Izadifar, Mohammadreza ; Ukrainczyk, Neven ; Salah Uddin, Khondakar Mohammad ; Middendorf, Bernhard ; Koenders, Eduardus (2022)
Dissolution of Portlandite in Pure Water: Part 2 Atomistic Kinetic Monte Carlo (KMC) Approach.
In: Materials, 15 (4)
doi: 10.3390/ma15041442
Article, Bibliographie
This is the latest version of this item.
Abstract
Portlandite, as a most soluble cement hydration reaction product, affects mechanical and durability properties of cementitious materials. In the present work, an atomistic kinetic Monte Carlo (KMC) upscaling approach is implemented in MATLAB code in order to investigate the dissolution time and morphology changes of a hexagonal platelet portlandite crystal. First, the atomistic rate constants of individual Ca dissolution events are computed by a transition state theory equation based on inputs of the computed activation energies (ΔG*) obtained through the metadynamics computational method (Part 1 of paper). Four different facets (100 or 1¯00 , 010 or 01¯0, 1¯10 or 11¯0, and 001 or 001¯) are considered, resulting in a total of 16 different atomistic event scenarios. Results of the upscaled KMC simulations demonstrate that dissolution process initially takes place from edges, sides, and facets of 010 or 01¯0 of the crystal morphology. The steady-state dissolution rate for the most reactive facets (010 or 01¯0) was computed to be 1.0443 mol/(s cm²); however, 0.0032 mol/(s cm²) for 1¯10 or 11¯0, 2.672 × 10⁻⁷ mol/(s cm²) for 001 or 001¯, and 0.31 × 10⁻¹⁶ mol/(s cm²) for 100 or 1¯00 were represented in a decreasing order for less reactive facets. Obtained upscaled dissolution rates between each facet resulted in a huge (16 orders of magnitude) difference, reflecting the importance of crystallographic orientation of the exposed facets.
| Item Type: | Article |
|---|---|
| Erschienen: | 2022 |
| Creators: | Izadifar, Mohammadreza ; Ukrainczyk, Neven ; Salah Uddin, Khondakar Mohammad ; Middendorf, Bernhard ; Koenders, Eduardus |
| Type of entry: | Bibliographie |
| Title: | Dissolution of Portlandite in Pure Water: Part 2 Atomistic Kinetic Monte Carlo (KMC) Approach |
| Language: | English |
| Date: | 2022 |
| Publisher: | MDPI |
| Journal or Publication Title: | Materials |
| Volume of the journal: | 15 |
| Issue Number: | 4 |
| Collation: | 17 Seiten |
| DOI: | 10.3390/ma15041442 |
| Corresponding Links: | |
| Abstract: | Portlandite, as a most soluble cement hydration reaction product, affects mechanical and durability properties of cementitious materials. In the present work, an atomistic kinetic Monte Carlo (KMC) upscaling approach is implemented in MATLAB code in order to investigate the dissolution time and morphology changes of a hexagonal platelet portlandite crystal. First, the atomistic rate constants of individual Ca dissolution events are computed by a transition state theory equation based on inputs of the computed activation energies (ΔG*) obtained through the metadynamics computational method (Part 1 of paper). Four different facets (100 or 1¯00 , 010 or 01¯0, 1¯10 or 11¯0, and 001 or 001¯) are considered, resulting in a total of 16 different atomistic event scenarios. Results of the upscaled KMC simulations demonstrate that dissolution process initially takes place from edges, sides, and facets of 010 or 01¯0 of the crystal morphology. The steady-state dissolution rate for the most reactive facets (010 or 01¯0) was computed to be 1.0443 mol/(s cm²); however, 0.0032 mol/(s cm²) for 1¯10 or 11¯0, 2.672 × 10⁻⁷ mol/(s cm²) for 001 or 001¯, and 0.31 × 10⁻¹⁶ mol/(s cm²) for 100 or 1¯00 were represented in a decreasing order for less reactive facets. Obtained upscaled dissolution rates between each facet resulted in a huge (16 orders of magnitude) difference, reflecting the importance of crystallographic orientation of the exposed facets. |
| Uncontrolled Keywords: | portlandite, calcium hydroxide, atomistic kinetic Monte Carlo, upscaling approach, dissolution rate |
| Additional Information: | Part 1: urn:nbn:de:tuda-tuprints-210215 |
| 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 13 Department of Civil and Environmental Engineering Sciences > Institute of Construction and Building Materials |
| Date Deposited: | 02 Aug 2024 12:39 |
| Last Modified: | 02 Aug 2024 12:39 |
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Dissolution of Portlandite in Pure Water: Part 2 Atomistic Kinetic Monte Carlo (KMC) Approach. (deposited 11 Apr 2022 11:19)
- Dissolution of Portlandite in Pure Water: Part 2 Atomistic Kinetic Monte Carlo (KMC) Approach. (deposited 02 Aug 2024 12:39) [Currently Displayed]
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