Hydration structure of the barite (001)–water interface: Comparison of x-ray reflectivity with molecular dynamics simulations

Bracco, Jacquelyn N.; Lee, Sang Soo; Stubbs, Joanne E.; Eng, Peter J.; Heberling, Frank; Fenter, Paul; Stack, Andrew G.

doi:10.1021/acs.jpcc.7b02943

Title: Hydration structure of the barite (001)–water interface: Comparison of x-ray reflectivity with molecular dynamics simulations

Journal Article · Thu May 11 00:00:00 EDT 2017 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.7b02943· OSTI ID:1364403

^[1]; Lee, Sang Soo ^[1]; Stubbs, Joanne E. ^[2]; Eng, Peter J. ^[2];

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Argonne National Lab. (ANL), Argonne, IL (United States)
Univ. of Chicago, Chicago, IL (United States)
Karlsruher Institute fur Technologie, Karlsruhe (Germany)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

The three-dimensional structure of the barite (001)-water interface was studied using in situ specular and nonspecular X-ray reflectivity (XR). Displacements of the barium and sulfate ions in the surface of a barite crystal and the interfacial water structure were defined in the analyses. The largest relaxations (0.13 Å lateral and 0.08 Å vertical) were observed for the barium and sulfate ions in the topmost unit cell layer, which diminished rapidly with depth. The best fit structure identified four distinct adsorbed species, which in comparison with molecular dynamics (MD) simulations reveals that they are associated with positions of adsorbed water, each of which coordinates one or two surface ions (either barium, sulfate, or both). These water molecules also adsorb in positions consistent with those of bariums and sulfates in the bulk crystal lattice. These results demonstrate the importance of combining high resolution XR with MD simulations to fully describe the atomic structure of the hydrated mineral surface. The agreement between the results indicates both the uniqueness of the structural model obtained from the XR analysis and the accuracy of the force field used in the simulations.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); The University of Chicago

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

Grant/Contract Number:: AC02-06CH11357; AC05-00OR22725; FG02-94ER14466

OSTI ID:: 1364403

Alternate ID(s):: OSTI ID: 1376531; OSTI ID: 1508010

Report Number(s):: DOE-UCHICAGO-14466-2; 135369

Journal Information:: Journal of Physical Chemistry. C, Vol. 121, Issue 22; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 38 works

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References (41)

Radium uptake during barite recrystallization at 23±2°C as a function of solution composition: An experimental 133Ba and 226Ra tracer study Curti, E.; Fujiwara, K.; Iijima, K. Geochimica et Cosmochimica Acta, Vol. 74, Issue 12 https://doi.org/10.1016/j.gca.2010.03.018	journal	June 2010
CO-PRECIPITATION OF RADIUM AND BARIUM SULFATES ¹ Doerner, H. A.; Hoskins, Wm. M. Journal of the American Chemical Society, Vol. 47, Issue 3 https://doi.org/10.1021/ja01680a010	journal	March 1925
Co-precipitation of Radium with Barium and Strontium Sulfate and Its Impact on the Fate of Radium during Treatment of Produced Water from Unconventional Gas Extraction Zhang, Tieyuan; Gregory, Kelvin; Hammack, Richard W. Environmental Science & Technology, Vol. 48, Issue 8 https://doi.org/10.1021/es405168b	journal	March 2014
Thermodynamic properties and crystal growth behavior of the hashemite (BaSO4–BaCrO4) solid solution Becker, Udo; Risthaus, Peter; Brandt, Felix Chemical Geology, Vol. 225, Issue 3-4 https://doi.org/10.1016/j.chemgeo.2005.08.018	journal	January 2006
Crystallization behavior of solid solutions from aqueous solutions: An environmental perspective Prieto, Manuel; Heberling, Frank; Rodríguez-Galán, Rosa M. Progress in Crystal Growth and Characterization of Materials, Vol. 62, Issue 3 https://doi.org/10.1016/j.pcrysgrow.2016.05.001	journal	September 2016
Structure of Barite (001)− and (210)−Water Interfaces Fenter, P.; McBride, M. T.; Srajer, G. The Journal of Physical Chemistry B, Vol. 105, Issue 34 https://doi.org/10.1021/jp0105600	journal	August 2001
Molecular Dynamics Simulations of Solvation and Kink Site Formation at the {001} Barite−Water Interface Stack, Andrew G. The Journal of Physical Chemistry C, Vol. 113, Issue 6 https://doi.org/10.1021/jp8062993	journal	November 2008
Geochemical reaction mechanism discovery from molecular simulation Stack, Andrew G.; Kent, Paul R. C. Environmental Chemistry, Vol. 12, Issue 1 https://doi.org/10.1071/EN14045	journal	January 2015
Accurate Rates of the Complex Mechanisms for Growth and Dissolution of Minerals Using a Combination of Rare-Event Theories Stack, Andrew G.; Raiteri, Paolo; Gale, Julian D. Journal of the American Chemical Society, Vol. 134, Issue 1 https://doi.org/10.1021/ja204714k	journal	July 2011
Structure and Dynamics of Water on Aqueous Barium Ion and the {001} Barite Surface Stack, Andrew G.; Rustad, James R. The Journal of Physical Chemistry C, Vol. 111, Issue 44 https://doi.org/10.1021/jp0747196	journal	November 2007
Assisted Desolvation as a Key Kinetic Step for Crystal Growth Piana, Stefano; Jones, Franca; Gale, Julian D. Journal of the American Chemical Society, Vol. 128, Issue 41 https://doi.org/10.1021/ja064706q	journal	October 2006
Calculated bulk and surface properties of sulfates Allan, Neil L.; Rohl, Andrew L.; Gay, David H. Faraday Discussions, Vol. 95 https://doi.org/10.1039/fd9939500273	journal	January 1993
Interactions at the organic/inorganic interface: binding motifs for phosphonates at the surface of barite crystals Black, Simon N.; Bromley, Lindsay A.; Cottier, Denis Journal of the Chemical Society, Faraday Transactions, Vol. 87, Issue 20 https://doi.org/10.1039/ft9918703409	journal	January 1991
Molecular design based on recognition at inorganic surfaces Davey, R. J.; Black, S. N.; Bromley, L. A. Nature, Vol. 353, Issue 6344 https://doi.org/10.1038/353549a0	journal	October 1991
Structural morphology of crystals with the barite (BaSO4) structure: A revision and extension Hartman, P.; Strom, C. S. Journal of Crystal Growth, Vol. 97, Issue 2 https://doi.org/10.1016/0022-0248(89)90233-9	journal	September 1989
Growth Kinetics and Morphology of Barite Crystals Derived from Face-Specific Growth Rates Godinho, Jose R. A.; Stack, Andrew G. Crystal Growth & Design, Vol. 15, Issue 5 https://doi.org/10.1021/cg501507p	journal	March 2015
The effect of cation:anion ratio in solution on the mechanism of barite growth at constant supersaturation: Role of the desolvation process on the growth kinetics Kowacz, M.; Putnis, C. V.; Putnis, A. Geochimica et Cosmochimica Acta, Vol. 71, Issue 21 https://doi.org/10.1016/j.gca.2007.09.008	journal	November 2007
Hydrothermal atomic force microscopy observations of barite step growth rates as a function of the aqueous barium-to-sulfate ratio Bracco, Jacquelyn N.; Gooijer, Yiscka; Higgins, Steven R. Geochimica et Cosmochimica Acta, Vol. 183 https://doi.org/10.1016/j.gca.2016.03.009	journal	June 2016
Molecular-scale mechanisms of crystal growth in barite Pina, Carlos M.; Becker, Udo; Risthaus, Peter Nature, Vol. 395, Issue 6701 https://doi.org/10.1038/26718	journal	October 1998
X-ray Reflectivity as a Probe of Mineral-Fluid Interfaces: A User Guide Fenter, P. A. Reviews in Mineralogy and Geochemistry, Vol. 49, Issue 1 https://doi.org/10.2138/gsrmg.49.1.149	journal	January 2002
Hydration layer structure at solid–water interfaces Fenter, Paul; Lee, Sang Soo MRS Bulletin, Vol. 39, Issue 12 https://doi.org/10.1557/mrs.2014.252	journal	December 2014
Is the Calcite–Water Interface Understood? Direct Comparisons of Molecular Dynamics Simulations with Specular X-ray Reflectivity Data Fenter, Paul; Kerisit, Sebastien; Raiteri, Paolo The Journal of Physical Chemistry C, Vol. 117, Issue 10 https://doi.org/10.1021/jp310943s	journal	February 2013
Structure and reactivity of the calcite–water interface Heberling, Frank; Trainor, Thomas P.; Lützenkirchen, Johannes Journal of Colloid and Interface Science, Vol. 354, Issue 2 https://doi.org/10.1016/j.jcis.2010.10.047	journal	February 2011
Controlling Crystal Surface Termination by Cleavage Direction Plomp, M.; van Enckevort, W. J. P.; Vlieg, E. Physical Review Letters, Vol. 86, Issue 22 https://doi.org/10.1103/PhysRevLett.86.5070	journal	May 2001
Elements of Modern X-ray Physics Als-Nielsen, Jens; McMorrow, Des https://doi.org/10.1002/9781119998365	book	March 2011
Crystal truncation rods and surface roughness Robinson, I. K. Physical Review B, Vol. 33, Issue 6 https://doi.org/10.1103/PhysRevB.33.3830	journal	March 1986
Structure and reactivity of environmental interfaces: Application of grazing angle X-ray spectroscopy and long-period X-ray standing waves Trainor, Thomas P.; Templeton, Alexis S.; Eng, Peter J. Journal of Electron Spectroscopy and Related Phenomena, Vol. 150, Issue 2-3 https://doi.org/10.1016/j.elspec.2005.04.011	journal	February 2006
Mineral precipitation and dissolution in aqueous solution: in-situ microscopic observations on barite (001) with atomic force microscopy Bosbach, Dirk; Hall, Christopher; Putnis, Andrew Chemical Geology, Vol. 151, Issue 1-4 https://doi.org/10.1016/S0009-2541(98)00076-X	journal	October 1998
Molecular-Scale Density Oscillations in Water Adjacent to a Mica Surface Cheng, L.; Fenter, P.; Nagy, K. L. Physical Review Letters, Vol. 87, Issue 15 https://doi.org/10.1103/PhysRevLett.87.156103	journal	September 2001
Model-independent reconstruction of smooth electron density profiles from reflectivity data of liquid surfaces Chou, Chien-Heng; Regan, M. J.; Pershan, P. S. Physical Review E, Vol. 55, Issue 6 https://doi.org/10.1103/PhysRevE.55.7212	journal	June 1997
The MSXX Force Field for the Barium Sulfate−Water Interface Jang, Yun Hee; Chang, Xiao Yan; Blanco, Mario The Journal of Physical Chemistry B, Vol. 106, Issue 38 https://doi.org/10.1021/jp0133900	journal	September 2002
Calibration and Testing of a Water Model for Simulation of the Molecular Dynamics of Proteins and Nucleic Acids in Solution Levitt, Michael; Hirshberg, Miriam; Sharon, Ruth The Journal of Physical Chemistry B, Vol. 101, Issue 25 https://doi.org/10.1021/jp964020s	journal	June 1997
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
Distribution of barium and fulvic acid at the mica–solution interface using in-situ X-ray reflectivity Lee, Sang Soo; Nagy, Kathryn L.; Fenter, Paul Geochimica et Cosmochimica Acta, Vol. 71, Issue 23 https://doi.org/10.1016/j.gca.2007.05.031	journal	December 2007
Three-dimensional structure of the calcite–water interface by surface X-ray scattering Geissbühler, P.; Fenter, P.; DiMasi, E. Surface Science, Vol. 573, Issue 2 https://doi.org/10.1016/j.susc.2004.09.036	journal	December 2004
Structure of the Solvated Strontium and Barium Ions in Aqueous, Dimethyl Sulfoxide and Pyridine Solution, and Crystal Structure of Strontium and Barium Hydroxide Octahydrate Persson, Ingmar; Sandström, Magnus; Yokoyama, Haruhiko Zeitschrift für Naturforschung A, Vol. 50, Issue 1 https://doi.org/10.1515/zna-1995-0105	journal	January 1995
Determination of Hydration Numbers of Cations in Aqueous Solution by Means of Proton NMR Swift, T. J.; Sayre, W. G. The Journal of Chemical Physics, Vol. 44, Issue 9 https://doi.org/10.1063/1.1727266	journal	May 1966
Structure and Dynamics of Sulfate Ion in Aqueous SolutionAn ab initio QMCF MD Simulation and Large Angle X-ray Scattering Study Vchirawongkwin, Viwat; Rode, Bernd M.; Persson, Ingmar The Journal of Physical Chemistry B, Vol. 111, Issue 16 https://doi.org/10.1021/jp0702402	journal	April 2007
A new determination of the structure of water at 25°C Soper, A. K.; Phillips, M. G. Chemical Physics, Vol. 107, Issue 1 https://doi.org/10.1016/0301-0104(86)85058-3	journal	August 1986
Sulfate Anion in Water: Model Structural, Thermodynamic, and Dynamic Properties Cannon, William R.; Pettitt, B. Montgomery; McCammon, J. Andrew The Journal of Physical Chemistry, Vol. 98, Issue 24 https://doi.org/10.1021/j100075a027	journal	June 1994
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

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
barite
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58 GEOSCIENCES
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