Salah Uddin, Khondakar Mohammad ; Izadifar, Mohammadreza ; Ukrainczyk, Neven ; Koenders, Eduardus ; Middendorf, Bernhard (2022)
Dissolution of Portlandite in Pure Water: Part 1 Molecular Dynamics (MD) Approach.
In: Materials, 15 (4)
doi: 10.3390/ma15041404
Article, Bibliographie
This is the latest version of this item.
Abstract
The current contribution proposes a multi-scale bridging modeling approach for the dissolution of crystals to connect the atomistic scale to the (sub-) micro-scale. This is demonstrated in the example of dissolution of portlandite, as a relatively simple benchmarking example for cementitious materials. Moreover, dissolution kinetics is also important for other industrial processes, e.g., acid gas absorption and pH control. In this work, the biased molecular dynamics (metadynamics) coupled with reactive force field is employed to calculate the reaction path as a free energy surface of calcium dissolution at 298 K in water from the different crystal facets of portlandite. It is also explained why the reactivity of the (010), (100), and (11¯0) crystal facet is higher compared to the (001) facet. In addition, the influence of neighboring Ca crystal sites arrangements on the atomistic dissolution rates is explained as necessary scenarios for the upscaling. The calculated rate constants of all atomistic reaction scenarios provided an input catalog ready to be used in an upscaling kinetic Monte Carlo (KMC) approach.
| 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 Portlandite in Pure Water: Part 1 Molecular Dynamics (MD) Approach |
| Language: | English |
| Date: | 2022 |
| Publisher: | MDPI |
| Journal or Publication Title: | Materials |
| Volume of the journal: | 15 |
| Issue Number: | 4 |
| Collation: | 13 Seiten |
| DOI: | 10.3390/ma15041404 |
| Corresponding Links: | |
| Abstract: | The current contribution proposes a multi-scale bridging modeling approach for the dissolution of crystals to connect the atomistic scale to the (sub-) micro-scale. This is demonstrated in the example of dissolution of portlandite, as a relatively simple benchmarking example for cementitious materials. Moreover, dissolution kinetics is also important for other industrial processes, e.g., acid gas absorption and pH control. In this work, the biased molecular dynamics (metadynamics) coupled with reactive force field is employed to calculate the reaction path as a free energy surface of calcium dissolution at 298 K in water from the different crystal facets of portlandite. It is also explained why the reactivity of the (010), (100), and (11¯0) crystal facet is higher compared to the (001) facet. In addition, the influence of neighboring Ca crystal sites arrangements on the atomistic dissolution rates is explained as necessary scenarios for the upscaling. The calculated rate constants of all atomistic reaction scenarios provided an input catalog ready to be used in an upscaling kinetic Monte Carlo (KMC) approach. |
| Uncontrolled Keywords: | cement hydration, dissolution of portlandite, free energy surfaces, surface properties, molecular dynamics simulation, reactive force field, metadynamics |
| Additional Information: | Part 2: urn:nbn:de:tuda-tuprints-210206 |
| Classification DDC: | 500 Science and mathematics > 540 Chemistry 600 Technology, medicine, applied sciences > 620 Engineering and machine engineering |
| 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 12:39 |
| Last Modified: | 02 Aug 2024 12:39 |
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| Suche nach Titel in: | TUfind oder in Google |
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Dissolution of Portlandite in Pure Water: Part 1 Molecular Dynamics (MD) Approach. (deposited 11 Apr 2022 11:20)
- Dissolution of Portlandite in Pure Water: Part 1 Molecular Dynamics (MD) Approach. (deposited 02 Aug 2024 12:39) [Currently Displayed]
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