained microscopic insights.

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-05CH11231; SC0018419

OSTI ID:: 1580417

Journal Information:: Journal of Environmental Radioactivity, Journal Name: Journal of Environmental Radioactivity Journal Issue: C Vol. 210; ISSN 0265-931X

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (106)

Molecular Simulation of Interlayer Structure and Dynamics in 12.4 Å Cs-Smectite Hydrates Sutton, Rebecca; Sposito, Garrison Journal of Colloid and Interface Science, Vol. 237, Issue 2 https://doi.org/10.1006/jcis.2000.7416	journal	May 2001
Adsorption of cesium on minerals: A review Cornell, R. M. Journal of Radioanalytical and Nuclear Chemistry Articles, Vol. 171, Issue 2 https://doi.org/10.1007/BF02219872	journal	July 1993
Reversible ion-exchange fixation of cesium-137 leading to mobilization from reservoir sediments Evans, David W.; Alberts, James J.; Clark, Roy A. Geochimica et Cosmochimica Acta, Vol. 47, Issue 6 https://doi.org/10.1016/0016-7037(83)90234-X	journal	June 1983
Sorption of cesium on illite: Non-equilibrium behaviour and reversibility N. J. Comans, Rob; Haller, Manuela; De Preter, Peter Geochimica et Cosmochimica Acta, Vol. 55, Issue 2 https://doi.org/10.1016/0016-7037(91)90002-M	journal	February 1991
Kinetics of cesium sorption on illite Comans, Rob N. J.; Hockley, Daryl E. Geochimica et Cosmochimica Acta, Vol. 56, Issue 3 https://doi.org/10.1016/0016-7037(92)90053-L	journal	March 1992
Availability of radiocaesium in soils: a new methodology Wauters, J.; Sweeck, L.; Valcke, E. Science of The Total Environment, Vol. 157 https://doi.org/10.1016/0048-9697(94)90585-1	journal	December 1994
Prediction of solid/liquid distribution coefficients of radiocaesium in soils and sediments. Part one: a simplified procedure for the solid phase characterisation Wauters, J.; Elsen, A.; Cremers, A. Applied Geochemistry, Vol. 11, Issue 4 https://doi.org/10.1016/0883-2927(96)00027-3	journal	July 1996
Sorption of Cs+ to micaceous subsurface sediments from the Hanford site, USA Zachara, John M.; Smith, Steven C.; Liu, Chongxuan Geochimica et Cosmochimica Acta, Vol. 66, Issue 2 https://doi.org/10.1016/S0016-7037(01)00759-1	journal	January 2002
Desorption kinetics of radiocesium from subsurface sediments at Hanford Site, USA Liu, Chongxuan; Zachara, John M.; Smith, Steve C. Geochimica et Cosmochimica Acta, Vol. 67, Issue 16 https://doi.org/10.1016/S0016-7037(03)00267-9	journal	August 2003
133Cs NMR study of cesium on the surfaces of kaolinite and illite Kim, Yeongkyoo; James Kirkpatrick, R.; Cygan, Randall T. Geochimica et Cosmochimica Acta, Vol. 60, Issue 21 https://doi.org/10.1016/S0016-7037(96)00257-8	journal	November 1996
23 Na and 133 Cs NMR study of cation adsorption on mineral surfaces: Local environments, dynamics, and effects of mixed cations Kim, Yeongkyoo; James Kirkpatrick, R. Geochimica et Cosmochimica Acta, Vol. 61, Issue 24 https://doi.org/10.1016/S0016-7037(97)00347-5	journal	December 1997
Experimental and modelling studies of caesium sorption on illite Poinssot, Christophe; Baeyens, Bart; Bradbury, Michael H. Geochimica et Cosmochimica Acta, Vol. 63, Issue 19-20 https://doi.org/10.1016/S0016-7037(99)00246-X	journal	October 1999
Cesium migration in Hanford sediment: a multisite cation exchange model based on laboratory transport experiments Steefel, Carl I.; Carroll, Susan; Zhao, Pihong Journal of Contaminant Hydrology, Vol. 67, Issue 1-4 https://doi.org/10.1016/S0169-7722(03)00033-0	journal	December 2003
A generalised sorption model for the concentration dependent uptake of caesium by argillaceous rocks Bradbury, Michael H.; Baeyens, Bart Journal of Contaminant Hydrology, Vol. 42, Issue 2-4 https://doi.org/10.1016/S0169-7722(99)00094-7	journal	March 2000
A theoretical study of swelling and shrinking of hydrated Wyoming montmorillonite Zheng, Y.; Zaoui, A.; Shahrour, I. Applied Clay Science, Vol. 51, Issue 1-2 https://doi.org/10.1016/j.clay.2010.10.027	journal	January 2011
Caesium incorporation and retention in illite interlayers Fuller, Adam J.; Shaw, Samuel; Ward, Michael B. Applied Clay Science, Vol. 108 https://doi.org/10.1016/j.clay.2015.02.008	journal	May 2015
Identification of the actual cesium-adsorbing materials in the contaminated Fukushima soil Mukai, Hiroki; Motai, Satoko; Yaita, Tsuyoshi Applied Clay Science, Vol. 121-122 https://doi.org/10.1016/j.clay.2015.12.030	journal	March 2016
Modelling water and ion diffusion in clays: A multiscale approach Rotenberg, Benjamin; Marry, Virginie; Dufrêche, Jean-François Comptes Rendus Chimie, Vol. 10, Issue 10-11 https://doi.org/10.1016/j.crci.2007.02.009	journal	October 2007
Reversibility of radiocaesium sorption on illite de Koning, Arjan; Comans, Rob N. J. Geochimica et Cosmochimica Acta, Vol. 68, Issue 13 https://doi.org/10.1016/j.gca.2003.12.025	journal	July 2004
Effects of layer-charge distribution on the thermodynamic and microscopic properties of Cs-smectite Liu, Xiandong; Lu, Xiancai; Wang, Rucheng Geochimica et Cosmochimica Acta, Vol. 72, Issue 7 https://doi.org/10.1016/j.gca.2008.01.028	journal	April 2008
On the driving force of cation exchange in clays: Insights from combined microcalorimetry experiments and molecular simulation Rotenberg, Benjamin; Morel, Jean-Pierre; Marry, Virginie Geochimica et Cosmochimica Acta, Vol. 73, Issue 14 https://doi.org/10.1016/j.gca.2009.04.012	journal	July 2009
K+–Na+ exchange in phlogopite on the scale of a single layer Sánchez-Pastor, Nuria; Aldushin, Kirill; Jordan, Guntram Geochimica et Cosmochimica Acta, Vol. 74, Issue 7 https://doi.org/10.1016/j.gca.2009.12.026	journal	April 2010
Structure and dynamics of water on Li+-, Na+-, K+-, Cs+-, H3O+-exchanged muscovite surfaces: A molecular dynamics study Sakuma, Hiroshi; Kawamura, Katsuyuki Geochimica et Cosmochimica Acta, Vol. 75, Issue 1 https://doi.org/10.1016/j.gca.2010.10.007	journal	January 2011
Changes in adsorption free energy and speciation during competitive adsorption between monovalent cations at the muscovite (001)-water interface Lee, Sang Soo; Fenter, Paul; Nagy, Kathryn L. Geochimica et Cosmochimica Acta, Vol. 123 https://doi.org/10.1016/j.gca.2013.07.033	journal	December 2013
An EXAFS study on the effects of natural organic matter and the expandability of clay minerals on cesium adsorption and mobility Fan, Q. H.; Tanaka, M.; Tanaka, K. Geochimica et Cosmochimica Acta, Vol. 135 https://doi.org/10.1016/j.gca.2014.02.049	journal	June 2014
Surface acidity of 2:1-type dioctahedral clay minerals from first principles molecular dynamics simulations Liu, Xiandong; Cheng, Jun; Sprik, Michiel Geochimica et Cosmochimica Acta, Vol. 140 https://doi.org/10.1016/j.gca.2014.05.044	journal	September 2014
Temperature dependence of interfacial structures and acidity of clay edge surfaces Liu, Xiandong; Lu, Xiancai; Cheng, Jun Geochimica et Cosmochimica Acta, Vol. 160 https://doi.org/10.1016/j.gca.2015.04.005	journal	July 2015
Structure and stability of pyrophyllite edge surfaces: Effect of temperature and water chemical potential Kwon, Kideok D.; Newton, Aric G. Geochimica et Cosmochimica Acta, Vol. 190 https://doi.org/10.1016/j.gca.2016.06.021	journal	October 2016
Modeling the acid–base surface chemistry of montmorillonite Bourg, Ian C.; Sposito, Garrison; Bourg, Alain C. M. Journal of Colloid and Interface Science, Vol. 312, Issue 2 https://doi.org/10.1016/j.jcis.2007.03.062	journal	August 2007
Molecular dynamics simulations of the electrical double layer on smectite surfaces contacting concentrated mixed electrolyte (NaCl–CaCl2) solutions Bourg, Ian C.; Sposito, Garrison Journal of Colloid and Interface Science, Vol. 360, Issue 2 https://doi.org/10.1016/j.jcis.2011.04.063	journal	August 2011
Molecular dynamics simulations of cesium adsorption on illite nanoparticles Lammers, Laura N.; Bourg, Ian C.; Okumura, Masahiko Journal of Colloid and Interface Science, Vol. 490 https://doi.org/10.1016/j.jcis.2016.11.084	journal	March 2017
Relationship between the adsorption species of cesium and radiocesium interception potential in soils and minerals: an EXAFS study Fan, Qiaohui; Yamaguchi, Noriko; Tanaka, Masato Journal of Environmental Radioactivity, Vol. 138 https://doi.org/10.1016/j.jenvrad.2014.08.009	journal	December 2014
Spatial distributions of radionuclides deposited onto ground soil around the Fukushima Dai-ichi Nuclear Power Plant and their temporal change until December 2012 Mikami, Satoshi; Maeyama, Takeshi; Hoshide, Yoshifumi Journal of Environmental Radioactivity, Vol. 139 https://doi.org/10.1016/j.jenvrad.2014.09.010	journal	January 2015
How water and counterions diffuse into the hydrated montmorillonite Zheng, Y.; Zaoui, A. Solid State Ionics, Vol. 203, Issue 1 https://doi.org/10.1016/j.ssi.2011.09.020	journal	November 2011
Localization of cesium on montmorillonite surface investigated by frequency modulation atomic force microscopy Araki, Yuki; Satoh, Hisao; Okumura, Masahiko Surface Science, Vol. 665 https://doi.org/10.1016/j.susc.2017.08.004	journal	November 2017
Modeling the Acid–Base Properties of Montmorillonite Edge Surfaces Tournassat, Christophe; Davis, James A.; Chiaberge, Christophe Environmental Science & Technology, Vol. 50, Issue 24 https://doi.org/10.1021/acs.est.6b04677	journal	November 2016
Direct Exchange Mechanism for Interlayer Ions in Non-Swelling Clays Ruiz Pestana, Luis; Kolluri, Kedarnath; Head-Gordon, Teresa Environmental Science & Technology, Vol. 51, Issue 1 https://doi.org/10.1021/acs.est.6b04747	journal	December 2016
Characterization of Adsorbed Alkali Metal Ions in 2:1 Type Clay Minerals from First-Principles Metadynamics Ikeda, Takashi; Suzuki, Shinichi; Yaita, Tsuyoshi The Journal of Physical Chemistry A, Vol. 119, Issue 30 https://doi.org/10.1021/acs.jpca.5b05934	journal	July 2015
Classical Polarizable Force Field for Clays: Pyrophyllite and Talc Tesson, Stéphane; Salanne, Mathieu; Rotenberg, Benjamin The Journal of Physical Chemistry C, Vol. 120, Issue 7 https://doi.org/10.1021/acs.jpcc.5b10181	journal	February 2016
X-ray Absorption Fine Structure at the Cesium L ₃ Absorption Edge for Cesium Sorbed in Clay Minerals Honda, Mitsunori; Shimoyama, Iwao; Okamoto, Yoshihiro The Journal of Physical Chemistry C, Vol. 120, Issue 10 https://doi.org/10.1021/acs.jpcc.5b12378	journal	January 2016
Quantifying the Mechanisms of Site-Specific Ion Exchange at an Inhomogeneously Charged Surface: Case of Cs ⁺ /K ⁺ on Hydrated Muscovite Mica Loganathan, Narasimhan; Kalinichev, Andrey G. The Journal of Physical Chemistry C, Vol. 121, Issue 14 https://doi.org/10.1021/acs.jpcc.6b13108	journal	March 2017
Stern Layer Structure and Energetics at Mica–Water Interfaces Bourg, Ian C.; Lee, Sang Soo; Fenter, Paul The Journal of Physical Chemistry C, Vol. 121, Issue 17 https://doi.org/10.1021/acs.jpcc.7b01828	journal	April 2017
Solid–Liquid Interface Structure of Muscovite Mica in CsCl and RbBr Solutions Pintea, Stelian; de Poel, Wester; de Jong, Aryan E. F. Langmuir, Vol. 32, Issue 49 https://doi.org/10.1021/acs.langmuir.6b02121	journal	November 2016
Mechanism of Cs Removal from Fukushima Weathered Biotite by Heat Treatment with a NaCl–CaCl ₂ Mixed Salt Honda, Mitsunori; Okamoto, Yoshihiro; Shimoyama, Iwao ACS Omega, Vol. 2, Issue 2 https://doi.org/10.1021/acsomega.6b00372	journal	February 2017
Force Field for Mica-Type Silicates and Dynamics of Octadecylammonium Chains Grafted to Montmorillonite Heinz, Hendrik; Koerner, Hilmar; Anderson, Kelly L. Chemistry of Materials, Vol. 17, Issue 23 https://doi.org/10.1021/cm0509328	journal	November 2005
Distribution and Retention of ¹³⁷ Cs in Sediments at the Hanford Site, Washington McKinley, James P.; Zeissler, Cynthia J.; Zachara, John M. Environmental Science & Technology, Vol. 35, Issue 17 https://doi.org/10.1021/es0018116	journal	September 2001
Cesium Adsorption on Clay Minerals: An EXAFS Spectroscopic Investigation Bostick, Benjamin C.; Vairavamurthy, Murthy A.; Karthikeyan, K. G. Environmental Science & Technology, Vol. 36, Issue 12 https://doi.org/10.1021/es0156892	journal	June 2002
Microscale Distribution of Cesium Sorbed to Biotite and Muscovite McKinley, James P.; Zachara, John M.; Heald, Steven M. Environmental Science & Technology, Vol. 38, Issue 4 https://doi.org/10.1021/es034569m	journal	February 2004
Uptake of Cesium and Strontium Ions by Artificially Altered Phlogopite Tamura, Kenji; Kogure, Toshihiro; Watanabe, Yujiro Environmental Science & Technology, Vol. 48, Issue 10 https://doi.org/10.1021/es4052654	journal	April 2014
Interlayer Collapse Affects on Cesium Adsorption Onto Illite Benedicto, Ana; Missana, Tiziana; Fernández, Ana María Environmental Science & Technology, Vol. 48, Issue 9 https://doi.org/10.1021/es5003346	journal	April 2014
Speciation of Radioactive Soil Particles in the Fukushima Contaminated Area by IP Autoradiography and Microanalyses Mukai, Hiroki; Hatta, Tamao; Kitazawa, Hideaki Environmental Science & Technology, Vol. 48, Issue 22 https://doi.org/10.1021/es502849e	journal	November 2014
Connecting the Molecular Scale to the Continuum Scale for Diffusion Processes in Smectite-Rich Porous Media Bourg, Ian C.; Sposito, Garrison Environmental Science & Technology, Vol. 44, Issue 6 https://doi.org/10.1021/es903645a	journal	March 2010
Cesium and rubidium ion equilibriums in illite clay Brouwer, E.; Baeyens, B.; Maes, A. The Journal of Physical Chemistry, Vol. 87, Issue 7 https://doi.org/10.1021/j100230a024	journal	March 1983
Dynamics of Confined Reactive Water in Smectite Clay–Zeolite Composites Pitman, Michael C.; van Duin, Adri C. T. Journal of the American Chemical Society, Vol. 134, Issue 6 https://doi.org/10.1021/ja208894m	journal	February 2012
Simulations of Clay Mineral Swelling and Hydration: Dependence upon Interlayer Ion Size and Charge Young, Daniel A.; Smith, David E. The Journal of Physical Chemistry B, Vol. 104, Issue 39 https://doi.org/10.1021/jp000146k	journal	October 2000
Microscopic Simulations of Interlayer Structure and Dynamics in Bihydrated Heteroionic Montmorillonites Marry, V.; Turq, P. The Journal of Physical Chemistry B, Vol. 107, Issue 8 https://doi.org/10.1021/jp022084z	journal	February 2003
Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field Cygan, Randall T.; Liang, Jian-Jie; Kalinichev, Andrey G. The Journal of Physical Chemistry B, Vol. 108, Issue 4 https://doi.org/10.1021/jp0363287	journal	January 2004
Ab Initio Study of Sorption on Pyrophyllite: Structure and Acidity of the Edge Sites Churakov, Sergey V. The Journal of Physical Chemistry B, Vol. 110, Issue 9 https://doi.org/10.1021/jp053874m	journal	March 2006
Molecular Dynamics Modeling of Ion Adsorption to the Basal Surfaces of Kaolinite Vasconcelos, Igor F.; Bunker, Bruce A.; Cygan, Randall T. The Journal of Physical Chemistry C, Vol. 111, Issue 18 https://doi.org/10.1021/jp065687+	journal	April 2007
Structural Arrangements of Isomorphic Substitutions in Smectites: Molecular Simulation of the Swelling Properties, Interlayer Structure, and Dynamics of Hydrated Cs–Montmorillonite Revisited with New Clay Models Ngouana W., Brice F.; Kalinichev, Andrey G. The Journal of Physical Chemistry C, Vol. 118, Issue 24 https://doi.org/10.1021/jp500538z	journal	June 2014
Molecular Models of Cesium and Rubidium Adsorption on Weathered Micaceous Minerals Zaunbrecher, Laura K.; Cygan, Randall T.; Elliott, W. Crawford The Journal of Physical Chemistry A, Vol. 119, Issue 22 https://doi.org/10.1021/jp512824k	journal	May 2015
Monovalent Ion Adsorption at the Muscovite (001)–Solution Interface: Relationships among Ion Coverage and Speciation, Interfacial Water Structure, and Substrate Relaxation Lee, Sang Soo; Fenter, Paul; Nagy, Kathryn L. Langmuir, Vol. 28, Issue 23 https://doi.org/10.1021/la300032h	journal	May 2012
Mesoscopic Structures of Vermiculite and Weathered Biotite Clays in Suspension with and without Cesium Ions Motokawa, Ryuhei; Endo, Hitoshi; Yokoyama, Shingo Langmuir, Vol. 30, Issue 50 https://doi.org/10.1021/la503992p	journal	December 2014
Molecular Computer Simulations of the Swelling Properties and Interlayer Structure of Cesium Montmorillonite Smith, David E. Langmuir, Vol. 14, Issue 20 https://doi.org/10.1021/la980015z	journal	September 1998
Real-time observation of cation exchange kinetics and dynamics at the muscovite-water interface Lee, Sang Soo; Fenter, Paul; Nagy, Kathryn L. Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms15826	journal	June 2017
Comparison of Solid-Water Partitions of Radiocesium in River Waters in Fukushima and Chernobyl Areas Takahashi, Yoshio; Fan, Qiaohui; Suga, Hiroki Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/s41598-017-12391-7	journal	September 2017
Collective Structural Changes in Vermiculite Clay Suspensions Induced by Cesium Ions Motokawa, Ryuhei; Endo, Hitoshi; Yokoyama, Shingo Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep06585	journal	October 2014
Cesium adsorption/desorption behavior of clay minerals considering actual contamination conditions in Fukushima Mukai, Hiroki; Hirose, Atsushi; Motai, Satoko Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep21543	journal	February 2016
Transmutation effects on long-term Cs retention in phyllosilicate minerals from first principles Sassi, Michel; Okumura, Masahiko; Machida, Masahiko Phys. Chem. Chem. Phys., Vol. 19, Issue 39 https://doi.org/10.1039/C7CP04496H	journal	January 2017
Structure and dynamics of water at a clay surface from molecular dynamics simulation Marry, Virginie; Rotenberg, Benjamin; Turq, Pierre Physical Chemistry Chemical Physics, Vol. 10, Issue 32 https://doi.org/10.1039/b807288d	journal	January 2008
Free energy, energy, and entropy of swelling in Cs–, Na–, and Sr–montmorillonite clays Whitley, Heather D.; Smith, David E. The Journal of Chemical Physics, Vol. 120, Issue 11 https://doi.org/10.1063/1.1648013	journal	March 2004
Communication: Hydration structure and polarization of heavy alkali ions: A first principles molecular dynamics study of Rb ⁺ and Cs ⁺ Ikeda, Takashi; Boero, Mauro The Journal of Chemical Physics, Vol. 137, Issue 4 https://doi.org/10.1063/1.4742151	journal	July 2012
Molecular dynamics simulations in the grand canonical ensemble: Application to clay mineral swelling Shroll, Robert M.; Smith, David E. The Journal of Chemical Physics, Vol. 111, Issue 19 https://doi.org/10.1063/1.480245	journal	November 1999
First-principles-based simulation of interlayer water and alkali metal ions in weathered biotite Ikeda, Takashi The Journal of Chemical Physics, Vol. 145, Issue 12 https://doi.org/10.1063/1.4963017	journal	September 2016
Origin of 6-fold coordinated aluminum at (010)-type pyrophyllite edges Okumura, M.; Sassi, M.; Rosso, K. M. AIP Advances, Vol. 7, Issue 5 https://doi.org/10.1063/1.4983213	journal	May 2017
Escaping free-energy minima Laio, A.; Parrinello, M. Proceedings of the National Academy of Sciences, Vol. 99, Issue 20 https://doi.org/10.1073/pnas.202427399	journal	September 2002
Direct observation of cesium at the interlayer region in phlogopite mica Okumura, Taiga; Tamura, Kenji; Fujii, Eiko Microscopy, Vol. 63, Issue 1 https://doi.org/10.1093/jmicro/dft045	journal	November 2013
Cation Exchange in Micaceous Minerals: ii. Replaceability of Ammonium and Potassium from Vermiculite, Biotite, and Montmorillonite Barshad, Isaac Soil Science, Vol. 78, Issue 1 https://doi.org/10.1097/00010694-195407000-00007	journal	January 1954
FREUNDLICH AND DUAL LANGMUIR ISOTHERM MODELS FOR PREDICTING 137Cs BINDING ON SAVANNAH RIVER SITE SOILS Goto, Momoko; Rosson, Robert; Wampler, J. Marion Health Physics, Vol. 94, Issue 1 https://doi.org/10.1097/01.HP.0000278416.04381.31	journal	January 2008
Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics Iannuzzi, Marcella; Laio, Alessandro; Parrinello, Michele Physical Review Letters, Vol. 90, Issue 23 https://doi.org/10.1103/PhysRevLett.90.238302	journal	June 2003
Why are clay minerals small? Meunier, A. Clay Minerals, Vol. 41, Issue 2 https://doi.org/10.1180/0009855064120205	journal	June 2006
Computer Calculation of Water-Clay Interactions Using Atomic Pair Potentials Skipper, N. T. Clay Minerals, Vol. 24, Issue 2 https://doi.org/10.1180/claymin.1989.024.2.16	journal	January 1989
Animated molecular dynamics simulations of hydrated caesium-smectite interlayers Sutton, Rebecca; Sposito, Garrison Geochemical Transactions, Vol. 3, Issue 1 https://doi.org/10.1186/1467-4866-3-73	journal	September 2002
XRD and HRTEM Evidence for Fixation of Cesium Ions in Vermiculite Clay Kogure, Toshihiro; Morimoto, Kazuya; Tamura, Kenji Chemistry Letters, Vol. 41, Issue 4 https://doi.org/10.1246/cl.2012.380	journal	April 2012
Interlayering of Expansible Layer Silicates in Soils by Chemical Weathering Jackson, M. L. Clays and Clay Minerals, Vol. 11, Issue 1 https://doi.org/10.1346/CCMN.1962.0110104	journal	January 1962
Potassium Release from Muscovite as Influenced by Particle Size* von Reichenbach, H. Graf Clays and Clay Minerals, Vol. 17, Issue 1 https://doi.org/10.1346/CCMN.1969.0170105	journal	January 1969
Selective Sorption and Fixation of Cations by Clay Minerals: A Review Sawhney, B. L. Clays and Clay Minerals, Vol. 20, Issue 2 https://doi.org/10.1346/CCMN.1972.0200208	journal	January 1972
Analysis and Implications of the Edge Structure of Dioctahedral Phyllosilicates White, G. Norman Clays and Clay Minerals, Vol. 36, Issue 2 https://doi.org/10.1346/CCMN.1988.0360207	journal	January 1988
Adsorption of 137Cs on Montmorillonite and Illite: Effect of Charge Compensating Cation, Ionic Strength, Concentration of Cs, K and Fulvic Acid Staunton, Siobhán Clays and Clay Minerals, Vol. 45, Issue 2 https://doi.org/10.1346/CCMN.1997.0450213	journal	January 1997
Effect of Illite Particle Shape on Cesium Sorption Rajec, Pavol Clays and Clay Minerals, Vol. 47, Issue 6 https://doi.org/10.1346/CCMN.1999.0470610	journal	January 1999
The Cs/K Exchange in Muscovite Interlayers: An Ab Initio Treatment Rosso, Kevin M. Clays and Clay Minerals, Vol. 49, Issue 6 https://doi.org/10.1346/CCMN.2001.0490603	journal	January 2001
Ab initio determination of edge surface structures for dioctahedral 2:1 phyllosilicates: implications for acid-base for reactivity Bickmore, Barry R.; Rosso, Kevin M.; Nagy, Kathryn L. Clays and Clay Minerals, Vol. 51, Issue 4 https://doi.org/10.1346/CCMN.2003.0510401	journal	August 2003
Diffusion of Na and Cs in montmorillonite Kosakowski, Georg; Churakov, Sergey V.; Thoenen, Tres Clays and Clay Minerals, Vol. 56, Issue 2 https://doi.org/10.1346/CCMN.2008.0560205	journal	April 2008
Radiation-Damage Resistance in Phyllosilicate Minerals From First Principles and Implications for Radiocesium and Strontium Retention in Soils Sassi, Michel; Rosso, Kevin M.; Okumura, Masahiko Clays and Clay Minerals, Vol. 64, Issue 2 https://doi.org/10.1346/CCMN.2016.0640203	journal	April 2016
Molecular Simulation of Cesium Adsorption at the Basal Surface Of Phyllosilicate Minerals Kerisit, Sebastien; Okumura, Masahiko; Rosso, KevinM. Clays and Clay Minerals, Vol. 64, Issue 4 https://doi.org/10.1346/CCMN.2016.0640405	journal	August 2016
Reply to ''Comments on Radiation-damage Resistance In Phyllosilicate Minerals from First Principles and Implications For Radiocesium and Strontium Retention in Soils'' Sassi, Michel; Rosso, Kevin M.; Okumura, Masahiko Clays and Clay Minerals, Vol. 65, Issue 5 https://doi.org/10.1346/CCMN.2017.064078	journal	October 2017
Land-Surface Contamination by Radionuclides from the Fukushima Daiichi Nuclear Power Plant Accident Yoshida, N.; Takahashi, Y. Elements, Vol. 8, Issue 3 https://doi.org/10.2113/gselements.8.3.201	journal	June 2012
Chemical Extraction of Potassium from Soils and Micaceous Minerals With Solutions Containing Sodium Tetraphenylboron. I. Preliminary Experiments1 Scott, A. D.; Hunziker, R. R.; Hanway, J. J. Soil Science Society of America Journal, Vol. 24, Issue 3 https://doi.org/10.2136/sssaj1960.03615995002400030020x	journal	January 1960
Cesium Sorption in Relation to Lattice Spacing and Cation Exchange Capacity of Biotite Sawhney, B. L. Soil Science Society of America Journal, Vol. 31, Issue 2 https://doi.org/10.2136/sssaj1967.03615995003100020012x	journal	March 1967
In-situ AFM study of smectite dissolution under alkaline conditions at room temperature Kuwahara, Y. American Mineralogist, Vol. 91, Issue 7 https://doi.org/10.2138/am.2006.2078	journal	July 2006
Investigation of cesium adsorption on soil and sediment samples from Fukushima Prefecture by sequential extraction and EXAFS technique Qin, Haibo; Yokoyama, Yuka; Fan, Qiaohui GEOCHEMICAL JOURNAL, Vol. 46, Issue 4 https://doi.org/10.2343/geochemj.2.0214	journal	January 2012
Mineralogical control of the size distribution of stable Cs and radiocesium in riverbed sediments Tanaka, Kazuya; Watanabe, Naoko; Yamasaki, Shinya GEOCHEMICAL JOURNAL, Vol. 52, Issue 2 https://doi.org/10.2343/geochemj.2.0501	journal	January 2018
Cs–sorption in weathered biotite from Fukushima granitic soil Kikuchi, Ryosuke; Mukai, Hiroki; Kuramata, Chisaki Journal of Mineralogical and Petrological Sciences, Vol. 110, Issue 3 https://doi.org/10.2465/jmps.141218	journal	January 2015
Kaolinite dissolution at 25 degrees , 60 degrees , and 80 degrees C Carroll, S. A.; Walther, J. V. American Journal of Science, Vol. 290, Issue 7 https://doi.org/10.2475/ajs.290.7.797	journal	September 1990
Cesium-adsorption Behavior of Weathered Biotite from Fukushima Prefecture Depends on the Degree of Vermiculitization Yamada, Hirohisa; Yokoyama, Shingo; Watanabe, Yujiro Journal of Ion Exchange, Vol. 25, Issue 4 https://doi.org/10.5182/jaie.25.207	journal	January 2014
Mechanism of Strong Affinity of Clay Minerals to Radioactive Cesium: First-Principles Calculation Study for Adsorption of Cesium at Frayed Edge Sites in Muscovite Okumura, Masahiko; Nakamura, Hiroki; Machida, Masahiko Journal of the Physical Society of Japan, Vol. 82, Issue 3 https://doi.org/10.7566/JPSJ.82.033802	journal	March 2013

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Influence of land management on soil erosion, connectivity, and sediment delivery in agricultural catchments: Closing the sediment budget Sherriff, Sophie C.; Rowan, John S.; Fenton, Owen Land Degradation & Development, Vol. 30, Issue 18 https://doi.org/10.1002/ldr.3413	journal	August 2019

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