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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.
In: Materials, 2022, 15 (4)
doi: 10.26083/tuprints-00021021
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Item Type: Article
Type of entry: Secondary publication
Title: Dissolution of Portlandite in Pure Water: Part 1 Molecular Dynamics (MD) Approach
Language: English
Date: 11 April 2022
Place of Publication: Darmstadt
Year of primary publication: 2022
Publisher: MDPI
Journal or Publication Title: Materials
Volume of the journal: 15
Issue Number: 4
Collation: 13 Seiten
DOI: 10.26083/tuprints-00021021
Corresponding Links:
Origin: Secondary publication DeepGreen
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
Status: Publisher's Version
URN: urn:nbn:de:tuda-tuprints-210215
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 > Institute of Construction and Building Materials
Date Deposited: 11 Apr 2022 11:20
Last Modified: 14 Nov 2023 19:04
SWORD Depositor: Deep Green
URI: https://tuprints.ulb.tu-darmstadt.de/id/eprint/21021
PPN: 500764050
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