TY - JOUR
T1 - A dissolution model of alite coupling surface topography and ions transport under different hydrodynamics conditions at microscale
AU - Chen, Jiayi
AU - Martin, Pablo
AU - Xu, Zhiyuan
AU - Manzano, Hegoi
AU - Dolado, Jorge S.
AU - Ye, Guang
N1 - Publisher Copyright:
© 2021 Elsevier Ltd
PY - 2021/4
Y1 - 2021/4
N2 - 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.
AB - 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.
KW - Cement hydration
KW - Diffusion boundary layer
KW - Dissolution simulation
KW - Lattice Boltzmann method
KW - Monte Carlo simulation
UR - http://www.scopus.com/inward/record.url?scp=85100244365&partnerID=8YFLogxK
U2 - 10.1016/j.cemconres.2021.106377
DO - 10.1016/j.cemconres.2021.106377
M3 - Article
AN - SCOPUS:85100244365
SN - 0008-8846
VL - 142
JO - Cement and Concrete Research
JF - Cement and Concrete Research
M1 - 106377
ER -