About this Abstract |
Meeting |
MS&T23: Materials Science & Technology
|
Symposium
|
Synthesis, Characterization, Modeling and Applications of Functional Porous Materials
|
Presentation Title |
Density Functional Theory Studies of the Carbonation of Portlandite and Brucite |
Author(s) |
Eric Cockayne |
On-Site Speaker (Planned) |
Eric Cockayne |
Abstract Scope |
Due to its large industrial production of concrete and its porous nature, increasing focus has been placed on the potential for portlandite (Ca(OH)2)-based concrete and its brucite analog Mg(OH)2 to act as carbon dioxide sinks via carbonation into their respective carbonates. The rate of carbonation and its dependence on surface structure, porosity, temperature and presence of water are being intensely studied. To further complicate things, water facilitates the formation of additional hydrated and hydrated hydroxide phases of both calcium carbonate and magnesium carbonate. Here, we use density functional theory calculations at various levels of approximation up the meta-GGA level with nonlocal dispersion corrections to study the various phases of interest. We compare structures with experimental data and calculate which phases are stable in equilibrium. Phonon frequencies are calculated and compared with experiment when available. |