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
Article, Bibliographie
This is the latest version of this item.
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.
| Item Type: | Article |
|---|---|
| Erschienen: | 2022 |
| Creators: | Salah Uddin, Khondakar Mohammad ; Izadifar, Mohammadreza ; Ukrainczyk, Neven ; Koenders, Eduardus ; Middendorf, Bernhard |
| Type of entry: | Bibliographie |
| Title: | Dissolution of β-C₂S Cement Clinker: Part 1 Molecular Dynamics (MD) Approach for Different Crystal Facets |
| Language: | English |
| Date: | 2022 |
| Place of Publication: | Darmstadt |
| Publisher: | MDPI |
| Journal or Publication Title: | Materials |
| Volume of the journal: | 15 |
| Issue Number: | 18 |
| Collation: | 14 Seiten |
| DOI: | 10.3390/ma15186388 |
| Corresponding Links: | |
| 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. |
| Uncontrolled Keywords: | cement dissolution, belite clinker C₂S, free energy surfaces, crystal facets and defects, molecular dynamics simulation, ReaxFF, metadynamics, atomistic activation energy |
| 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 13 Department of Civil and Environmental Engineering Sciences > Institute of Construction and Building Materials |
| Date Deposited: | 02 Aug 2024 12:43 |
| Last Modified: | 02 Aug 2024 12:43 |
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| Suche nach Titel in: | TUfind oder in Google |
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Dissolution of β-C₂S Cement Clinker: Part 1 Molecular Dynamics (MD) Approach for Different Crystal Facets. (deposited 10 Oct 2022 12:44)
- Dissolution of β-C₂S Cement Clinker: Part 1 Molecular Dynamics (MD) Approach for Different Crystal Facets. (deposited 02 Aug 2024 12:43) [Currently Displayed]
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