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Dissolution of β-C₂S Cement Clinker: Part 2 Atomistic Kinetic Monte Carlo (KMC) Upscaling Approach

Izadifar, Mohammadreza ; Ukrainczyk, Neven ; Salah Uddin, Khondakar Mohammad ; Middendorf, Bernhard ; Koenders, Eduardus (2022)
Dissolution of β-C₂S Cement Clinker: Part 2 Atomistic Kinetic Monte Carlo (KMC) Upscaling Approach.
In: Materials, 2022, 15 (19)
doi: 10.26083/tuprints-00022483
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Item Type: Article
Type of entry: Secondary publication
Title: Dissolution of β-C₂S Cement Clinker: Part 2 Atomistic Kinetic Monte Carlo (KMC) Upscaling Approach
Language: English
Date: 2022
Place of Publication: Darmstadt
Year of primary publication: 2022
Publisher: MDPI
Journal or Publication Title: Materials
Volume of the journal: 15
Issue Number: 19
Collation: 13 Seiten
DOI: 10.26083/tuprints-00022483
Corresponding Links:
Origin: Secondary publication DeepGreen

Cement clinkers containing mainly belite (β-C₂S as a model crystal), replacing alite, offer a promising solution for the development of environmentally friendly solutions to reduce the high level of CO₂ emissions in the production of Portland cement. However, the much lower reactivity of belite compared to alite limits the widespread use of belite cements. Therefore, this work presents a fundamental atomistic computational approach for comprehending and quantifying the mesoscopic forward dissolution rate of β-C₂S, applied to two reactive crystal facets of (100) and (1¯00). For this, an atomistic kinetic Monte Carlo (KMC) upscaling approach for cement clinker was developed. It was based on the calculated activation energies (ΔG*) under far-from-equilibrium conditions obtained by a molecular dynamic simulation using the combined approach of ReaxFF and metadynamics, as described in the Part 1 paper in this Special Issue. Thus, the individual atomistic dissolution rates were used as input parameters for implementing the KMC upscaling approach coded in MATLAB to study the dissolution time and morphology changes at the mesoscopic scale. Four different cases and 21 event scenarios were considered for the dissolution of calcium atoms (Ca) and silicate monomers. For this purpose, the (100) and (1¯00) facets of a β-C₂S crystal were considered using periodic boundary conditions (PBCs). In order to demonstrate the statistical nature of the KMC approach, 40 numerical realizations were presented. The major findings showed a striking layer-by-layer dissolution mechanism in the case of an ideal crystal, where the total dissolution rate was limited by the much slower dissolution of the silicate monomer compared to Ca. The introduction of crystal defects, namely cutting the edges at two crystal boundaries, increased the overall average dissolution rate by a factor of 519.

Uncontrolled Keywords: cement dissolution, belite cement clinker, atomistic kinetic Monte Carlo, upscaling approach, dissolution rate, crystal defects, periodic boundary conditions (PBC)
Status: Publisher's Version
URN: urn:nbn:de:tuda-tuprints-224837
Additional Information:

This article belongs to the Special Issue Mathematical Modeling of Building Materials

Classification DDC: 600 Technology, medicine, applied sciences > 620 Engineering and machine engineering
600 Technology, medicine, applied sciences > 690 Building and construction
Divisions: 13 Department of Civil and Environmental Engineering Sciences > Institute of Construction and Building Materials
Date Deposited: 10 Oct 2022 12:43
Last Modified: 12 Oct 2022 05:37
SWORD Depositor: Deep Green
URI: https://tuprints.ulb.tu-darmstadt.de/id/eprint/22483
PPN: 500263469
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