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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A three-dimensional lattice Boltzmann method based reactive transport model to simulate changes in cement paste microstructure due to calcium leaching. / Patel, Ravi; Perko, Janez; Jacques, Diederik; De Schutter, G.; Ye, G.; Van Breugel, Klaas.

In: Construction and Building Materials, Vol. 166, 20.03.2018, p. 158-170.

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@article{ab6120e3d190462c9a43097313c6c44b,
title = "A three-dimensional lattice Boltzmann method based reactive transport model to simulate changes in cement paste microstructure due to calcium leaching",
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",
keywords = "calcium leaching, microstructure modelling, Lattice Boltzmann methods, reactive transport modelling",
author = "Ravi Patel and Janez Perko and Diederik Jacques and {De Schutter}, G. and G. Ye and {Van Breugel}, Klaas",
note = "Score=10",
year = "2018",
month = "3",
day = "20",
doi = "10.1016/j.conbuildmat.2018.01.114",
language = "English",
volume = "166",
pages = "158--170",
journal = "Construction and Building Materials",
issn = "0950-0618",
publisher = "Elsevier",

}

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TY - JOUR

T1 - A three-dimensional lattice Boltzmann method based reactive transport model to simulate changes in cement paste microstructure due to calcium leaching

AU - Patel, Ravi

AU - Perko, Janez

AU - Jacques, Diederik

AU - De Schutter, G.

AU - Ye, G.

AU - Van Breugel, Klaas

N1 - Score=10

PY - 2018/3/20

Y1 - 2018/3/20

N2 - 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

AB - 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

KW - calcium leaching

KW - microstructure modelling

KW - Lattice Boltzmann methods

KW - reactive transport modelling

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/29547554

U2 - 10.1016/j.conbuildmat.2018.01.114

DO - 10.1016/j.conbuildmat.2018.01.114

M3 - Article

VL - 166

SP - 158

EP - 170

JO - Construction and Building Materials

JF - Construction and Building Materials

SN - 0950-0618

ER -

ID: 4140896