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

Cygan, Randall T.; Daemen, Luke L.; Ilgen, Anastasia G.; Krumhansl, James L.; Nenoff, Tina M.

doi:10.1021/acs.jpcc.5b08838

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

Journal Article · Mon Nov 16 00:00:00 EST 2015 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.5b08838· OSTI ID:1248615

Cygan, Randall T. ^[1]; Daemen, Luke L. ^[2]; Ilgen, Anastasia G. ^[1]; Krumhansl, James L. ^[1]; Nenoff, Tina M. ^[1]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

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.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

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

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1248615

Report Number(s):: SAND-2015-10709J; 614991

Journal Information:: Journal of Physical Chemistry. C, Vol. 119, Issue 50; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 35 works

Citation information provided by
Web of Science

References (89)

Geochemical Processes Controlling Migration of Tank Wastes in Hanford's Vadose Zone Zachara, John M.; Serne, Jeff; Freshley, Mark Vadose Zone Journal, Vol. 6, Issue 4 https://doi.org/10.2136/vzj2006.0180	journal	January 2007
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
Clay swelling — A challenge in the oilfield Anderson, R. L.; Ratcliffe, I.; Greenwell, H. C. Earth-Science Reviews, Vol. 98, Issue 3-4 https://doi.org/10.1016/j.earscirev.2009.11.003	journal	February 2010
Hydrodynamics in Clay Nanopores Boţan, Alexandru; Rotenberg, Benjamin; Marry, Virginie The Journal of Physical Chemistry C, Vol. 115, Issue 32 https://doi.org/10.1021/jp204772c	journal	July 2011
The effect of surface-solute interactions on the transport of solutes through porous materials Rose, D. A.; Abbas, F.; Adey, M. A. European Journal of Soil Science, Vol. 60, Issue 3 https://doi.org/10.1111/j.1365-2389.2009.01122.x	journal	April 2009
Nanoscale Gas Flow in Shale Gas Sediments Javadpour, F.; Fisher, D.; Unsworth, M. Journal of Canadian Petroleum Technology, Vol. 46, Issue 10 https://doi.org/10.2118/07-10-06	journal	October 2007
Morphology, Genesis, and Distribution of Nanometer-Scale Pores in Siliceous Mudstones of the Mississippian Barnett Shale Loucks, R. G.; Reed, R. M.; Ruppel, S. C. Journal of Sedimentary Research, Vol. 79, Issue 12 https://doi.org/10.2110/jsr.2009.092	journal	November 2009
Microscale effect of microvadose in shale reservoirs Ning, Zhengfu; Wang, Bo; Yang, Feng Petroleum Exploration and Development, Vol. 41, Issue 4 https://doi.org/10.1016/S1876-3804(14)60056-2	journal	August 2014
Supercritical fluid behavior at nanoscale interfaces: Implications for CO ₂ sequestration in geologic formations Cole, D. R.; Chialvo, A. A.; Rother, G. Philosophical Magazine, Vol. 90, Issue 17-18 https://doi.org/10.1080/14786430903559458	journal	March 2010
Experimental evaluation of mixed fluid reactions between supercritical carbon dioxide and NaCl brine: Relevance to the integrity of a geologic carbon repository Kaszuba, John P.; Janecky, David R.; Snow, Marjorie G. Chemical Geology, Vol. 217, Issue 3-4 https://doi.org/10.1016/j.chemgeo.2004.12.014	journal	April 2005
Dissolution and Precipitation of Clay Minerals under Geologic CO ₂ Sequestration Conditions: CO ₂ −Brine−Phlogopite Interactions Shao, Hongbo; Ray, Jessica R.; Jun, Young-Shin Environmental Science & Technology, Vol. 44, Issue 15 https://doi.org/10.1021/es1010169	journal	August 2010
Molecular Simulation of Carbon Dioxide, Brine, and Clay Mineral Interactions and Determination of Contact Angles Tenney, Craig M.; Cygan, Randall T. Environmental Science & Technology, Vol. 48, Issue 3 https://doi.org/10.1021/es404075k	journal	January 2014
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
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
Chapter 11.4 Clays and Nuclear Waste Management Pusch, R. Developments in Clay Science https://doi.org/10.1016/S1572-4352(05)01023-8	book	January 2006
The Use of Clay as an Engineered Barrier in Radioactive-Waste Management – A Review Sellin, Patrik; Leupin, Olivier X. Clays and Clay Minerals, Vol. 61, Issue 6 https://doi.org/10.1346/CCMN.2013.0610601	journal	December 2013
Infrared and Inelastic Neutron Scattering Study of the 1.03- and 0.95-nm Kaolinite−Hydrazine Intercalation Complexes Johnston, Cliff T.; Bish, David L.; Eckert, Juergen The Journal of Physical Chemistry B, Vol. 104, Issue 33 https://doi.org/10.1021/jp001075s	journal	August 2000
Inelastic neutron scattering analysis of the thermal decomposition of kaolinite to metakaolin White, Claire E.; Kearley, Gordon J.; Provis, John L. Chemical Physics, Vol. 427 https://doi.org/10.1016/j.chemphys.2013.08.009	journal	December 2013
Inelastic neutron- and Raman-scattering studies of muscovite and vermiculite layered silicates Wada, N.; Kamitakahara, W. A. Physical Review B, Vol. 43, Issue 3 https://doi.org/10.1103/PhysRevB.43.2391	journal	January 1991
Elastic and inelastic neutron scattering study of hydrogenated and deuterated trimethylammonium pillared vermiculite clays Fan, Yibing; Solin, S. A.; Kim, H. The Journal of Chemical Physics, Vol. 96, Issue 9 https://doi.org/10.1063/1.462538	journal	May 1992
Nanoconfined Water in Magnesium-Rich 2:1 Phyllosilicates Ockwig, Nathan W.; Greathouse, Jeffery A.; Durkin, Justin S. Journal of the American Chemical Society, Vol. 131, Issue 23 https://doi.org/10.1021/ja900812m	journal	June 2009
Anisotropy of Water Dynamics in Clays: Insights from Molecular Simulations for Experimental QENS Analysis Marry, V.; Dubois, E.; Malikova, N. The Journal of Physical Chemistry C, Vol. 117, Issue 29 https://doi.org/10.1021/jp403501h	journal	July 2013
Diffusion of Water in Clays on the Microscopic Scale: Modeling and Experiment Malikova, N.; Cadène, A.; Marry, V. The Journal of Physical Chemistry B, Vol. 110, Issue 7 https://doi.org/10.1021/jp056954z	journal	February 2006
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
Vibrational Spectroscopy with Neutrons: A Review of New Directions Parker, Stewart F.; Lennon, David; Albers, Peter W. Applied Spectroscopy, Vol. 65, Issue 12 https://doi.org/10.1366/11-06456	journal	December 2011
Molecular models and simulations of layered materials Cygan, Randall T.; Greathouse, Jeffery A.; Heinz, Hendrik Journal of Materials Chemistry, Vol. 19, Issue 17 https://doi.org/10.1039/b819076c	journal	January 2009
Molecular dynamics computer simulations of the effects of hydrogen bonding on the properties of layered double hydroxides intercalated with organic acids Kalinichev, Andrey G.; Padma Kumar, P.; James Kirkpatrick, R. Philosophical Magazine, Vol. 90, Issue 17-18 https://doi.org/10.1080/14786430903559482	journal	April 2010
Recent advances in large-scale atomistic and coarse-grained molecular dynamics simulation of clay minerals Suter, James L.; Anderson, Richard L.; Christopher Greenwell, H. Journal of Materials Chemistry, Vol. 19, Issue 17 https://doi.org/10.1039/b820445d	journal	January 2009
Ab initio calculations of relative stabilities of different structural arrangements in dioctahedral phyllosilicates Tunega, Daniel; Goodman, Bernard A.; Haberhauer, Georg Clays and Clay Minerals, Vol. 55, Issue 2 https://doi.org/10.1346/CCMN.2007.0550211	journal	April 2007
Molecular simulation of aqueous solutions at clay surfaces Rotenberg, B.; Marry, V.; Malikova, N. Journal of Physics: Condensed Matter, Vol. 22, Issue 28 https://doi.org/10.1088/0953-8984/22/28/284114	journal	June 2010
Swelling Properties of Montmorillonite and Beidellite Clay Minerals from Molecular Simulation: Comparison of Temperature, Interlayer Cation, and Charge Location Effects Teich-McGoldrick, Stephanie L.; Greathouse, Jeffery A.; Jové-Colón, Carlos F. The Journal of Physical Chemistry C, Vol. 119, Issue 36 https://doi.org/10.1021/acs.jpcc.5b03253	journal	August 2015
Molecular dynamics simulations of interlayer structure and mobility in hydrated Li-, Na- and K-montmorillonite clays Boek, E. S. Molecular Physics, Vol. 112, Issue 9-10 https://doi.org/10.1080/00268976.2014.907630	journal	February 2014
Water Structure and Aqueous Uranyl(VI) Adsorption Equilibria onto External Surfaces of Beidellite, Montmorillonite, and Pyrophyllite: Results from Molecular Simulations Greathouse, Jeffery A.; Cygan, Randall T. Environmental Science & Technology, Vol. 40, Issue 12 https://doi.org/10.1021/es052522q	journal	June 2006
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
First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes Jaramillo-Botero, Andres; Nielsen, Robert; Abrol, Ravi Multiscale Molecular Methods in Applied Chemistry https://doi.org/10.1007/128_2010_114	book	January 2011
Multiblock Pore-Scale Modeling and Upscaling of Reactive Transport: Application to Carbon Sequestration Mehmani, Y.; Sun, T.; Balhoff, M. T. Transport in Porous Media, Vol. 95, Issue 2 https://doi.org/10.1007/s11242-012-0044-7	journal	August 2012
Upscaling of Permeability of Porous Materials: First Insight into the Effect of Pore-Space Characteristics Zeiml, Matthias; Lackner, Roman; Mang, Herbert A. International Journal for Multiscale Computational Engineering, Vol. 8, Issue 1 https://doi.org/10.1615/IntJMultCompEng.v8.i1.80	journal	January 2010
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
Beidellite and Associated Clays from the DeLamar Mine and Florida Mountain Area, Idaho Post, J. L. Clays and Clay Minerals, Vol. 45, Issue 2 https://doi.org/10.1346/CCMN.1997.0450212	journal	January 1997
Investigation of dioctahedral smectite hydration properties by modeling of X-ray diffraction profiles: Influence of layer charge and charge location Ferrage, E.; Lanson, B.; Sakharov, B. A. American Mineralogist, Vol. 92, Issue 10 https://doi.org/10.2138/am.2007.2273	journal	October 2007
Lineshape analysis and filter difference method for a high intensity time-of-flight inelastic neutron scattering spectrometer Taylor, A. D.; Wood, E. J.; Goldstone, J. A. Nuclear Instruments and Methods in Physics Research, Vol. 221, Issue 2 https://doi.org/10.1016/0167-5087(84)90012-7	journal	April 1984
Baseline Studies of the Clay Minerals Society Source Clays: Thermal Analysis Guggenheim, Stephen Clays and Clay Minerals, Vol. 49, Issue 5 https://doi.org/10.1346/CCMN.2001.0490509	journal	January 2001
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
Interlayer structure and dynamics of Cl-bearing hydrotalcite: far infrared spectroscopy and molecular dynamics modeling Wang, Jianwei; Kalinichev, Andrey G.; Amonette, James E. American Mineralogist, Vol. 88, Issue 2-3 https://doi.org/10.2138/am-2003-2-316	journal	February 2003
Molecular modeling of water structure in nano-pores between brucite (001) surfaces Wang, Jianwei; Kalinichev, Andrey G.; Kirkpatrick, R. James Geochimica et Cosmochimica Acta, Vol. 68, Issue 16 https://doi.org/10.1016/j.gca.2004.02.016	journal	August 2004
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
Structure, Energetics, and Dynamics of Water Adsorbed on the Muscovite (001) Surface: A Molecular Dynamics Simulation Wang, Jianwei; Kalinichev, Andrey G.; Kirkpatrick, R. James The Journal of Physical Chemistry B, Vol. 109, Issue 33 https://doi.org/10.1021/jp045299c	journal	August 2005
Hydration, Swelling, Interlayer Structure, and Hydrogen Bonding in Organolayered Double Hydroxides: Insights from Molecular Dynamics Simulation of Citrate-Intercalated Hydrotalcite Padma Kumar, P.; Kalinichev, Andrey G.; Kirkpatrick, R. James The Journal of Physical Chemistry B, Vol. 110, Issue 9 https://doi.org/10.1021/jp057069j	journal	March 2006
A Thermodynamic Understanding of Clay-Swelling Inhibition by Potassium Ions Liu, Xian-Dong; Lu, Xian-Cai Angewandte Chemie International Edition, Vol. 45, Issue 38 https://doi.org/10.1002/anie.200601740	journal	September 2006
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
Effects of substrate structure and composition on the structure, dynamics, and energetics of water at mineral surfaces: A molecular dynamics modeling study Wang, Jianwei; Kalinichev, Andrey G.; Kirkpatrick, R. James Geochimica et Cosmochimica Acta, Vol. 70, Issue 3 https://doi.org/10.1016/j.gca.2005.10.006	journal	February 2006
Hydration Properties and Interlayer Organization of Water and Ions in Synthetic Na-Smectite with Tetrahedral Layer Charge. Part 2. Toward a Precise Coupling between Molecular Simulations and Diffraction Data Ferrage, Eric; Sakharov, Boris A.; Michot, Laurent J. The Journal of Physical Chemistry C, Vol. 115, Issue 5 https://doi.org/10.1021/jp105128r	journal	December 2010
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 Modeling of Chloride Binding to the Surfaces of Calcium Hydroxide, Hydrated Calcium Aluminate, and Calcium Silicate Phases Kalinichev, Andrey G.; Kirkpatrick, R. James Chemistry of Materials, Vol. 14, Issue 8 https://doi.org/10.1021/cm0107070	journal	August 2002
Molecular dynamics simulations of the orthoclase (001)- and (010)-water interfaces Kerisit, Sebastien; Liu, Chongxuan; Ilton, Eugene S. Geochimica et Cosmochimica Acta, Vol. 72, Issue 6 https://doi.org/10.1016/j.gca.2007.12.014	journal	March 2008
Structural and Dielectric Properties of Quartz−Water Interfaces Wander, Matthew C. F.; Clark, Aurora E. The Journal of Physical Chemistry C, Vol. 112, Issue 50 https://doi.org/10.1021/jp803642c	journal	November 2008
Adsorption Isotherms of Water on Mica: Redistribution and Film Growth Malani, Ateeque; Ayappa, K. G. The Journal of Physical Chemistry B, Vol. 113, Issue 4 https://doi.org/10.1021/jp805730p	journal	January 2009
Molecular Dynamics Studies of Interfacial Water at the Alumina Surface Argyris, Dimitrios; Ho, Tuan; Cole, David R. The Journal of Physical Chemistry C, Vol. 115, Issue 5 https://doi.org/10.1021/jp109244c	journal	December 2010
Water and Halide Adsorption to Corrosion Surfaces: Molecular Simulations of Atmospheric Interactions with Aluminum Oxyhydroxide and Gold Criscenti, Louise J.; Cygan, Randall T.; Kooser, Ara S. Chemistry of Materials, Vol. 20, Issue 14 https://doi.org/10.1021/cm702781r	journal	July 2008
Molecular dynamics simulation of uranyl(vi) adsorption equilibria onto an external montmorillonite surface Greathouse, Jeffery A.; Cygan, Randall T. Physical Chemistry Chemical Physics, Vol. 7, Issue 20 https://doi.org/10.1039/b509307d	journal	January 2005
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
Molecular dynamics study of water and ions transport in nano-pore of layered structure: A case study of tobermorite Hou, Dongshuai; Li, Zongjin Microporous and Mesoporous Materials, Vol. 195 https://doi.org/10.1016/j.micromeso.2014.04.011	journal	September 2014
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
Molecular models of birnessite and related hydrated layered minerals Cygan, R. T.; Post, J. E.; Heaney, P. J. American Mineralogist, Vol. 97, Issue 8-9 https://doi.org/10.2138/am.2012.3957	journal	August 2012
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
Computer simulations of NaCl association in polarizable water Smith, David E.; Dang, Liem X. The Journal of Chemical Physics, Vol. 100, Issue 5 https://doi.org/10.1063/1.466363	journal	March 1994
Computer simulations of cesium–water clusters: Do ion–water clusters form gas‐phase clathrates? Smith, David E.; Dang, Liem X. The Journal of Chemical Physics, Vol. 101, Issue 9 https://doi.org/10.1063/1.468213	journal	November 1994
Ion-water interaction potentials derived from free energy perturbation simulations Ȧqvist, Johan The Journal of Physical Chemistry, Vol. 94, Issue 21 https://doi.org/10.1021/j100384a009	journal	October 1990
Molecular dynamics studies of nanoconfined water in clinoptilolite and heulandite zeolites Ockwig, Nathan W.; Cygan, Randall T.; Criscenti, Louise J. Phys. Chem. Chem. Phys., Vol. 10, Issue 6 https://doi.org/10.1039/B711949F	journal	January 2008
Molecular Dynamics Simulations of Structural and Mechanical Properties of Muscovite: Pressure and Temperature Effects Teich-McGoldrick, Stephanie L.; Greathouse, Jeffery A.; Cygan, Randall T. The Journal of Physical Chemistry C, Vol. 116, Issue 28 https://doi.org/10.1021/jp303143s	journal	July 2012
Molecular dynamics with coupling to an external bath Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F. The Journal of Chemical Physics, Vol. 81, Issue 8 https://doi.org/10.1063/1.448118	journal	October 1984
Temperature Dependence of Water Vibrational Spectrum: A Molecular Dynamics Simulation Study Praprotnik, Matej; Janežič, Dušanka; Mavri, Janez The Journal of Physical Chemistry A, Vol. 108, Issue 50 https://doi.org/10.1021/jp046158d	journal	December 2004
The interfacial dynamics of water sandwiched between graphene sheets are governed by the slit width Deshmukh, Sanket A.; Kamath, Ganesh; Baker, Gary A. Surface Science, Vol. 609 https://doi.org/10.1016/j.susc.2012.11.017	journal	March 2013
Investigation of smectite hydration properties by modeling experimental X-ray diffraction patterns: Part I. Montmorillonite hydration properties Ferrage, E. American Mineralogist, Vol. 90, Issue 8-9 https://doi.org/10.2138/am.2005.1776	journal	August 2005
Inelastic neutron scattering studies of hydrogen bonding in ices Li, Jichen The Journal of Chemical Physics, Vol. 105, Issue 16 https://doi.org/10.1063/1.472525	journal	October 1996
The librational and vibrational spectra of water in natrolite, Na2Al2Si3O10·2H2O compared with ab-initio calculations Line, Christina M. B.; Kearley, G. J. Chemical Physics, Vol. 234, Issue 1-3 https://doi.org/10.1016/S0301-0104(98)00160-8	journal	August 1998
An inelastic incoherent neutron scattering study of water in small-pored zeolites and other water-bearing minerals Line, Christina M. B.; Kearley, G. J. The Journal of Chemical Physics, Vol. 112, Issue 20 https://doi.org/10.1063/1.481518	journal	May 2000
Inelastic Neutron Scattering Study of Water in Hydrated LTA-Type Zeolites Corsaro, Carmelo; Crupi, Vincenza; Majolino, Domenico The Journal of Physical Chemistry A, Vol. 110, Issue 3 https://doi.org/10.1021/jp054253w	journal	January 2006
Incoherent Inelastic Neutron Scattering Studies of Nanoconfined Water in Clinoptilolite and Heulandite Zeolites Ockwig, Nathan W.; Cygan, Randall T.; Hartl, Monika A. The Journal of Physical Chemistry C, Vol. 112, Issue 35 https://doi.org/10.1021/jp803770v	journal	August 2008
Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients Payne, M. C.; Teter, M. P.; Allan, D. C. Reviews of Modern Physics, Vol. 64, Issue 4 https://doi.org/10.1103/RevModPhys.64.1045	journal	October 1992
Structure and dynamics from combined neutron scattering and first-principles studies Yildirim, Taner Chemical Physics, Vol. 261, Issue 1-2 https://doi.org/10.1016/S0301-0104(00)00231-7	journal	November 2000
Role of Water in the Ion Selectivity of Niobate-Based Octahedral Molecular Sieves Nenoff, Tina M.; Ockwig, Nathan W.; Cygan, Randall T. The Journal of Physical Chemistry C, Vol. 111, Issue 35 https://doi.org/10.1021/jp073969j	journal	September 2007
Spectroscopic studies of synthetic and natural beidellites: A review Kloprogge, J. Theo Applied Clay Science, Vol. 31, Issue 3-4 https://doi.org/10.1016/j.clay.2005.10.003	journal	March 2006
Baseline Studies of the Clay Minerals Society Source Clays: Infrared Methods Madejová, Jana Clays and Clay Minerals, Vol. 49, Issue 5 https://doi.org/10.1346/CCMN.2001.0490508	journal	January 2001
Structure of aqueous solutions: Infrared spectra of the water librational mode in solutions of monovalent halides James, Dw; Armishaw, Rf Australian Journal of Chemistry, Vol. 28, Issue 6 https://doi.org/10.1071/CH9751179	journal	January 1975
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides Shannon, R. D. Acta Crystallographica Section A, Vol. 32, Issue 5, p. 751-767 https://doi.org/10.1107/S0567739476001551	journal	September 1976
Observation of librational modes of water molecules in single crystal hydrates by neutron scattering Thaper, C. L.; Dasannacharya, B. A.; Sequeira, A. Solid State Communications, Vol. 8, Issue 7 https://doi.org/10.1016/0038-1098(70)90290-5	journal	April 1970
Layer Charge Influences on the Hydration of Expandable 2:1 Phyllosilicates Laird, David A. Clays and Clay Minerals, Vol. 47, Issue 5 https://doi.org/10.1346/CCMN.1999.0470509	journal	January 1999
A systematic study of water models for molecular simulation: Derivation of water models optimized for use with a reaction field van der Spoel, David; van Maaren, Paul J.; Berendsen, Herman J. C. The Journal of Chemical Physics, Vol. 108, Issue 24 https://doi.org/10.1063/1.476482	journal	June 1998

Cited By (2)

Molecular Insights into Bulk and Porous κ ² P,N -PTA Metal-Organic Polymers by Simultaneous Raman Spectroscopy and Inelastic Neutron Scattering: Molecular Insights into Bulk and Porous κ ² P,N -PTA Metal-Organic Polymers by Simultaneous Raman Spectroscopy and Inelastic Neutron Scattering Scalambra, Franco; Rudić, Svemir; Romerosa, Antonio European Journal of Inorganic Chemistry, Vol. 2019, Issue 8 https://doi.org/10.1002/ejic.201801283	journal	January 2019
In situ quasi-elastic neutron scattering study on the water dynamics and reaction mechanisms in alkali-activated slags Gong, Kai; Cheng, Yongqiang; Daemen, Luke L. arXiv https://doi.org/10.48550/arxiv.1904.10133	text	January 2019

Similar Records

Swelling properties of montmorillonite and beidellite clay minerals from molecular simulation: Comparison of temperature interlayer cation, and charge location effects

Journal Article · Thu Aug 27 00:00:00 EDT 2015 · Journal of Physical Chemistry. C · OSTI ID:1248615

Teich-McGoldrick, Stephanie L.; Greathouse, Jeffery A.; Jove-Colon, Carlos F.; +1 more

Copper Sorption Mechanisms on Smectites

Journal Article · Tue Jun 22 00:00:00 EDT 2004 · Clays and Clay Minerals · OSTI ID:1248615

Strawn, Daniel G.; Palmer, Noel E.; Furnare, Luca J.; +3 more

Influence of Smectite Structure and Hydration on Supercritical Methane Binding and Dynamics in Smectite Pores

Journal Article · Thu Dec 05 00:00:00 EST 2019 · Journal of Physical Chemistry C · OSTI ID:1248615

Bowers, Geoffrey M.; Loring, John S.; Walter, Eric D.; +6 more

Related Subjects

36 MATERIALS SCIENCE
58 GEOSCIENCES

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

Citation Formats

References (89)

Cited By (2)

Similar Records

Related Subjects