A dissolution model of alite coupling surface topography and ions transport under different hydrodynamics conditions at microscale

Journal article (2021)

Authors

J. Chen Materials and Environment - CEG
Pablo Martin Tecnalia, Basque Research and Technology Alliance (BRTA)
Z. Xu Materials and Environment - CEG
Hegoi Manzano University of the Basque Country
Jorge S. Dolado Centro Mixto CSIC-UPV/EHU, Donostia International Physics Center
G. Ye Materials and Environment - CEG
Research Group
Materials and Environment (CEG) (TU Delft)
Copyright: © 2021 J. Chen, Pablo Martin, Z. Xu, Hegoi Manzano, Jorge S. Dolado, G. Ye
DOI: https://doi.org/10.1016/j.cemconres.2021.106377
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Published Date

2021

Language

English

Faculty

Civil Engineering & Geosciences

Department

Materials- Mechanics- Management & Design

Research Group

Materials and Environment

Abstract

Portland cement is the most produced material in the world. The hydration process of cement consists of a group of complex chemical reactions. In order to investigate the mechanism of cement hydration, it is vital to study the hydration of each phase separately. An integrated model is proposed in this paper to simulate the dissolution of alite under different hydrodynamic conditions at microscale, coupling Kinetic Monte Carlo model (KMC), Lattice Boltzmann method (LBM) and diffusion boundary layer (DBL). The dissolution of alite is initialised with KMC. Two Multiple-relaxation-time (MRT) LB models are used to simulate the fluid flow and transport of ions, respectively. For solid-liquid interface, DBL is adapted to calculate the concentration gradient and dissolution flux. The model is validated with experiment from literature. The simulation results show good agreements with the results published in the literature.