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[1] Zhong, S. & Mucci, A., Calcite and aragonite precipitation from seawater solutions of various salinities: Precipitation rates and overgrowth compositions. Chemical Geology, 78(3–4), pp. 283–299, 1989. [Crossref]
[2] Zuddas, P. & Mucci, A., Kinetics of calcite precipitation from seawater: I. A classical chemical kinetics description for strong electrolyte solutions. Geochimica et Cosmochimica Acta, 58(20), pp. 4353–4362, 1994. [Crossref]
[3] Lin, Y-P., Singer, P.C. & Aiken, G.R., Inhibition of calcite precipitation by natural organic material: Kinetics, mechanisms, and thermodynamics. Environmental Science and Technology, 39(17), pp. 6420–6428, 2005. [Crossref]
[4] Sousa, M.F.B. & Bertran, C.A., New methodology based on static light scattering measurements for evaluation of inhibitors for in bulk CaCO3 crystallization. Journal of Colloid and Interface Science, 420(15), pp. 57–64, 2014. [Crossref]
[5] Freeman, C.L., Harding, J.H. & Duffy, D.M., Simulations of calcite crystallization on self-assembled monolayers. Langmuir, 24(17), pp. 9607–9615, 2008. [Crossref]
[6] Yan, Y. & Chen, C-C., Thermodynamic modeling of CO2 solubility in aqueous solutions of NaCl and Na2 SO4. The Journal of Supercritical Fluids, 55(2), pp. 623–634, 2010. [Crossref]
[7] Reis, M.C. & Wang, Y., A two-fluid model for reactive dilute solid-liquid mixtures with phase changes. Continuum Mechanics and Thermodynamics, 29(2), pp. 509–534, 2017. [Crossref]
[8] Ramkrishna, D., Population Balances: Theory and Applications to Particulate Systems in Engineering, Academic Press: San Diego, 2000.
[9] Hounslow, M.J., Ryal, R.L. & Marshall, V.R., A discretized population balance for nucleation, growth, and aggregation. AIChE Journal, 34(11), pp. 1821–1832, 1988. [Crossref]
[10] Nielsen, A.E., Kinetics of Precipitation, Pergamon: Oxford, 1964.
[11] Brečević, L. & Kralj, D., On calcium carbonates: from fundamental research to application. Croatica Chimica Acta, 80(3–4), pp. 467–484, 2007.
[12] Syamlal, M., The particle-particle drag term in a multiparticle model of fluidization, May 1987, EG & G Washington Analytical Service Center, Morgantown, USA.
[13] Patankar, S.V. & Spalding, D.B., A calculation procedure for heat, mass and momentum transfer in three-dimensional parabolic flows. International Journal of Heat and Mass Transfer, 15(10), pp. 1787–1806, 1972. [Crossref]
[14] ANSYS, Inc., ANSYS/Fluent ® Release 16.2, Canonsburg, USA, 2015.
[15] Reis, M.C., Sousa, M.F.B., Alobaid, F., Bertran, C.A. & Wang, Y., A two-fluid model for calcium carbonate precipitation in highly supersaturated solutions. Advanced Powder Technology, submitted for publication, 2017.
[16] Sousa, M.F.B., Signorelli, F. & Bertran, C.A., Fast evaluation of inhibitors for calcium carbonate scale based on pH continuous measurements in jar test at high salinity condition. Journal of Petroleum Science and Engineering, 147, pp. 468–473, 2016. [Crossref]
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Open Access
Research article

Numerical Simulations for Homogeneous Nucleation of Calcium Carbonate in Concentrated Electrolyte Solutions

Martina Costa Reis1,
Maria De Fátima Brito Sousa1,
Falah Alobaid2,
Celso Aparecido Bertran1,
Yongqi Wang3
1
Institute of Chemistry, University of Campinas-UNICAMP, Brazil
2
Institute of Energy Systems and Technology, Technische Universität Darmstadt, Germany
3
Institute of Fluid Dynamics, Technische Universität Darmstadt, Germany
International Journal of Computational Methods and Experimental Measurements
|
Volume 6, Issue 1, 2018
|
Pages 35-45
Received: N/A,
Revised: N/A,
Accepted: N/A,
Available online: N/A
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Abstract:

Homogeneous nucleation of calcium carbonate is a common phenomenon in nature, which has attracted attention from researchers due to its importance in biomineralization processes, climatic changes and incrustations in pipelines. In this work, by using a numerical scheme based on SIMPLE algorithm, 3D numerical simulations are performed for the homogeneous nucleation of calcium carbonate in highly concentrated electrolyte solutions. For this purpose, one couples the Eulerian equations for multiphase flows to the discretized population balance equations, so that the resulting system of non-linear partial differential equations accounts for the mass transfer and changes in the particles size during the precipitation reaction. In order to validate the proposed model, experimental measurements of pH versus time and particles size distribution are compared with theoretical data. The remarkable agreement observed between the theoretical and experimental results indicates that the employed approach can be successfully used in studies of homogeneous nucleation of other sparingly soluble mineral salts.

Keywords: calcium carbonate nucleation, Eulerian formulation, population balance equation, volumetric precipitation experiments
References
[1] Zhong, S. & Mucci, A., Calcite and aragonite precipitation from seawater solutions of various salinities: Precipitation rates and overgrowth compositions. Chemical Geology, 78(3–4), pp. 283–299, 1989. [Crossref]
[2] Zuddas, P. & Mucci, A., Kinetics of calcite precipitation from seawater: I. A classical chemical kinetics description for strong electrolyte solutions. Geochimica et Cosmochimica Acta, 58(20), pp. 4353–4362, 1994. [Crossref]
[3] Lin, Y-P., Singer, P.C. & Aiken, G.R., Inhibition of calcite precipitation by natural organic material: Kinetics, mechanisms, and thermodynamics. Environmental Science and Technology, 39(17), pp. 6420–6428, 2005. [Crossref]
[4] Sousa, M.F.B. & Bertran, C.A., New methodology based on static light scattering measurements for evaluation of inhibitors for in bulk CaCO3 crystallization. Journal of Colloid and Interface Science, 420(15), pp. 57–64, 2014. [Crossref]
[5] Freeman, C.L., Harding, J.H. & Duffy, D.M., Simulations of calcite crystallization on self-assembled monolayers. Langmuir, 24(17), pp. 9607–9615, 2008. [Crossref]
[6] Yan, Y. & Chen, C-C., Thermodynamic modeling of CO2 solubility in aqueous solutions of NaCl and Na2 SO4. The Journal of Supercritical Fluids, 55(2), pp. 623–634, 2010. [Crossref]
[7] Reis, M.C. & Wang, Y., A two-fluid model for reactive dilute solid-liquid mixtures with phase changes. Continuum Mechanics and Thermodynamics, 29(2), pp. 509–534, 2017. [Crossref]
[8] Ramkrishna, D., Population Balances: Theory and Applications to Particulate Systems in Engineering, Academic Press: San Diego, 2000.
[9] Hounslow, M.J., Ryal, R.L. & Marshall, V.R., A discretized population balance for nucleation, growth, and aggregation. AIChE Journal, 34(11), pp. 1821–1832, 1988. [Crossref]
[10] Nielsen, A.E., Kinetics of Precipitation, Pergamon: Oxford, 1964.
[11] Brečević, L. & Kralj, D., On calcium carbonates: from fundamental research to application. Croatica Chimica Acta, 80(3–4), pp. 467–484, 2007.
[12] Syamlal, M., The particle-particle drag term in a multiparticle model of fluidization, May 1987, EG & G Washington Analytical Service Center, Morgantown, USA.
[13] Patankar, S.V. & Spalding, D.B., A calculation procedure for heat, mass and momentum transfer in three-dimensional parabolic flows. International Journal of Heat and Mass Transfer, 15(10), pp. 1787–1806, 1972. [Crossref]
[14] ANSYS, Inc., ANSYS/Fluent ® Release 16.2, Canonsburg, USA, 2015.
[15] Reis, M.C., Sousa, M.F.B., Alobaid, F., Bertran, C.A. & Wang, Y., A two-fluid model for calcium carbonate precipitation in highly supersaturated solutions. Advanced Powder Technology, submitted for publication, 2017.
[16] Sousa, M.F.B., Signorelli, F. & Bertran, C.A., Fast evaluation of inhibitors for calcium carbonate scale based on pH continuous measurements in jar test at high salinity condition. Journal of Petroleum Science and Engineering, 147, pp. 468–473, 2016. [Crossref]
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Reis, M. C., Sousa, M. D. F. B., Alobaid, F., Bertran, C. A., & Wang, Y. Q. (2018). Numerical Simulations for Homogeneous Nucleation of Calcium Carbonate in Concentrated Electrolyte Solutions. Int. J. Comput. Methods Exp. Meas., 6(1), 35-45. https://doi.org/10.2495/CMEM-V6-N1-35-45
M. C. Reis, Sousa, M. D. F. B., F. Alobaid, C. A. Bertran, and Y. Q. Wang, "Numerical Simulations for Homogeneous Nucleation of Calcium Carbonate in Concentrated Electrolyte Solutions," Int. J. Comput. Methods Exp. Meas., vol. 6, no. 1, pp. 35-45, 2018. https://doi.org/10.2495/CMEM-V6-N1-35-45
@research-article{Reis2018NumericalSF,
title={Numerical Simulations for Homogeneous Nucleation of Calcium Carbonate in Concentrated Electrolyte Solutions},
author={Martina Costa Reis and Maria De FáTima Brito Sousa and Falah Alobaid and Celso Aparecido Bertran and Yongqi Wang},
journal={International Journal of Computational Methods and Experimental Measurements},
year={2018},
page={35-45},
doi={https://doi.org/10.2495/CMEM-V6-N1-35-45}
}
Martina Costa Reis, et al. "Numerical Simulations for Homogeneous Nucleation of Calcium Carbonate in Concentrated Electrolyte Solutions." International Journal of Computational Methods and Experimental Measurements, v 6, pp 35-45. doi: https://doi.org/10.2495/CMEM-V6-N1-35-45
Martina Costa Reis, Maria De FáTima Brito Sousa, Falah Alobaid, Celso Aparecido Bertran and Yongqi Wang. "Numerical Simulations for Homogeneous Nucleation of Calcium Carbonate in Concentrated Electrolyte Solutions." International Journal of Computational Methods and Experimental Measurements, 6, (2018): 35-45. doi: https://doi.org/10.2495/CMEM-V6-N1-35-45
REIS M C， SOUSA M D F B， ALOBAID F， et al. Numerical Simulations for Homogeneous Nucleation of Calcium Carbonate in Concentrated Electrolyte Solutions[J]. International Journal of Computational Methods and Experimental Measurements， 2018， 6(1)： 35-45. https://doi.org/10.2495/CMEM-V6-N1-35-45