Tight Binding Simulation of the MgO and Mg(OH)₂ Hydration and Carbonation Processes.

ABSTRACT: Magnesium, the lightest engineering metal, has MgO and Mg(OH)₂ as its common corrosion products, which can also be used for CO₂ storage due to their chemical reactivity. In this study, we developed a DFTB model with monopole, dipole, and quadrupole electrostatics for magnesium compounds containing oxygen, hydrogen, and carbon and applied it in both static and molecular dynamics (DFTB-MD) calculations of the MgO and Mg(OH)₂ hydration and carbonation processes. With our new model, the Electron Localization Function (ELF) and Charge Density Difference (CDD) were computed as part of the electronic structure analysis, providing insights into the electronic mechanism of MgO and Mg(OH)₂ hydration and carbonation processes. The geometry for the brucite-w

SUBMITTER: Yu J 

PROVIDER: S-EPMC11875438 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature