Effects of Relative Humidity on Dissolution and Carbonation Potential of Portlandite
Naohiko Saeki, Ippei Maruyama, Tulio Honorio
TL;DR
This study explores how humidity affects the dissolution of portlandite and its carbonation potential, using simulations and experiments to understand the process better.
Contribution
The study introduces a novel simulation approach combining GCMC-MD and metadynamics to analyze portlandite dissolution and carbonation under varying humidity.
Findings
Calcium dissolution from portlandite is likely to be trapped as inner-sphere adsorbed atoms.
Activation energies for surface detachment and diffusion were calculated.
Humidity affects the thermodynamic stability of surface sites, with a threshold at 40% RH.
Abstract
The carbonation process of cementitious materials is gaining attention as a way to mitigate anthropogenic CO2 emissions. Because the reactions occur as interfacial dissolution and precipitation within thin adsorbed water film on the substrate, understanding water adsorption and its influence on carbonation reactivity is essential. In this study, the water adsorption isotherms on portlandite surface were simulated by hybrid Grand Canonical Monte Carlo (GCMC)–Molecular Dynamics (MD) simulations and compared with the experiment. With the simulated water film under various relative humidity (RH), biased MD simulations were performed using a well-tempered metadynamics scheme to investigate how calcium dissolved from the portlandite surface. The results revealed that the dissolved Ca was likely to be trapped parallel to the substrate surface as inner-sphere adsorbed (adatom). The activation…
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Taxonomy
TopicsCO2 Sequestration and Geologic Interactions · Concrete and Cement Materials Research · Calcium Carbonate Crystallization and Inhibition