Of the anthropogenic carbon dioxide emitted since the industrial period, oceans have absorbed more than 30%. Ocean Acidification (OA) is the dissolution of CO2 in ocean water and how other molecules in the ocean are affected by this process. OA will have catastrophic effects on the fragile, complex ecosystems of our global oceans. Using density functional theory (DFT), this dissolution has been computationally modeled. The explicit solvation energies of CO2, HCO3-, CO32-, and H2CO3 were found to simulate their behavior in bulk water and calculate carbonic acid’s enthalpy of formation. The transition states between fully optimized CO2 and H2CO3 and thus the rates of these reactions at different temperatures were then found. The structure of each solvated molecule with the converged water model was optimized using the M062X functional and the 6-311+G* basis set. Vibrational corrections were calculated for each solvated molecule to calculate enthalpies of solvation. Once these values are calculated accurately, the model chemistry will be validated and may be used to simulate other oceano-chemical reactions, as well as being used to predict how CO2 dissolves in more complex systems, such as high/low pressure or contaminated water.

Determining optimal quantum chemical methods to accurately model CO2 dissolution in water

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.