Testing the hypothesis that solvent exchange limits the rates of calcite growth and dissolution

Rampal, Nikhil; Wang, Hsiu-Wen; Brady, Alexander B.; Borreguero, Jose M.; Biriukov, Denys; Mamontov, Eugene; Stack, Andrew G.

doi:10.1039/D4RA00565A

Title: Testing the hypothesis that solvent exchange limits the rates of calcite growth and dissolution

Journal Article · 10 May 2024 · RSC Advances

DOI: https://doi.org/10.1039/D4RA00565A · OSTI ID:2350743

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Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA, Department of Chemical Engineering, Columbia University, New York, NY 10027, USA
Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA
Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA
Central European Institute of Technology, Masaryk University, Kamenice 5, 625 00 Brno, Czech Republic
Neutron Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA

Using neutron scattering dynamics measurements to validate molecular dynamic simulations, it is found that the rates of solvent exchange are not likely to limit the rates of calcite crystal growth and dissolution.

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Sponsoring Organization:: USDOE

OSTI ID:: 2350743

Journal Information:: RSC Advances, Journal Name: RSC Advances Journal Issue: 22 Vol. 14; ISSN 2046-2069; ISSN RSCACL

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

References (67)

Uncovering the Atomistic Mechanism for Calcite Step Growth De La Pierre, Marco; Raiteri, Paolo; Stack, Andrew G. Angewandte Chemie International Edition, Vol. 56, Issue 29 https://doi.org/10.1002/anie.201701701	journal	April 2017
Next generation models of carbonate mineral growth and dissolution: Modeling and Analysis: Next generation models of carbonate mineral growth and dissolution Stack, Andrew G. Greenhouse Gases: Science and Technology, Vol. 4, Issue 3 https://doi.org/10.1002/ghg.1400	journal	January 2014
PACKMOL: A package for building initial configurations for molecular dynamics simulations Martínez, L.; Andrade, R.; Birgin, E. G. Journal of Computational Chemistry, Vol. 30, Issue 13 https://doi.org/10.1002/jcc.21224	journal	October 2009
On the relative dissolution rates of some oxide and orthosilicate minerals Casey, William H. Journal of Colloid and Interface Science, Vol. 146, Issue 2 https://doi.org/10.1016/0021-9797(91)90225-W	journal	October 1991
Electrolyte crystal growth mechanisms Nielsen, Arne Erik Journal of Crystal Growth, Vol. 67, Issue 2 https://doi.org/10.1016/0022-0248(84)90189-1	journal	July 1984
Solubility of amorphous calcium carbonate Brečević, Ljerka; Nielsen, Arne Erik Journal of Crystal Growth, Vol. 98, Issue 3 https://doi.org/10.1016/0022-0248(89)90168-1	journal	November 1989
Dynamics of the solvation process of Ca2+ in water Schwenk, Christian F.; Loeffler, Hannes H.; Rode, Bernd M. Chemical Physics Letters, Vol. 349, Issue 1-2 https://doi.org/10.1016/S0009-2614(01)01188-5	journal	November 2001
Car–Parrinello molecular dynamics simulation of the calcium ion in liquid water Naor, Mor M.; Nostrand, Keith Van; Dellago, Christoph Chemical Physics Letters, Vol. 369, Issue 1-2 https://doi.org/10.1016/S0009-2614(02)01998-X	journal	February 2003
Water exchange on metal ions: experiments and simulations Helm, L.; Merbach, A. E. Coordination Chemistry Reviews, Vol. 187, Issue 1 https://doi.org/10.1016/S0010-8545(99)90232-1	journal	June 1999
Hydration level dependence of the microscopic dynamics of water adsorbed in ultramicroporous carbon Mamontov, E.; Yue, Y.; Bahadur, J. Carbon, Vol. 111 https://doi.org/10.1016/j.carbon.2016.10.052	journal	January 2017
Calcite, dolomite and magnesite dissolution kinetics in aqueous solutions at acid to circumneutral pH, 25 to 150 °C and 1 to 55 atm pCO2: New constraints on CO2 sequestration in sedimentary basins Pokrovsky, Oleg S.; Golubev, Sergey V.; Schott, Jacques Chemical Geology, Vol. 265, Issue 1-2 https://doi.org/10.1016/j.chemgeo.2009.01.013	journal	July 2009
Diffusion in confinement as a microscopic relaxation mechanism in glass-forming liquids Mamontov, Eugene Chemical Physics Letters, Vol. 530 https://doi.org/10.1016/j.cplett.2012.01.073	journal	March 2012
Effects of temperature and transport conditions on calcite growth in the presence of Mg2+: Implications for paleothermometry Wasylenki, Laura E.; Dove, Patricia M.; De Yoreo, James J. Geochimica et Cosmochimica Acta, Vol. 69, Issue 17 https://doi.org/10.1016/j.gca.2005.04.006	journal	September 2005
Dissolution kinetics of calcite at 50–70°C: An atomic force microscopic study under near-equilibrium conditions Xu, Man; Hu, Xiaoming; Knauss, Kevin G. Geochimica et Cosmochimica Acta, Vol. 74, Issue 15 https://doi.org/10.1016/j.gca.2010.04.066	journal	August 2010
Self-consistent ion-by-ion growth model for kinetic isotopic fractionation during calcite precipitation Nielsen, Laura C.; DePaolo, Donald J.; De Yoreo, James J. Geochimica et Cosmochimica Acta, Vol. 86 https://doi.org/10.1016/j.gca.2012.02.009	journal	June 2012
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
Local molecular environment drives speciation and reactivity of ion complexes in concentrated salt solution Rampal, Nikhil; Wang, Hsiu-Wen; Biriukov, Denys Journal of Molecular Liquids, Vol. 340 https://doi.org/10.1016/j.molliq.2021.116898	journal	October 2021
Simple analytical model for fitting QENS data from liquids Mamontov, E.; Smith, R. W.; Billings, J. J. Physica B: Condensed Matter, Vol. 566 https://doi.org/10.1016/j.physb.2019.01.051	journal	August 2019
Solution and Interface Structure and Dynamics in Geochemistry: Gateway to Link Elementary Processes to Mineral Nucleation and Growth Wang, Hsiu-Wen; Yuan, Ke; Rampal, Nikhil Crystal Growth & Design, Vol. 22, Issue 1 https://doi.org/10.1021/acs.cgd.1c00563	journal	December 2021
Structure and Dynamics of Water at Step Edges on the Calcite {101̅4} Surface De La Pierre, Marco; Raiteri, Paolo; Gale, Julian D. Crystal Growth & Design, Vol. 16, Issue 10 https://doi.org/10.1021/acs.cgd.6b00957	journal	August 2016
Decoding Oxyanion Aqueous Solvation Structure: A Potassium Nitrate Example at Saturation Wang, Hsiu-Wen; Vlcek, Lukas; Neuefeind, Joerg C. The Journal of Physical Chemistry B, Vol. 122, Issue 30 https://doi.org/10.1021/acs.jpcb.8b05895	journal	July 2018
Thermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-Earth Carbonates and Their Aqueous Speciation Raiteri, Paolo; Demichelis, Raffaella; Gale, Julian D. The Journal of Physical Chemistry C, Vol. 119, Issue 43 https://doi.org/10.1021/acs.jpcc.5b07532	journal	October 2015
Reconsidering Calcium Dehydration as the Rate-Determining Step in Calcium Mineral Growth Koskamp, Janou A.; Ruiz-Hernandez, Sergio E.; Di Tommaso, Devis The Journal of Physical Chemistry C, Vol. 123, Issue 44 https://doi.org/10.1021/acs.jpcc.9b06403	journal	October 2019
Countercations Control Local Specific Bonding Interactions and Nucleation Mechanisms in Concentrated Water-in-Salt Solutions Wang, Hsiu-Wen; Graham, Trent R.; Mamontov, Eugene The Journal of Physical Chemistry Letters, Vol. 10, Issue 12 https://doi.org/10.1021/acs.jpclett.9b01416	journal	May 2019
First Principles Simulations of the Structural and Dynamical Properties of Hydrated Metal Ions Me ²⁺ and Solvated Metal Carbonates (Me = Ca, Mg, and Sr) Di Tommaso, Devis; de Leeuw, Nora H. Crystal Growth & Design, Vol. 10, Issue 10 https://doi.org/10.1021/cg100055p	journal	October 2010
Growth Rate of Calcite Steps As a Function of Aqueous Calcium-to-Carbonate Ratio: Independent Attachment and Detachment of Calcium and Carbonate Ions Stack, Andrew G.; Grantham, Meg C. Crystal Growth & Design, Vol. 10, Issue 3 https://doi.org/10.1021/cg901395z	journal	March 2010
Ligand Substitution Reactions at Inorganic Centers ^† Richens, David T. Chemical Reviews, Vol. 105, Issue 6 https://doi.org/10.1021/cr030705u	journal	June 2005
The Marine Inorganic Carbon Cycle Millero, Frank J. Chemical Reviews, Vol. 107, Issue 2 https://doi.org/10.1021/cr0503557	journal	February 2007
Calcium Carbonate Formation and Dissolution Morse, John W.; Arvidson, Rolf S.; Lüttge, Andreas Chemical Reviews, Vol. 107, Issue 2 https://doi.org/10.1021/cr050358j	journal	February 2007
Surface Chemistry and Dissolution Kinetics of Divalent Metal Carbonates Pokrovsky, O. S.; Schott, J. Environmental Science & Technology, Vol. 36, Issue 3 https://doi.org/10.1021/es010925u	journal	February 2002
Upscaling Calcite Growth Rates from the Mesoscale to the Macroscale Bracco, Jacquelyn N.; Stack, Andrew G.; Steefel, Carl I. Environmental Science & Technology, Vol. 47, Issue 13 https://doi.org/10.1021/es400687r	journal	June 2013
Crystal growth of calcium carbonate. A controlled composition kinetic study Kazmierczak, T. F.; Tomson, M. B.; Nancollas, G. H. The Journal of Physical Chemistry, Vol. 86, Issue 1 https://doi.org/10.1021/j100390a020	journal	January 1982
Static and kinetic studies of adsorption-desorption of metal ions on a .gamma.-alumina surface. 1. Static study of adsorption-desorption Hachiya, Kazuaki; Sasaki, Minoru; Saruta, Yuji The Journal of Physical Chemistry, Vol. 88, Issue 1 https://doi.org/10.1021/j150645a007	journal	January 1984
Free Energy of Adsorption of Water and Metal Ions on the {101̄4} Calcite Surface Kerisit, Sebastien; Parker, Stephen C. Journal of the American Chemical Society, Vol. 126, Issue 32 https://doi.org/10.1021/ja0487776	journal	August 2004
Molecular Dynamics Calculation of the Activation Volume for Water Exchange on Li ⁺ Rustad, James R.; Stack, Andrew G. Journal of the American Chemical Society, Vol. 128, Issue 46 https://doi.org/10.1021/ja066022o	journal	November 2006
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
Ultrasensitivity of Water Exchange Kinetics to the Size of Metal Ion Lee, Yuno; Thirumalai, D.; Hyeon, Changbong Journal of the American Chemical Society, Vol. 139, Issue 36 https://doi.org/10.1021/jacs.7b04198	journal	September 2017
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
A New Hypothesis for the Dissolution Mechanism of Silicates Kubicki, James D.; Sofo, Jorge O.; Skelton, Adam A. The Journal of Physical Chemistry C, Vol. 116, Issue 33 https://doi.org/10.1021/jp300623v	journal	August 2012
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
A Molecular Dynamics Study of Alkaline Earth Metal−Chloride Complexation in Aqueous Solution Larentzos, James P.; Criscenti, Louise J. The Journal of Physical Chemistry B, Vol. 112, Issue 45 https://doi.org/10.1021/jp802771w	journal	November 2008
Surface Structure and Morphology of Calcium Carbonate Polymorphs Calcite, Aragonite, and Vaterite: An Atomistic Approach de Leeuw, Nora H.; Parker, Stephen C. The Journal of Physical Chemistry B, Vol. 102, Issue 16 https://doi.org/10.1021/jp973210f	journal	April 1998
Water Exchange around Li ⁺ and Na ⁺ in LiCl(aq) and NaCl(aq) from MD Simulations Hermansson, Kersti; Wojcik, Mark The Journal of Physical Chemistry B, Vol. 102, Issue 31 https://doi.org/10.1021/jp973465t	journal	July 1998
Solvent Structure, Dynamics, and Ion Mobility in Aqueous Solutions at 25 °C Koneshan, S.; Rasaiah, Jayendran C.; Lynden-Bell, R. M. The Journal of Physical Chemistry B, Vol. 102, Issue 21 https://doi.org/10.1021/jp980642x	journal	May 1998
Molecular Dynamics Simulation of Mg²⁺ and Ca²⁺ Ions in Water Guàrdia, E.; Sesé, G.; Padró, J. A. Journal of Solution Chemistry, Vol. 28, Issue 10, p. 1113-1126 https://doi.org/10.1023/A:1021799524182	journal	October 1999
Why small? The use of small inorganic clusters to understand mineral surface and dissolution reactions in geochemistry Casey, William H. Reviews of Geophysics, Vol. 41, Issue 2 https://doi.org/10.1029/2002RG000118	journal	January 2003
Control of dissolution rates of orthosilicate minerals by divalent metal–oxygen bonds Casey, William H.; Westrich, Henry R. Nature, Vol. 355, Issue 6356 https://doi.org/10.1038/355157a0	journal	January 1992
Metastable structures and isotope exchange reactions in polyoxometalate ions provide a molecular view of oxide dissolution Rustad, James R.; Casey, William H. Nature Materials, Vol. 11, Issue 3 https://doi.org/10.1038/nmat3203	journal	January 2012
Rapid CO2 mineralisation into calcite at the CarbFix storage site quantified using calcium isotopes Pogge von Strandmann, Philip A. E.; Burton, Kevin W.; Snæbjörnsdóttir, Sandra O. Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-10003-8	journal	April 2019
Modelling the effects of salt solutions on the hydration of calcium ions Di Tommaso, Devis; Ruiz-Agudo, Encarnación; de Leeuw, Nora H. Phys. Chem. Chem. Phys., Vol. 16, Issue 17 https://doi.org/10.1039/C3CP54923B	journal	January 2014
Formation of amorphous calcium carbonate and its transformation into mesostructured calcite Rodriguez-Navarro, Carlos; Kudłacz, Krzysztof; Cizer, Özlem CrystEngComm, Vol. 17, Issue 1 https://doi.org/10.1039/C4CE01562B	journal	January 2015
Precise determination of water exchanges on a mineral surface Stack, Andrew G.; Borreguero, Jose M.; Prisk, Timothy R. Physical Chemistry Chemical Physics, Vol. 18, Issue 41 https://doi.org/10.1039/C6CP05836A	journal	January 2016
Mobility of hydrous species in amorphous calcium/magnesium carbonates Jensen, Anders C. S.; Rodriguez, Ignacio; Habraken, Wouter J. E. M. Physical Chemistry Chemical Physics, Vol. 20, Issue 29 https://doi.org/10.1039/C8CP01782D	journal	January 2018
Resolving local configurational contributions to X-ray and neutron radial distribution functions within solutions of concentrated electrolytes – a case study of concentrated NaOH Semrouni, David; Wang, Hsiu-Wen; Clark, Sue B. Physical Chemistry Chemical Physics, Vol. 21, Issue 13 https://doi.org/10.1039/C8CP06802J	journal	January 2019
ICE-MAN the Integrated Computational Environment for Modeling and Analysis for Neutrons at ORNL Ramirez-Cuesta, Anibal; Smith, Robert; Mamontov, Eugene EPJ Web of Conferences, Vol. 272 https://doi.org/10.1051/epjconf/202227201013	journal	January 2022
Flexible simple point-charge water model with improved liquid-state properties Wu, Yujie; Tepper, Harald L.; Voth, Gregory A. The Journal of Chemical Physics, Vol. 124, Issue 2 https://doi.org/10.1063/1.2136877	journal	January 2006
Atomistic simulations of calcite nanoparticles and their interaction with water Cooke, David J.; Elliott, James A. The Journal of Chemical Physics, Vol. 127, Issue 10 https://doi.org/10.1063/1.2756840	journal	September 2007
A time-of-flight backscattering spectrometer at the Spallation Neutron Source, BASIS Mamontov, E.; Herwig, K. W. Review of Scientific Instruments, Vol. 82, Issue 8 https://doi.org/10.1063/1.3626214	journal	August 2011
The “good,” the “bad,” and the “hidden” in neutron scattering and molecular dynamics of ionic aqueous solutions Biriukov, Denys; Wang, Hsiu-Wen; Rampal, Nikhil The Journal of Chemical Physics, Vol. 156, Issue 19 https://doi.org/10.1063/5.0093643	journal	May 2022
Ligand- and oxygen-isotope-exchange pathways of geochemical interest Casey, William H. Environmental Chemistry, Vol. 12, Issue 1 https://doi.org/10.1071/EN14043	journal	January 2015
The dynamics of water molecules in ionic solution Hewish, N. A.; Enderby, J. E.; Howells, W. S. Journal of Physics C: Solid State Physics, Vol. 16, Issue 10 https://doi.org/10.1088/0022-3719/16/10/009	journal	April 1983
The dynamics of water molecules in ionic solution. I. The application of quasi-elastic neutron scattering to the study of translational diffusive proton motion Salmon, P. S. Journal of Physics C: Solid State Physics, Vol. 20, Issue 11 https://doi.org/10.1088/0022-3719/20/11/003	journal	April 1987
Experimental determination of the nature of diffusive motions of water molecules at low temperatures Teixeira, J.; Bellissent-Funel, M. -C.; Chen, S. H. Physical Review A, Vol. 31, Issue 3 https://doi.org/10.1103/PhysRevA.31.1913	journal	March 1985
Suppression of the dynamic transition in surface water at low hydration levels: A study of water on rutile Mamontov, Eugene; Vlcek, Lukas; Wesolowski, David J. Physical Review E, Vol. 79, Issue 5 https://doi.org/10.1103/PhysRevE.79.051504	journal	May 2009
Possible Link of the V -Shaped Phase Diagram to the Glass-Forming Ability and Fragility in a Water-Salt Mixture Kobayashi, Mika; Tanaka, Hajime Physical Review Letters, Vol. 106, Issue 12 https://doi.org/10.1103/PhysRevLett.106.125703	journal	March 2011
The surface chemistry of divalent metal carbonate minerals; a critical assessment of surface charge and potential data using the charge distribution multi-site ion complexation model Wolthers, M.; Charlet, L.; Van Cappellen, P. American Journal of Science, Vol. 308, Issue 8 https://doi.org/10.2475/08.2008.02	journal	October 2008
The kinetics of calcite dissolution in CO 2 -water systems at 5 degrees to 60 degrees C and 0.0 to 1.0 atm CO 2 Plummer, L. N.; Wigley, T. M. L.; Parkhurst, D. L. American Journal of Science, Vol. 278, Issue 2 https://doi.org/10.2475/ajs.278.2.179	journal	February 1978

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