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Dissolution of β-C₂S Cement Clinker: Part 1 Molecular Dynamics (MD) Approach for Different Crystal Facets

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, 15 (18)
doi: 10.3390/ma15186388
Artikel, Bibliographie

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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: Bibliographie
Titel: Dissolution of β-C₂S Cement Clinker: Part 1 Molecular Dynamics (MD) Approach for Different Crystal Facets
Sprache: Englisch
Publikationsjahr: 2022
Ort: Darmstadt
Verlag: MDPI
Titel der Zeitschrift, Zeitung oder Schriftenreihe: Materials
Jahrgang/Volume einer Zeitschrift: 15
(Heft-)Nummer: 18
Kollation: 14 Seiten
DOI: 10.3390/ma15186388
Zugehörige Links:
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
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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: 02 Aug 2024 12:43
Letzte Änderung: 02 Aug 2024 12:43
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