Temperature dependent structure and dynamics in smectite interlayers: 23 Na MAS NMR spectroscopy of Na-hectorite

Nanda, Raju; Bowers, Geoffrey M.; Loganathan, Narasimhan; Burton, Sarah D.; Kirkpatrick, R. James

doi:10.1039/C9RA01056D

Temperature dependent structure and dynamics in smectite interlayers: ²³ Na MAS NMR spectroscopy of Na-hectorite

Journal Article · Thu Apr 25 00:00:00 EDT 2019 · RSC Advances

DOI:https://doi.org/10.1039/C9RA01056D· OSTI ID:1508865

Nanda, Raju ^[1]; Bowers, Geoffrey M. ^[2]; Loganathan, Narasimhan ^[3]; Burton, Sarah D. ^[4]; Kirkpatrick, R. James ^[5]

Department of Chemistry, Michigan State University, East Lansing, USA, Department of Chemistry
Department of Chemistry and Biochemistry, St. Mary's College of Maryland, St. Mary's City, USA
Department of Chemistry, Michigan State University, East Lansing, USA
William R. Wiley Environmental and Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, USA
Department of Chemistry, Michigan State University, East Lansing, USA, Department of Earth and Environmental Sciences

²³ Na MAS NMR spectroscopy of the smectite mineral hectorite acquired at temperature from −120 °C to 40 °C shows the presence of complex dynamical processes in the interlayer galleries that depend significantly on their hydration state.

View Journal Article

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: NONE; AC05-76RL01830

OSTI ID:: 1508865

Alternate ID(s):: OSTI ID: 1617901
OSTI ID: 1543823

Journal Information:: RSC Advances, Journal Name: RSC Advances Journal Issue: 22 Vol. 9; ISSN 2046-2069; ISSN RSCACL

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United Kingdom

Language:: English

References (65)

Modelling one- and two-dimensional solid-state NMR spectra: Modelling 1D and 2D solid-state NMR spectra Massiot, Dominique; Fayon, Franck; Capron, Mickael Magnetic Resonance in Chemistry, Vol. 40, Issue 1 https://doi.org/10.1002/mrc.984	journal	December 2001
Deformation Measurements on Thin Clay Tactoids Kunz, Daniel A.; Max, Eva; Weinkamer, Richard Small, Vol. 5, Issue 16 https://doi.org/10.1002/smll.200801710	journal	August 2009
Water Sites at a Clay Interface Grandjean, J. Journal of Colloid and Interface Science, Vol. 185, Issue 2 https://doi.org/10.1006/jcis.1996.4630	journal	January 1997
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
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
23Na NMR chemical shifts and local Na coordination environments in silicate crystals, melts and glasses Xue, Xianyu; Stebbins, JonathanF. Physics and Chemistry of Minerals, Vol. 20, Issue 5 https://doi.org/10.1007/BF00215100	journal	October 1993
The structural environments of cations adsorbed onto clays: 133Cs variable-temperature MAS NMR spectroscopic study of hectorite Weiss, Charles Arthur; Kirkpatrick, R. James; Altaner, Stephen P. Geochimica et Cosmochimica Acta, Vol. 54, Issue 6 https://doi.org/10.1016/0016-7037(90)90398-5	journal	June 1990
Interaction of water with clay minerals as studied by 2H nuclear magnetic resonance spectroscopy Weiss, Charles A.; Gerasimowicz, Walter V. Geochimica et Cosmochimica Acta, Vol. 60, Issue 2 https://doi.org/10.1016/0016-7037(95)00396-7	journal	January 1996
133Cs NMR and XPS investigation of cesium adsorbed on clay minerals and related phases Kim, Yeongkyoo; Cygan, Randall T.; Kirkpatrick, R. James Geochimica et Cosmochimica Acta, Vol. 60, Issue 6 https://doi.org/10.1016/0016-7037(95)00452-1	journal	March 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
X-ray absorption spectroscopy investigation of aqueous Co(II) and Sr(II) sorption at clay–water interfaces Chen, Chia-Chen; Hayes, Kim F. Geochimica et Cosmochimica Acta, Vol. 63, Issue 19-20 https://doi.org/10.1016/S0016-7037(99)00245-8	journal	October 1999
Dielectric properties of smectite clays Kaviratna, P. D.; Pinnavaia, Thomas J.; Schroeder, P. A. Journal of Physics and Chemistry of Solids, Vol. 57, Issue 12 https://doi.org/10.1016/S0022-3697(96)00076-5	journal	December 1996
Overview of scientific investigations at Yucca Mountain—the potential repository for high-level nuclear waste Bodvarsson, G. S.; Boyle, W.; Patterson, R. Journal of Contaminant Hydrology, Vol. 38, Issue 1-3 https://doi.org/10.1016/S0169-7722(99)00009-1	journal	May 1999
The structure and dynamics of 2-dimensional fluids in swelling clays Skipper, Neal T.; Lock, Peter A.; Titiloye, James O. Chemical Geology, Vol. 230, Issue 3-4 https://doi.org/10.1016/j.chemgeo.2006.02.023	journal	June 2006
Charge location effect on the hydration properties of synthetic saponite and hectorite saturated by Na+, Ca2+ cations: XRD investigation Karmous, M. S.; Ben Rhaiem, H.; Robert, J. L. Applied Clay Science, Vol. 46, Issue 1 https://doi.org/10.1016/j.clay.2009.07.007	journal	September 2009
Water and ions in clays: Unraveling the interlayer/micropore exchange using molecular dynamics Rotenberg, Benjamin; Marry, Virginie; Vuilleumier, Rodolphe Geochimica et Cosmochimica Acta, Vol. 71, Issue 21 https://doi.org/10.1016/j.gca.2007.08.018	journal	November 2007
Lanthanide sorption on smectitic clays in presence of cement leachates Galunin, Evgeny; Alba, María D.; Santos, Maria J. Geochimica et Cosmochimica Acta, Vol. 74, Issue 3 https://doi.org/10.1016/j.gca.2009.11.003	journal	February 2010
Local environment and composition of magnesium gallium layered double hydroxides determined from solid-state 1H and 71Ga NMR spectroscopy Petersen, Line Boisen; Lipton, Andrew S.; Zorin, Vadim Journal of Solid State Chemistry, Vol. 219 https://doi.org/10.1016/j.jssc.2014.07.023	journal	November 2014
² H and ²⁷ Al Solid-State NMR Study of the Local Environments in Al-Doped 2-Line Ferrihydrite, Goethite, and Lepidocrocite Kim, Jongsik; Ilott, Andrew J.; Middlemiss, Derek S. Chemistry of Materials, Vol. 27, Issue 11 https://doi.org/10.1021/acs.chemmater.5b00856	journal	May 2015
Molecular Simulation of Structure and Diffusion at Smectite–Water Interfaces: Using Expanded Clay Interlayers as Model Nanopores Greathouse, Jeffery A.; Hart, David B.; Bowers, Geoffrey M. The Journal of Physical Chemistry C, Vol. 119, Issue 30 https://doi.org/10.1021/acs.jpcc.5b03314	journal	July 2015
Cation and Water Structure, Dynamics, and Energetics in Smectite Clays: A Molecular Dynamics Study of Ca–Hectorite Loganathan, Narasimhan; Yazaydin, A. Ozgur; Bowers, Geoffrey M. The Journal of Physical Chemistry C, Vol. 120, Issue 23 https://doi.org/10.1021/acs.jpcc.6b00230	journal	June 2016
Structure, Energetics, and Dynamics of Cs ⁺ and H ₂ O in Hectorite: Molecular Dynamics Simulations with an Unconstrained Substrate Surface Loganathan, Narasimhan; Yazaydin, A. Ozgur; Bowers, Geoffrey M. The Journal of Physical Chemistry C, Vol. 120, Issue 19 https://doi.org/10.1021/acs.jpcc.6b01016	journal	May 2016
Water Structure and Dynamics in Smectites: X-ray Diffraction and ² H NMR Spectroscopy of Mg–, Ca–, Sr–, Na–, Cs–, and Pb–Hectorite Reddy, U. Venkateswara; Bowers, Geoffrey M.; Loganathan, Narasimhan The Journal of Physical Chemistry C, Vol. 120, Issue 16 https://doi.org/10.1021/acs.jpcc.6b03431	journal	April 2016
Molecular Dynamics Study of CO ₂ and H ₂ O Intercalation in Smectite Clays: Effect of Temperature and Pressure on Interlayer Structure and Dynamics in Hectorite Loganathan, Narasimhan; Yazaydin, A. Ozgur; Bowers, Geoffrey M. The Journal of Physical Chemistry C, Vol. 121, Issue 44 https://doi.org/10.1021/acs.jpcc.7b06825	journal	October 2017
Competitive Adsorption of H ₂ O and CO ₂ in 2-Dimensional Nanoconfinement: GCMD Simulations of Cs- and Ca-Hectorites Loganathan, Narasimhan; Bowers, Geoffrey M.; Yazaydin, A. Ozgur The Journal of Physical Chemistry C, Vol. 122, Issue 41 https://doi.org/10.1021/acs.jpcc.8b06602	journal	June 2018
Interaction of Hydrocarbons with Clays under Reservoir Conditions: In Situ Infrared and Nuclear Magnetic Resonance Spectroscopy and X-ray Diffraction for Expandable Clays with Variably Wet Supercritical Methane Bowers, Geoffrey M.; Loring, John S.; Schaef, H. Todd ACS Earth and Space Chemistry, Vol. 2, Issue 7 https://doi.org/10.1021/acsearthspacechem.8b00039	journal	May 2018
Emergence of Undulations and Determination of Materials Properties in Large-Scale Molecular Dynamics Simulation of Layered Double Hydroxides Thyveetil, Mary-Ann; Coveney, Peter V.; Suter, James L. Chemistry of Materials, Vol. 19, Issue 23 https://doi.org/10.1021/cm070923u	journal	November 2007
Structure and dynamics of hydrated ions Ohtaki, Hitoshi.; Radnai, Tamas. Chemical Reviews, Vol. 93, Issue 3 https://doi.org/10.1021/cr00019a014	journal	May 1993
Linking Cesium and Strontium Uptake to Kaolinite Weathering in Simulated Tank Waste Leachate Chorover, Jon; Choi, Sunkyung; Amistadi, Mary Kay Environmental Science & Technology, Vol. 37, Issue 10 https://doi.org/10.1021/es025980x	journal	May 2003
Water Dynamics in Hectorite Clays: Infuence of Temperature Studied by Coupling Neutron Spin Echo and Molecular Dynamics Marry, Virginie; Dubois, Emmanuelle; Malikova, Natalie Environmental Science & Technology, Vol. 45, Issue 7 https://doi.org/10.1021/es1031932	journal	April 2011
Molecular Dynamics Simulation of Water Mobility in Magnesium-Smectite Hydrates Greathouse, Jeffery A.; Refson, Keith; Sposito, Garrison Journal of the American Chemical Society, Vol. 122, Issue 46 https://doi.org/10.1021/ja0018769	journal	November 2000
Molecular Simulation for Flexibility of a Single Clay Layer Sato, Hisako; Yamagishi, Akihiko; Kawamura, Katsuyuki The Journal of Physical Chemistry B, Vol. 105, Issue 33 https://doi.org/10.1021/jp004491l	journal	August 2001
Water Self-Diffusion within Nematic Dispersions of Nanocomposites: A Multiscale Analysis of ¹ H Pulsed Gradient Spin−Echo NMR Measurements Porion, P.; Mukhtar, M. Al; Faugère, A. M. The Journal of Physical Chemistry B, Vol. 107, Issue 17 https://doi.org/10.1021/jp022161q	journal	May 2003
Montmorillonite−Poly(ethylene oxide) Nanocomposites: Interlayer Alkali Metal Behavior Reinholdt, Marc X.; Kirkpatrick, R. James; Pinnavaia, Thomas J. The Journal of Physical Chemistry B, Vol. 109, Issue 34 https://doi.org/10.1021/jp052601o	journal	September 2005
High-Resolution Electron Microscopy of Montmorillonite and Montmorillonite/Epoxy Nanocomposites Drummy, Lawrence F.; Koerner, Hilmar; Farmer, Karen The Journal of Physical Chemistry B, Vol. 109, Issue 38 https://doi.org/10.1021/jp053133l	journal	September 2005
Structural and Dynamical Properties of the Water Molecules Confined in Dense Clay Sediments: a Study Combining ² H NMR Spectroscopy and Multiscale Numerical Modeling Porion, Patrice; Michot, Laurent J.; Faugère, Anne Marie The Journal of Physical Chemistry C, Vol. 111, Issue 14 https://doi.org/10.1021/jp067907p	journal	March 2007
Large-Scale Molecular Dynamics Study of Montmorillonite Clay: Emergence of Undulatory Fluctuations and Determination of Material Properties Suter, James L.; Coveney, Peter V.; Greenwell, H. Chris The Journal of Physical Chemistry C, Vol. 111, Issue 23 https://doi.org/10.1021/jp070294b	journal	June 2007
Influence of Confinement on the Long-Range Mobility of Water Molecules within Clay Aggregates: A ² H NMR Analysis Using Spin-Locking Relaxation Rates Porion, Patrice; Michot, Laurent J.; Faugère, Anne Marie The Journal of Physical Chemistry C, Vol. 111, Issue 35 https://doi.org/10.1021/jp073393y	journal	September 2007
Water Diffusion in a Synthetic Hectorite Clay Studied by Quasi-elastic Neutron Scattering Malikova, N.; Cadène, A.; Dubois, E. The Journal of Physical Chemistry C, Vol. 111, Issue 47 https://doi.org/10.1021/jp0748009	journal	November 2007
Geometry and Dynamics of Intercalated Water in Na-Fluorhectorite Clay Hydrates Tenório, Rômulo P.; Alme, Lars Ramstad; Engelsberg, Mario The Journal of Physical Chemistry C, Vol. 112, Issue 2 https://doi.org/10.1021/jp0766407	journal	January 2008
Alkali Metal and H ₂ O Dynamics at the Smectite/Water Interface Bowers, Geoffrey M.; Singer, Jared W.; Bish, David L. The Journal of Physical Chemistry C, Vol. 115, Issue 47 https://doi.org/10.1021/jp2072167	journal	October 2011
Bending of Layered Silicates on the Nanometer Scale: Mechanism, Stored Energy, and Curvature Limits Fu, Yao-Tsung; Zartman, Gregory D.; Yoonessi, Mitra The Journal of Physical Chemistry C, Vol. 115, Issue 45 https://doi.org/10.1021/jp208383f	journal	October 2011
Structure, Energetics, and Dynamics of Smectite Clay Interlayer Hydration: Molecular Dynamics and Metadynamics Investigation of Na-Hectorite Morrow, Christin P.; Yazaydin, A. Özgür; Krishnan, Marimuthu The Journal of Physical Chemistry C, Vol. 117, Issue 10 https://doi.org/10.1021/jp312286g	journal	March 2013
In Situ ¹³ C and ²³ Na Magic Angle Spinning NMR Investigation of Supercritical CO ₂ Incorporation in Smectite–Natural Organic Matter Composites Bowers, Geoffrey M.; Hoyt, David W.; Burton, Sarah D. The Journal of Physical Chemistry C, Vol. 118, Issue 7 https://doi.org/10.1021/jp410535d	journal	February 2014
H ₂ O and Cation Structure and Dynamics in Expandable Clays: ² H and ³⁹ K NMR Investigations of Hectorite Bowers, Geoffrey M.; Bish, David L.; Kirkpatrick, R. James The Journal of Physical Chemistry C, Vol. 112, Issue 16 https://doi.org/10.1021/jp7119087	journal	March 2008
Hydration of Na ⁺ , Ni ²⁺ , and Sm ³⁺ in the Interlayer of Hectorite: A Quasielastic Neutron Scattering Study Sobolev, Oleg; Le Forestier, Lydie; González, Miguel A. The Journal of Physical Chemistry C, Vol. 113, Issue 31 https://doi.org/10.1021/jp903179g	journal	July 2009
Dehydration of Cu−Hectorite: Water Isotherm, XRD, and EPR Studies Annabi-Bergaya, Faïza; Estrade-Szwarckopf, Henriette; Van Damme, Henri The Journal of Physical Chemistry, Vol. 100, Issue 10 https://doi.org/10.1021/jp950283v	journal	January 1996
Intercalated Water in Synthetic Fluorhectorite Clay Tenório, Rômulo P.; Engelsberg, M.; Fossum, Jon Otto Langmuir, Vol. 26, Issue 12 https://doi.org/10.1021/la100377s	journal	June 2010
Cation Exchange at the Mineral−Water Interface: H ₃ O ⁺ /K ⁺ Competition at the Surface of Nano-Muscovite Bowers, Geoffrey M.; Bish, David L.; Kirkpatrick, R. James Langmuir, Vol. 24, Issue 18 https://doi.org/10.1021/la8021112	journal	September 2008
Dripplons as localized and superfast ripples of water confined between graphene sheets Yoshida, Hiroaki; Kaiser, Vojtěch; Rotenberg, Benjamin Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-03829-1	journal	April 2018
Materials properties of clay nanocomposites: onset of negative Poisson ratio in large-scale molecular dynamics simulation Suter, James L.; Coveney, Peter V. Soft Matter, Vol. 5, Issue 20 https://doi.org/10.1039/b907590a	journal	January 2009
Single crystal structure refinement of one- and two-layer hydrates of sodium fluorohectorite Kalo, Hussein; Milius, Wolfgang; Breu, Josef RSC Advances, Vol. 2, Issue 22 https://doi.org/10.1039/c2ra20457f	journal	January 2012
Surface geochemistry of the clay minerals Sposito, G.; Skipper, N. T.; Sutton, R. Proceedings of the National Academy of Sciences, Vol. 96, Issue 7 https://doi.org/10.1073/pnas.96.7.3358	journal	March 1999
Exploiting NMR spectroscopy for the study of disorder in solids Moran, Robert F.; Dawson, Daniel M.; Ashbrook, Sharon E. International Reviews in Physical Chemistry, Vol. 36, Issue 1 https://doi.org/10.1080/0144235X.2017.1256604	journal	February 2017
A Liouville-operator derived measure-preserving integrator for molecular dynamics simulations in the isothermal–isobaric ensemble Tuckerman, Mark E.; Alejandre, José; López-Rendón, Roberto Journal of Physics A: Mathematical and General, Vol. 39, Issue 19 https://doi.org/10.1088/0305-4470/39/19/S18	journal	April 2006
Rapid estimation of elastic constants by molecular dynamics simulation under constant stress Shinoda, Wataru; Shiga, Motoyuki; Mikami, Masuhiro Physical Review B, Vol. 69, Issue 13 https://doi.org/10.1103/PhysRevB.69.134103	journal	April 2004
Signature of Low-Dimensional Diffusion in Complex Systems Malikova, N.; Longeville, S.; Zanotti, J. -M. Physical Review Letters, Vol. 101, Issue 26 https://doi.org/10.1103/PhysRevLett.101.265901	journal	December 2008
Solid-state NMR and short-range order in crystalline oxides and silicates: a new tool in paramagnetic resonances Stebbins, Jonathan F.; McCarty, Ryan J.; Palke, Aaron C. Acta Crystallographica Section C Structural Chemistry, Vol. 73, Issue 3 https://doi.org/10.1107/S2053229616015606	journal	February 2017
Correlation of exfoliation performance with interlayer cations of montmorillonite in the preparation of two‐dimensional nanosheets Bai, Haoyu; Zhao, Yunliang; Zhang, Xian Journal of the American Ceramic Society, Vol. 102, Issue 7 https://doi.org/10.1111/jace.16285	journal	January 2019
YUCCA MOUNTAIN: Earth-Science Issues at a Geologic Repository for High-Level Nuclear Waste Long, Jane C. S.; Ewing, Rodney C. Annual Review of Earth and Planetary Sciences, Vol. 32, Issue 1 https://doi.org/10.1146/annurev.earth.32.092203.122444	journal	May 2004
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
Formation and Restacking of Disordered Smectite Osmotic Hydrates Gilbert, Benjamin; Comolli, Luis R.; Tinnacher, Ruth M. Clays and Clay Minerals, Vol. 63, Issue 6 https://doi.org/10.1346/CCMN.2015.0630602	journal	December 2015
Dynamics in Clays - Combining Neutron Scattering and Microscopic Simulation Malikova, Natalie; Dubois, Emmanuelle; Marry, Virginie Zeitschrift für Physikalische Chemie, Vol. 224, Issue 1-2 https://doi.org/10.1524/zpch.2010.6097	journal	February 2010
Sequences of charged sheets in rectorite Jakobsen, Hans J.; Nielsen, Niels C.; Lindgreen, Holger American Mineralogist, Vol. 80, Issue 3-4 https://doi.org/10.2138/am-1995-3-406	journal	April 1995
Structural and dynamical relationships of Ca2+ and H2O in smectite/2H2O systems Bowers, G. M.; Singer, J. W.; Bish, D. L. American Mineralogist, Vol. 99, Issue 2-3 https://doi.org/10.2138/am.2014.4499	journal	February 2014

Similar Records

Water Structure and Dynamics in Smectites: X-ray Diffraction and ²H NMR Spectroscopy of Mg–, Ca–, Sr–, Na–, Cs–, and Pb–Hectorite

Journal Article · Wed Apr 06 00:00:00 EDT 2016 · Journal of Physical Chemistry. C · OSTI ID:1327128

Temperature dependent structure and dynamics in smectite interlayers: 23 Na MAS NMR spectroscopy of Na-hectorite

Citation Formats

References (65)

Similar Records

Related Subjects

Temperature dependent structure and dynamics in smectite interlayers: ²³ Na MAS NMR spectroscopy of Na-hectorite