Uncovering the Atomistic Mechanism for Calcite Step Growth
Abstract
Abstract Determining a complete atomic‐level picture of how minerals grow from aqueous solution remains a challenge as macroscopic rates can be a convolution of many reactions. For the case of calcite (CaCO 3 ) in water, computer simulations have been used to map the complex thermodynamic landscape leading to growth of the two distinct steps, acute and obtuse, on the basal surface. The carbonate ion is found to preferentially adsorb at the upper edge of acute steps while Ca 2+ only adsorbs after CO 3 2− . In contrast to the conventional picture, ion pairs prefer to bind at the upper edge of the step with only one ion, at most, coordinated to the step and lower terrace. Migration of the first carbonate ion to a growth site is found to be rate‐limiting for kink nucleation, with this process having a lower activation energy on the obtuse step.
- Authors:
-
[1];
[1];
[2];
[1]
- Curtin Univ., Perth, WA (Australia). Curtin Inst. for Computation/The Inst. for Geoscience Research (TIGeR). Dept. of Chemistry
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division
- Publication Date:
- Research Org.:
- Curtin Univ., Perth, WA (Australia); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); Australian Research Council (Australia); Government of Australia; Government of Western Australia
- OSTI Identifier:
- 1376446
- Alternate Identifier(s):
- OSTI ID: 1401078
- Grant/Contract Number:
- AC05-00OR22725; FT130100463; DP160100677; ERKCC72
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Angewandte Chemie
- Additional Journal Information:
- Journal Volume: 129; Journal Issue: 29; Journal ID: ISSN 0044-8249
- Publisher:
- German Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
De La Pierre, Marco, Raiteri, Paolo, Stack, Andrew G., and Gale, Julian D. Uncovering the Atomistic Mechanism for Calcite Step Growth. United States: N. p., 2017.
Web. doi:10.1002/ange.201701701.
De La Pierre, Marco, Raiteri, Paolo, Stack, Andrew G., & Gale, Julian D. Uncovering the Atomistic Mechanism for Calcite Step Growth. United States. https://doi.org/10.1002/ange.201701701
De La Pierre, Marco, Raiteri, Paolo, Stack, Andrew G., and Gale, Julian D. Thu .
"Uncovering the Atomistic Mechanism for Calcite Step Growth". United States. https://doi.org/10.1002/ange.201701701. https://www.osti.gov/servlets/purl/1376446.
@article{osti_1376446,
title = {Uncovering the Atomistic Mechanism for Calcite Step Growth},
author = {De La Pierre, Marco and Raiteri, Paolo and Stack, Andrew G. and Gale, Julian D.},
abstractNote = {Abstract Determining a complete atomic‐level picture of how minerals grow from aqueous solution remains a challenge as macroscopic rates can be a convolution of many reactions. For the case of calcite (CaCO 3 ) in water, computer simulations have been used to map the complex thermodynamic landscape leading to growth of the two distinct steps, acute and obtuse, on the basal surface. The carbonate ion is found to preferentially adsorb at the upper edge of acute steps while Ca 2+ only adsorbs after CO 3 2− . In contrast to the conventional picture, ion pairs prefer to bind at the upper edge of the step with only one ion, at most, coordinated to the step and lower terrace. Migration of the first carbonate ion to a growth site is found to be rate‐limiting for kink nucleation, with this process having a lower activation energy on the obtuse step.},
doi = {10.1002/ange.201701701},
journal = {Angewandte Chemie},
number = 29,
volume = 129,
place = {United States},
year = {Thu Apr 13 00:00:00 EDT 2017},
month = {Thu Apr 13 00:00:00 EDT 2017}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Surface kinetic model for isotopic and trace element fractionation during precipitation of calcite from aqueous solutions
journal, February 2011
- DePaolo, Donald J.
- Geochimica et Cosmochimica Acta, Vol. 75, Issue 4
Free energy of adsorption of water and calcium on the {10 1? 4} calcite surfaceElectronic supplementary information (ESI) available: free energy calculations. See http://www.rsc.org/suppdata/cc/b3/b311928a/
journal, January 2004
- Kerisit, Sebastien; Parker, Stephen C.
- Chemical Communications, Issue 1
A Microkinetic Model of Calcite Step Growth
journal, August 2016
- Andersson, M. P.; Dobberschütz, S.; Sand, K. K.
- Angewandte Chemie International Edition, Vol. 55, Issue 37
Rethinking Classical Crystal Growth Models through Molecular Scale Insights: Consequences of Kink-Limited Kinetics
journal, December 2009
- De Yoreo, J. J.; Zepeda-Ruiz, L. A.; Friddle, R. W.
- Crystal Growth & Design, Vol. 9, Issue 12
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
journal, October 2008
- Wolthers, M.; Charlet, L.; Van Cappellen, P.
- American Journal of Science, Vol. 308, Issue 8
Thermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-Earth Carbonates and Their Aqueous Speciation
journal, October 2015
- Raiteri, Paolo; Demichelis, Raffaella; Gale, Julian D.
- The Journal of Physical Chemistry C, Vol. 119, Issue 43
The Growth of Crystals and the Equilibrium Structure of their Surfaces
journal, June 1951
- Burton, W. K.; Cabrera, N.; Frank, F. C.
- Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 243, Issue 866
A mechanistic growth model for inorganic crystals: Growth mechanism
journal, September 2014
- Dandekar, Preshit; Doherty, Michael F.
- AIChE Journal, Vol. 60, Issue 11
A Microkinetic Model of Calcite Step Growth
journal, August 2016
- Andersson, M. P.; Dobberschütz, S.; Sand, K. K.
- Angewandte Chemie, Vol. 128, Issue 37
Dependence of calcite growth rate and Sr partitioning on solution stoichiometry: Non-Kossel crystal growth
journal, May 2007
- Nehrke, G.; Reichart, G. J.; Van Cappellen, P.
- Geochimica et Cosmochimica Acta, Vol. 71, Issue 9
Crystal growth of calcium carbonate. A controlled composition kinetic study
journal, January 1982
- Kazmierczak, T. F.; Tomson, M. B.; Nancollas, G. H.
- The Journal of Physical Chemistry, Vol. 86, Issue 1
Effects of temperature and transport conditions on calcite growth in the presence of Mg2+: Implications for paleothermometry
journal, September 2005
- Wasylenki, Laura E.; Dove, Patricia M.; De Yoreo, James J.
- Geochimica et Cosmochimica Acta, Vol. 69, Issue 17
Surface speciation of calcite observed in situ by high-resolution X-ray reflectivity
journal, April 2000
- Fenter, P.; Geissbühler, P.; DiMasi, E.
- Geochimica et Cosmochimica Acta, Vol. 64, Issue 7
Structure and Dynamics of Water at Step Edges on the Calcite {101̅4} Surface
journal, August 2016
- De La Pierre, Marco; Raiteri, Paolo; Gale, Julian D.
- Crystal Growth & Design, Vol. 16, Issue 10
Modeling steps and kinks on the surface of calcite
journal, January 2004
- Kristensen, Rune; Stipp, S. L. S.; Refson, Keith
- The Journal of Chemical Physics, Vol. 121, Issue 17
Direct observations of mineral fluid reactions using atomic force microscopy: the specific example of calcite
journal, February 2012
- -Agudo, E. Ruiz; Putnis, C. V.
- Mineralogical Magazine, Vol. 76, Issue 1
Kink densities along a crystal surface step at low temperatures and under nonequilibrium conditions
journal, November 1990
- Zhang, Jingwu; Nancollas, G. H.
- Journal of Crystal Growth, Vol. 106, Issue 2-3
Growth Rate of Calcite Steps As a Function of Aqueous Calcium-to-Carbonate Ratio: Independent Attachment and Detachment of Calcium and Carbonate Ions
journal, March 2010
- Stack, Andrew G.; Grantham, Meg C.
- Crystal Growth & Design, Vol. 10, Issue 3
Kinetic Monte Carlo Approach To Study Carbonate Dissolution
journal, March 2016
- Kurganskaya, Inna; Luttge, Andreas
- The Journal of Physical Chemistry C, Vol. 120, Issue 12
Kinetic Monte Carlo investigation of pit formation at the CaCO3(101̄4) surface-water interface
journal, March 1997
- McCoy, J. M.; LaFemina, John P.
- Surface Science, Vol. 373, Issue 2-3
Accurate Rates of the Complex Mechanisms for Growth and Dissolution of Minerals Using a Combination of Rare-Event Theories
journal, July 2011
- Stack, Andrew G.; Raiteri, Paolo; Gale, Julian D.
- Journal of the American Chemical Society, Vol. 134, Issue 1
Kinetics of calcite growth: surface processes and relationships to macroscopic rate laws
journal, July 2000
- Teng, H. Henry; Dove, Patricia M.; De Yoreo, James J.
- Geochimica et Cosmochimica Acta, Vol. 64, Issue 13
Works referencing / citing this record:
Insight into the Mechanisms of Scale Inhibition: A Case Study of a Task‐Specific Fluorescent‐Tagged Scale Inhibitor Location on Gypsum Crystals
journal, February 2019
- Oshchepkov, Maxim; Kamagurov, Semen; Tkachenko, Sergei
- ChemNanoMat, Vol. 5, Issue 5
Hydroxyl-rich macromolecules enable the bio-inspired synthesis of single crystal nanocomposites
journal, December 2019
- Kim, Yi-Yeoun; Darkins, Robert; Broad, Alexander
- Nature Communications, Vol. 10, Issue 1
Ion dissolution mechanism and kinetics at kink sites on NaCl surfaces
journal, January 2018
- Joswiak, Mark N.; Doherty, Michael F.; Peters, Baron
- Proceedings of the National Academy of Sciences, Vol. 115, Issue 4
Reconsidering Calcium Dehydration as the Rate-Determining Step in Calcium Mineral Growth
journal, October 2019
- Koskamp, Janou A.; Ruiz-Hernandez, Sergio E.; Di Tommaso, Devis
- The Journal of Physical Chemistry C, Vol. 123, Issue 44