ArticleMaterials (Basel, Switzerland)2022
Dissolution of Portlandite in Pure Water: Part 1 Molecular Dynamics (MD) Approach.
Article in Materials (Basel, Switzerland), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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12 citing papers in PubMed.
- Effects of Relative Humidity on Dissolution and Carbonation Potential of Portlandite.Langmuir : the ACS journal of surfaces and colloids · 2026Article
- Atomic-Scale Insights into Surface Reconstruction and Dissolution of Hematite: The Formation of Water Cages and Protonation Effects.Molecules (Basel, Switzerland) · 2026Article
- Molecular mechanisms of CONature communications · 2025Article
- Atomistic Insights into Silicate Dissolution of Metakaolinite under Alkaline Conditions:Langmuir : the ACS journal of surfaces and colloids · 2024Article
- Molecular insight into the initial hydration of tricalcium aluminate.Nature communications · 2024Article
- Coarse-Grained Monte Carlo Simulations with Octree Cells for Geopolymer Nucleation at Different pH Values.Materials (Basel, Switzerland) · 2023Article
- Interaction of Nitrite Ions with Hydrated Portlandite Surfaces: Atomistic Computer Simulation Study.Materials (Basel, Switzerland) · 2023Article
- Silicate Dissolution Mechanism from Metakaolinite Using Density Functional Theory.Nanomaterials (Basel, Switzerland) · 2023Article
- 3D Off-Lattice Coarse-Grained Monte Carlo Simulations for Nucleation of Alkaline Aluminosilicate Gels.Materials (Basel, Switzerland) · 2023Article
- Dissolution of β-CMaterials (Basel, Switzerland) · 2022Article
- Dissolution of β-CMaterials (Basel, Switzerland) · 2022Article
- Dissolution of Portlandite in Pure Water: Part 2 Atomistic Kinetic Monte Carlo (KMC) Approach.Materials (Basel, Switzerland) · 2022Article
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5 authors.
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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.
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