Carbonation reactions involving water-bearing supercritical CO2 fluids (WBSF) are receiving increasing attention due to their relevance to geological CO2 capture and storage (CCS). The studies published to date have highlighted the strong dependence of the extent and rate of reaction on the water content of the WBSF. Therefore, a detailed understanding of the WBSF-mineral interface as a function of water content is critical to elucidating the mechanisms of carbonation reactions in conditions relevant to CCS. A suite of computational techniques including static electronic structure calculations, ab initio molecular dynamics (MD) simulations, and classical MD simulations were employed to (1) determine the nature and energetics of CO2 and H2O bonding at the surface of a number of orthosilicate minerals (M2SiO4, M=Ca, Mg, Fe, Mn, etc) as a function of surface coverage; and (2) evaluate the partition of water between the WBSF and the mineral surface as a function of water content.

Computer simulations of scCO<sub>2</sub>/H<sub>2</sub>O-orthosilicate interfaces

245th National Meeting (2013)

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Computer simulations of scCO2/H2O-orthosilicate interfaces

Computer simulations of scCO₂/H₂O-orthosilicate interfaces