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A three-dimensional lattice Boltzmann method based reactive transport model to simulate changes in cement paste microstructure due to calcium leaching

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Abstract
In this paper, a newly developed lattice Boltzmann method based reactive transport model to simulate changes in microstructure of ordinary Portland cement paste due to calcium leaching is presented. The model takes three-dimensional digitized cement paste microstructure as input and is capable to capture an evolution of microstructure due to leaching, accounting for the dissolution of portlandite and corresponding increase in capillary porosity and the decalcification of C-S-H resulting in increase in gel porosity. The developed model has been applied to microstructures generated using two cement hydration models, CEMHYD3D and HYMSOTRUC, for three water-to-cement ratios. It was observed that the rate of leaching is directly proportional to ability of microstructure to transport calcium ions and higher fraction of percolated capillary pores result in higher rate of leaching. The model qualitatively reproduces experimentally observed changes in cement paste porosity and pore size distribution due to leaching. The quantitative validation of model at this scale is not possible by comparison of leaching obtained experiments and simulations which can be attributed to several factors including the differences in the scales of experiment and modelling study presented in this paper. (C) 2018 Elsevier Ltd. All rights reserved.
Keywords
PORTLAND-CEMENT, AGGRESSIVE ENVIRONMENTS, HYDRATION, CONCRETE, BEHAVIOR, POROSITY, WATER, DURABILITY, SYSTEMS, LINK, Calcium leaching, Microstructure modelling, Lattice Boltzmann methods, Reactive transport modelling

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MLA
Patel, Ravi Ajitbhai et al. “A Three-dimensional Lattice Boltzmann Method Based Reactive Transport Model to Simulate Changes in Cement Paste Microstructure Due to Calcium Leaching.” CONSTRUCTION AND BUILDING MATERIALS 166 (2018): 158–170. Print.
APA
Patel, R. A., Perko, J., Jacques, D., De Schutter, G., Ye, G., & Van Breugel, K. (2018). A three-dimensional lattice Boltzmann method based reactive transport model to simulate changes in cement paste microstructure due to calcium leaching. CONSTRUCTION AND BUILDING MATERIALS, 166, 158–170.
Chicago author-date
Patel, Ravi Ajitbhai, Janez Perko, Diederik Jacques, Geert De Schutter, Guang Ye, and Klaas Van Breugel. 2018. “A Three-dimensional Lattice Boltzmann Method Based Reactive Transport Model to Simulate Changes in Cement Paste Microstructure Due to Calcium Leaching.” Construction and Building Materials 166: 158–170.
Chicago author-date (all authors)
Patel, Ravi Ajitbhai, Janez Perko, Diederik Jacques, Geert De Schutter, Guang Ye, and Klaas Van Breugel. 2018. “A Three-dimensional Lattice Boltzmann Method Based Reactive Transport Model to Simulate Changes in Cement Paste Microstructure Due to Calcium Leaching.” Construction and Building Materials 166: 158–170.
Vancouver
1.
Patel RA, Perko J, Jacques D, De Schutter G, Ye G, Van Breugel K. A three-dimensional lattice Boltzmann method based reactive transport model to simulate changes in cement paste microstructure due to calcium leaching. CONSTRUCTION AND BUILDING MATERIALS. Oxford: Elsevier Sci Ltd; 2018;166:158–70.
IEEE
[1]
R. A. Patel, J. Perko, D. Jacques, G. De Schutter, G. Ye, and K. Van Breugel, “A three-dimensional lattice Boltzmann method based reactive transport model to simulate changes in cement paste microstructure due to calcium leaching,” CONSTRUCTION AND BUILDING MATERIALS, vol. 166, pp. 158–170, 2018.
@article{8603641,
  abstract     = {In this paper, a newly developed lattice Boltzmann method based reactive transport model to simulate changes in microstructure of ordinary Portland cement paste due to calcium leaching is presented. The model takes three-dimensional digitized cement paste microstructure as input and is capable to capture an evolution of microstructure due to leaching, accounting for the dissolution of portlandite and corresponding increase in capillary porosity and the decalcification of C-S-H resulting in increase in gel porosity. The developed model has been applied to microstructures generated using two cement hydration models, CEMHYD3D and HYMSOTRUC, for three water-to-cement ratios. It was observed that the rate of leaching is directly proportional to ability of microstructure to transport calcium ions and higher fraction of percolated capillary pores result in higher rate of leaching. The model qualitatively reproduces experimentally observed changes in cement paste porosity and pore size distribution due to leaching. The quantitative validation of model at this scale is not possible by comparison of leaching obtained experiments and simulations which can be attributed to several factors including the differences in the scales of experiment and modelling study presented in this paper. (C) 2018 Elsevier Ltd. All rights reserved.},
  author       = {Patel, Ravi Ajitbhai and Perko, Janez and Jacques, Diederik and De Schutter, Geert and Ye, Guang and Van Breugel, Klaas},
  issn         = {0950-0618},
  journal      = {CONSTRUCTION AND BUILDING MATERIALS},
  keywords     = {PORTLAND-CEMENT,AGGRESSIVE ENVIRONMENTS,HYDRATION,CONCRETE,BEHAVIOR,POROSITY,WATER,DURABILITY,SYSTEMS,LINK,Calcium leaching,Microstructure modelling,Lattice Boltzmann methods,Reactive transport modelling},
  language     = {eng},
  pages        = {158--170},
  publisher    = {Elsevier Sci Ltd},
  title        = {A three-dimensional lattice Boltzmann method based reactive transport model to simulate changes in cement paste microstructure due to calcium leaching},
  url          = {http://dx.doi.org/10.1016/j.conbuildmat.2018.01.114},
  volume       = {166},
  year         = {2018},
}

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