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Updated: Dec 27, 2025

Dynamic Pore-scale Reservoir-condition Imaging of Reaction in Carbonates Using Synchrotron Fast Tomography
Published on: February 21, 2017
Carbon dioxide, bicarbonate and carbonate ions in aqueous solutions under deep Earth conditions
Riccardo Dettori1, Davide Donadio
1Department of Chemistry, University of California Davis, One Shields Avenue, Davis, California 95616, USA. rdettori@ucdavis.edu ddonadio@ucdavis.edu.
Abstract:
We investigate the effect of pressure, temperature and acidity on the composition of water-rich carbon-bearing fluids under thermodynamic conditions that correspond to the Earth's deep crust and upper mantle. Our first-principles molecular dynamics simulations provide mechanistic insight into the hydration shell of carbon dioxide, bicarbonate and carbonate ions, and into the pathways of the acid/base reactions that convert these carbon species into one another in aqueous solutions. At temperatures of 1000 K and higher, our simulations can sample the chemical equilibrium of these acid/base reactions, thus allowing us to estimate the chemical composition of diluted carbon dioxide and (bi)carbonate ions as a function of acidity and thermodynamic conditions. We find that, especially at the highest temperature, the acidity of the solution is essential to determine the stability domain of CO2vs. HCO3-vs. CO32-.
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