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

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 materia...

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Autores principales: Salah Uddin, Khondakar Mohammad, Izadifar, Mohammadreza, Ukrainczyk, Neven, Koenders, Eduardus, Middendorf, Bernhard
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8876661/
https://www.ncbi.nlm.nih.gov/pubmed/35207945
http://dx.doi.org/10.3390/ma15041404
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author Salah Uddin, Khondakar Mohammad
Izadifar, Mohammadreza
Ukrainczyk, Neven
Koenders, Eduardus
Middendorf, Bernhard
author_facet Salah Uddin, Khondakar Mohammad
Izadifar, Mohammadreza
Ukrainczyk, Neven
Koenders, Eduardus
Middendorf, Bernhard
author_sort Salah Uddin, Khondakar Mohammad
collection PubMed
description 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 (1 [Formula: see text] 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.
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spelling pubmed-88766612022-02-26 Dissolution of Portlandite in Pure Water: Part 1 Molecular Dynamics (MD) Approach Salah Uddin, Khondakar Mohammad Izadifar, Mohammadreza Ukrainczyk, Neven Koenders, Eduardus Middendorf, Bernhard Materials (Basel) Article 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 (1 [Formula: see text] 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. MDPI 2022-02-14 /pmc/articles/PMC8876661/ /pubmed/35207945 http://dx.doi.org/10.3390/ma15041404 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Salah Uddin, Khondakar Mohammad
Izadifar, Mohammadreza
Ukrainczyk, Neven
Koenders, Eduardus
Middendorf, Bernhard
Dissolution of Portlandite in Pure Water: Part 1 Molecular Dynamics (MD) Approach
title Dissolution of Portlandite in Pure Water: Part 1 Molecular Dynamics (MD) Approach
title_full Dissolution of Portlandite in Pure Water: Part 1 Molecular Dynamics (MD) Approach
title_fullStr Dissolution of Portlandite in Pure Water: Part 1 Molecular Dynamics (MD) Approach
title_full_unstemmed Dissolution of Portlandite in Pure Water: Part 1 Molecular Dynamics (MD) Approach
title_short Dissolution of Portlandite in Pure Water: Part 1 Molecular Dynamics (MD) Approach
title_sort dissolution of portlandite in pure water: part 1 molecular dynamics (md) approach
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8876661/
https://www.ncbi.nlm.nih.gov/pubmed/35207945
http://dx.doi.org/10.3390/ma15041404
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