Transformation of meta-stable calcium silicate hydrates to tobermorite: reaction kinetics and molecular structure from XRD and NMR spectroscopy

Houston, Jacqueline R.; Maxwell, Robert S.; Carroll, Susan A.

doi:10.1186/1467-4866-10-1

Title: Transformation of meta-stable calcium silicate hydrates to tobermorite: reaction kinetics and molecular structure from XRD and NMR spectroscopy

Journal Article · 13 January 2009 · Geochemical Transactions

DOI: https://doi.org/10.1186/1467-4866-10-1 · OSTI ID:1626251

Houston, Jacqueline R. ^[1]; Maxwell, Robert S. ^[2]; Carroll, Susan A. ^[2]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Chemistry, Materials, Earth, and Life Sciences Directorate; DOE/OSTI
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Chemistry, Materials, Earth, and Life Sciences Directorate

Understanding the integrity of well-bore systems that are lined with Portland-based cements is critical to the successful storage of sequestered CO₂ in gas and oil reservoirs. As a first step, we investigate reaction rates and mechanistic pathways for cement mineral growth in the absence of CO₂ by coupling water chemistry with XRD and NMR spectroscopic data. We find that semicrystalline calcium (alumino-)silicate hydrate (Al-CSH) forms as a precursor solid to the cement mineral tobermorite. Rate constants for tobermorite growth were found to be k = 0.6 (± 0.1) × 10^-5 s^-1 for a solution:solid of 10:1 and 1.6 (± 0.8) × 10^-4 s^-1 for a solution:solid of 5:1 (batch mode; T = 150°C). This data indicates that reaction rates for tobermorite growth are faster when the solution volume is reduced by half, suggesting that rates are dependent on solution saturation and that the Gibbs free energy is the reaction driver. However, calculated solution saturation indexes for Al-CSH and tobermorite differ by less than one log unit, which is within the measured uncertainty. Based on this data, we consider both heterogeneous nucleation as the thermodynamic driver and internal restructuring as possible mechanistic pathways for growth. We also use NMR spectroscopy to characterize the site symmetry and bonding environment of Al and Si in a reacted tobermorite sample. We find two ^[4]Al coordination structures at δ_iso = 59.9 ppm and 66.3 ppm with quadrupolar product parameters (P_Q) of 0.21 MHz and 0.10 MHz (± 0.08) from ²⁷Al 3Q-MAS NMR and speculate on the Al occupancy of framework sites by probing the protonation environment of Al metal centers using ²⁷Al{¹H}CP-MAS NMR.

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Research Organization:: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

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

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1626251

Journal Information:: Geochemical Transactions, Journal Name: Geochemical Transactions Journal Issue: 1 Vol. 10; ISSN 1467-4866

Publisher:: American Chemical Society, Geochemistry Div.Copyright Statement

Country of Publication:: United States

Language:: English

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Epitaxial Crystallization of Isotactic Poly(Methyl Methacrylate) on Highly Oriented Polyethylene Liu, Jing; Wang, Jijun; Li, Huihui The Journal of Physical Chemistry B, Vol. 110, Issue 2 https://doi.org/10.1021/jp053369p	journal	January 2006
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Natural and industrial analogues for leakage of CO2 from storage reservoirs: identification of features, events, and processes and lessons learned Lewicki, Jennifer L.; Birkholzer, Jens; Tsang, Chin-Fu Environmental Geology, Vol. 52, Issue 3 https://doi.org/10.1007/s00254-006-0479-7	journal	October 2006
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The role of Al in C–S–H: NMR, XRD, and compositional results for precipitated samples Sun, G. K.; Young, J. Francis; Kirkpatrick, R. James Cement and Concrete Research, Vol. 36, Issue 1 https://doi.org/10.1016/j.cemconres.2005.03.002	journal	January 2006
A new aluminium-hydrate species in hydrated Portland cements characterized by 27Al and 29Si MAS NMR spectroscopy Andersen, Morten Daugaard; Jakobsen, Hans J.; Skibsted, Jørgen Cement and Concrete Research, Vol. 36, Issue 1 https://doi.org/10.1016/j.cemconres.2005.04.010	journal	January 2006
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The calcium silicate hydrates Richardson, I. G. Cement and Concrete Research, Vol. 38, Issue 2 https://doi.org/10.1016/j.cemconres.2007.11.005	journal	February 2008
Natural emissions of CO2 from the geosphere and their bearing on the geological storage of carbon dioxide Holloway, S.; Pearce, J.; Hards, V. Energy, Vol. 32, Issue 7 https://doi.org/10.1016/j.energy.2006.09.001	journal	July 2007
Association of dissolved aluminum with silica: Connecting molecular structure to surface reactivity using NMR Houston, J. R.; Herberg, J. L.; Maxwell, R. S. Geochimica et Cosmochimica Acta, Vol. 72, Issue 14 https://doi.org/10.1016/j.gca.2008.04.028	journal	July 2008
Integrated Study of the Calcination Cycle from Gibbsite to Corundum Hill, Matthew R.; Bastow, Timothy J.; Celotto, Steven Chemistry of Materials, Vol. 19, Issue 11 https://doi.org/10.1021/cm070078f	journal	May 2007
Research for Deployment: Incorporating Risk, Regulation, and Liability for Carbon Capture and Sequestration Wilson, Elizabeth J.; Friedmann, S. Julio; Pollak, Melisa F. Environmental Science & Technology, Vol. 41, Issue 17 https://doi.org/10.1021/es062272t	journal	September 2007
Degradation of Well Cement by CO ₂ under Geologic Sequestration Conditions Kutchko, Barbara G.; Strazisar, Brian R.; Dzombak, David A. Environmental Science & Technology, Vol. 41, Issue 13 https://doi.org/10.1021/es062828c	journal	July 2007
Rate of CO ₂ Attack on Hydrated Class H Well Cement under Geologic Sequestration Conditions Kutchko, Barbara G.; Strazisar, Brian R.; Lowry, Gregory V. Environmental Science & Technology, Vol. 42, Issue 16 https://doi.org/10.1021/es800049r	journal	August 2008
Characterization of Calcium Aluminate Hydrates and Related Hydrates of Cement Pastes by ²⁷ Al MQ-MAS NMR Faucon, P.; Charpentier, T.; Bertrandie, D. Inorganic Chemistry, Vol. 37, Issue 15 https://doi.org/10.1021/ic9800076	journal	July 1998
Aluminum-27 nuclear magnetic resonance study of aluminas and their surfaces Huggins, B. A.; Ellis, Paul D. Journal of the American Chemical Society, Vol. 114, Issue 6 https://doi.org/10.1021/ja00032a025	journal	March 1992
Aluminum-27 cross polarization of aluminas. The NMR spectroscopy of surface aluminum atoms Morris, H. Douglas; Ellis, Paul D. Journal of the American Chemical Society, Vol. 111, Issue 16 https://doi.org/10.1021/ja00198a012	journal	August 1989
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Epitaxial Crystallization of Isotactic Poly(Methyl Methacrylate) on Highly Oriented Polyethylene Liu, Jing; Wang, Jijun; Li, Huihui The Journal of Physical Chemistry B, Vol. 110, Issue 2 https://doi.org/10.1021/jp053369p	journal	January 2006
Decomposition Kinetics of the AlH ₃ Polymorphs Graetz, Jason; Reilly, James J. The Journal of Physical Chemistry B, Vol. 109, Issue 47 https://doi.org/10.1021/jp0546960	journal	December 2005
Aluminum Incorporation in Calcium Silicate Hydrates (C−S−H) Depending on Their Ca/Si Ratio Faucon, P.; Delagrave, A.; Richet, C. The Journal of Physical Chemistry B, Vol. 103, Issue 37 https://doi.org/10.1021/jp990609q	journal	September 1999
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Kinetics of Phase Change. I General Theory Avrami, Melvin The Journal of Chemical Physics, Vol. 7, Issue 12, p. 1103-1112 https://doi.org/10.1063/1.1750380	journal	December 1939
Kinetics of Phase Change. II Transformation‐Time Relations for Random Distribution of Nuclei Avrami, Melvin The Journal of Chemical Physics, Vol. 8, Issue 2 https://doi.org/10.1063/1.1750631	journal	February 1940
Granulation, Phase Change, and Microstructure Kinetics of Phase Change. III Avrami, Melvin The Journal of Chemical Physics, Vol. 9, Issue 2, p. 177-184 https://doi.org/10.1063/1.1750872	journal	February 1941
Distribution kinetics of polymer crystallization and the Avrami equation Yang, Jiao; McCoy, Benjamin J.; Madras, Giridhar The Journal of Chemical Physics, Vol. 122, Issue 6 https://doi.org/10.1063/1.1844373	journal	February 2005
Substituted Tobermorites: 27Al and 29Si MASNMR, Cation Exchange, and Water Sorption Studies Tsuji, Masamichi; Komarneni, Sridhar; Malla, Prakash Journal of the American Ceramic Society, Vol. 74, Issue 2 https://doi.org/10.1111/j.1151-2916.1991.tb06874.x	journal	February 1991
17O MAS NMR Investigation of the Structure of Calcium Silicate Hydrate Gel Cong, Xiandong; Kirkpatrick, R. James Journal of the American Ceramic Society, Vol. 79, Issue 6 https://doi.org/10.1111/j.1151-2916.1996.tb08768.x	journal	June 1996
Aggregation-Based Crystal Growth and Microstructure Development in Natural Iron Oxyhydroxide Biomineralization Products Banfield, J. F. Science, Vol. 289, Issue 5480 https://doi.org/10.1126/science.289.5480.751	journal	August 2000
The real structure of tobermorite 11A: normal and anomalous forms, OD character and polytypic modifications [The real structure of tobermorite 11A: normal and anomalous forms, OD character and polytypic modifications] Merlino, Stefano; Bonaccorsi, Elena; Armbruster, Thomas European Journal of Mineralogy, Vol. 13, Issue 3 https://doi.org/10.1127/0935-1221/2001/0013-0577	journal	May 2001
Normal and anomalous tobermorites Mitsuda, T.; Taylor, H. F. W. Mineralogical Magazine, Vol. 42, Issue 322 https://doi.org/10.1180/minmag.1978.042.322.09	journal	June 1978
Greigite: a true intermediate on the polysulfide pathway to pyrite Hunger, Stefan; Benning, Liane G. Geochemical Transactions, Vol. 8, Issue 1 https://doi.org/10.1186/1467-4866-8-1	journal	March 2007
The Formation of Hematite from Amorphous Iron(III)Hydroxide Fischer, W. R. Clays and Clay Minerals, Vol. 23, Issue 1 https://doi.org/10.1346/CCMN.1975.0230105	journal	January 1975
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Microwave-assisted Al-substituted Tobermorite Synthesis Miyake, Michihiro; Niiya, Shigeto; Matsuda, Motohide Journal of Materials Research, Vol. 15, Issue 4 https://doi.org/10.1557/JMR.2000.0122	journal	April 2000
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The kinetics and mechanisms of goethite and hematite crystallization under alkaline conditions, and in the presence of phosphate Shaw, S. American Mineralogist, Vol. 90, Issue 11-12 https://doi.org/10.2138/am.2005.1757	journal	November 2005
The rate of ferrihydrite transformation to goethite via the Fe(II) pathway Yee, Nathan; Shaw, Samuel; Benning, Liane G. American Mineralogist, Vol. 91, Issue 1 https://doi.org/10.2138/am.2006.1860	journal	January 2006

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