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Dissolution of Portlandite in Pure Water: Part 1 Molecular Dynamics (MD) Approach

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. (Publisher's Version)
In: Materials, 15 (4), MDPI, e-ISSN 1996-1944,
DOI: 10.26083/tuprints-00021021,

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Item Type: Article
Origin: Secondary publication DeepGreen
Status: Publisher's Version
Title: Dissolution of Portlandite in Pure Water: Part 1 Molecular Dynamics (MD) Approach
Language: English

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.

Journal or Publication Title: Materials
Volume of the journal: 15
Issue Number: 4
Place of Publication: Darmstadt
Publisher: MDPI
Collation: 13 Seiten
Uncontrolled Keywords: cement hydration, dissolution of portlandite, free energy surfaces, surface properties, molecular dynamics simulation, reactive force field, metadynamics
Classification DDC: 500 Naturwissenschaften und Mathematik > 540 Chemie
600 Technik, Medizin, angewandte Wissenschaften > 620 Ingenieurwissenschaften
Divisions: 13 Department of Civil and Environmental Engineering Sciences > Institute of Construction and Building Materials
Date Deposited: 11 Apr 2022 11:20
Last Modified: 26 Oct 2022 05:55
DOI: 10.26083/tuprints-00021021
Corresponding Links:
URN: urn:nbn:de:tuda-tuprints-210215
Additional Information:

Part 2: urn:nbn:de:tuda-tuprints-210206

SWORD Depositor: Deep Green
URI: https://tuprints.ulb.tu-darmstadt.de/id/eprint/21021
PPN: 500764050
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