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

Jiayi Chen; Pablo Martin; Zhiyuan Xu; Hegoi Manzano; Jorge S. Dolado; Guang Ye

doi:10.1016/j.cemconres.2021.106377

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

Jiayi Chen^*, Pablo Martin, Zhiyuan Xu, Hegoi Manzano, Jorge S. Dolado, Guang Ye

^*Corresponding author for this work

TECNALIA Research & Innovation

Research output: Contribution to journal › Article › peer-review

8 Citations (Scopus)

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.

Original language	English
Article number	106377
Journal	Cement and Concrete Research
Volume	142
DOIs	https://doi.org/10.1016/j.cemconres.2021.106377
Publication status	Published - Apr 2021

Funding

The authors would like to thank the China Scholarship Council (CSC) for the financial support for this work.

Funders	Funder number
China Scholarship Council

Keywords

Cement hydration
Diffusion boundary layer
Dissolution simulation
Lattice Boltzmann method
Monte Carlo simulation

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10.1016/j.cemconres.2021.106377

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

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.",

keywords = "Cement hydration, Diffusion boundary layer, Dissolution simulation, Lattice Boltzmann method, Monte Carlo simulation",

author = "Jiayi Chen and Pablo Martin and Zhiyuan Xu and Hegoi Manzano and Dolado, {Jorge S.} and Guang Ye",

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doi = "10.1016/j.cemconres.2021.106377",

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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

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

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DO - 10.1016/j.cemconres.2021.106377

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VL - 142

JO - Cement and Concrete Research

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M1 - 106377

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

Abstract

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Keywords

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