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, 2022, 15 (4)
doi: 10.26083/tuprints-00021021
Artikel, Zweitveröffentlichung, Verlagsversion
Kurzbeschreibung (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.
| 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 Portlandite in Pure Water: Part 1 Molecular Dynamics (MD) Approach |
| Sprache: | Englisch |
| Publikationsjahr: | 2022 |
| Publikationsdatum der Erstveröffentlichung: | 2022 |
| Verlag: | MDPI |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Materials |
| Jahrgang/Volume einer Zeitschrift: | 15 |
| (Heft-)Nummer: | 4 |
| Kollation: | 13 Seiten |
| DOI: | 10.26083/tuprints-00021021 |
| URL / URN: | https://tuprints.ulb.tu-darmstadt.de/21021 |
| Zugehörige Links: | |
| Herkunft: | Zweitveröffentlichung DeepGreen |
| Kurzbeschreibung (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. |
| Freie Schlagworte: | cement hydration, dissolution of portlandite, free energy surfaces, surface properties, molecular dynamics simulation, reactive force field, metadynamics |
| Status: | Verlagsversion |
| URN: | urn:nbn:de:tuda-tuprints-210215 |
| Zusätzliche Informationen: | Part 2: urn:nbn:de:tuda-tuprints-210206 |
| Sachgruppe der Dewey Dezimalklassifikatin (DDC): | 500 Naturwissenschaften und Mathematik > 540 Chemie 600 Technik, Medizin, angewandte Wissenschaften > 620 Ingenieurwissenschaften und Maschinenbau |
| Fachbereich(e)/-gebiet(e): | 13 Fachbereich Bau- und Umweltingenieurwissenschaften 13 Fachbereich Bau- und Umweltingenieurwissenschaften > Institut für Werkstoffe im Bauwesen |
| Hinterlegungsdatum: | 11 Apr 2022 11:20 |
| Letzte Änderung: | 12 Apr 2022 06:49 |
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