Salah Uddin, Khondakar Mohammad ; Izadifar, Mohammadreza ; Ukrainczyk, Neven ; Koenders, Eduardus ; Middendorf, Bernhard (2022)
Dissolution of β-C₂S Cement Clinker: Part 1 Molecular Dynamics (MD) Approach for Different Crystal Facets.
In: Materials, 2022, 15 (18)
doi: 10.26083/tuprints-00022482
Artikel, Zweitveröffentlichung, Verlagsversion
Kurzbeschreibung (Abstract)
A major concern in the modern cement industry is considering how to minimize the CO₂ footprint. Thus, cements based on belite, an impure clinker mineral (CaO)₂SiO₂ (C₂S in cement chemistry notation), which forms at lower temperatures, is a promising solution to develop eco-efficient and sustainable cement-based materials, used in enormous quantities. The slow reactivity of belite plays a critical role, but the dissolution mechanisms and kinetic rates at the atomistic scale are not known completely yet. This work aims to understand the dissolution behavior of different facets of β-C₂S providing missing input data and an upscaling modeling approach to connect the atomistic scale to the sub-micro scale. First, a combined ReaxFF and metadynamics-based molecular dynamic approach are applied to compute the atomistic forward reaction rates (RD) of calcium (Ca) and silicate species of (100) facet of β-C₂S considering the influence of crystal facets and crystal defects. To minimize the huge number of atomistic events possibilities, a generalized approach is proposed, based on the systematic removal of nearest neighbors’ crystal sites. This enables us to tabulate data on the forward reaction rates of most important atomistic scenarios, which are needed as input parameters to implement the Kinetic Monte Carlo (KMC) computational upscaling approach. The reason for the higher reactivity of the (100) facet compared to the (010) is explained.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2022 |
| Autor(en): | Salah Uddin, Khondakar Mohammad ; Izadifar, Mohammadreza ; Ukrainczyk, Neven ; Koenders, Eduardus ; Middendorf, Bernhard |
| Art des Eintrags: | Zweitveröffentlichung |
| Titel: | Dissolution of β-C₂S Cement Clinker: Part 1 Molecular Dynamics (MD) Approach for Different Crystal Facets |
| Sprache: | Englisch |
| Publikationsjahr: | 2022 |
| Ort: | Darmstadt |
| Publikationsdatum der Erstveröffentlichung: | 2022 |
| Verlag: | MDPI |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Materials |
| Jahrgang/Volume einer Zeitschrift: | 15 |
| (Heft-)Nummer: | 18 |
| Kollation: | 14 Seiten |
| DOI: | 10.26083/tuprints-00022482 |
| URL / URN: | https://tuprints.ulb.tu-darmstadt.de/22482 |
| Zugehörige Links: | |
| Herkunft: | Zweitveröffentlichung DeepGreen |
| Kurzbeschreibung (Abstract): | A major concern in the modern cement industry is considering how to minimize the CO₂ footprint. Thus, cements based on belite, an impure clinker mineral (CaO)₂SiO₂ (C₂S in cement chemistry notation), which forms at lower temperatures, is a promising solution to develop eco-efficient and sustainable cement-based materials, used in enormous quantities. The slow reactivity of belite plays a critical role, but the dissolution mechanisms and kinetic rates at the atomistic scale are not known completely yet. This work aims to understand the dissolution behavior of different facets of β-C₂S providing missing input data and an upscaling modeling approach to connect the atomistic scale to the sub-micro scale. First, a combined ReaxFF and metadynamics-based molecular dynamic approach are applied to compute the atomistic forward reaction rates (RD) of calcium (Ca) and silicate species of (100) facet of β-C₂S considering the influence of crystal facets and crystal defects. To minimize the huge number of atomistic events possibilities, a generalized approach is proposed, based on the systematic removal of nearest neighbors’ crystal sites. This enables us to tabulate data on the forward reaction rates of most important atomistic scenarios, which are needed as input parameters to implement the Kinetic Monte Carlo (KMC) computational upscaling approach. The reason for the higher reactivity of the (100) facet compared to the (010) is explained. |
| Freie Schlagworte: | cement dissolution, belite clinker C₂S, free energy surfaces, crystal facets and defects, molecular dynamics simulation, ReaxFF, metadynamics, atomistic activation energy |
| Status: | Verlagsversion |
| URN: | urn:nbn:de:tuda-tuprints-224821 |
| Zusätzliche Informationen: | This article belongs to the Special Issue Mathematical Modeling of Building Materials |
| Sachgruppe der Dewey Dezimalklassifikatin (DDC): | 600 Technik, Medizin, angewandte Wissenschaften > 620 Ingenieurwissenschaften und Maschinenbau 600 Technik, Medizin, angewandte Wissenschaften > 690 Hausbau, Bauhandwerk |
| Fachbereich(e)/-gebiet(e): | 13 Fachbereich Bau- und Umweltingenieurwissenschaften 13 Fachbereich Bau- und Umweltingenieurwissenschaften > Institut für Werkstoffe im Bauwesen |
| Hinterlegungsdatum: | 10 Okt 2022 12:44 |
| Letzte Änderung: | 11 Okt 2022 05:26 |
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| Zugehörige Links: | |
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