Carbon dioxide, bicarbonate and carbonate ions in aqueous solutions under deep Earth conditions
Dettori, Riccardo
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2020-01-01
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 CO(2)vs. HCO(3)(-)vs. CO32-.File | Dimensione | Formato | |
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DeepEarthCarbonates.pdf Open Access dal 22/05/2021
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c9cp06904f.pdf Solo gestori archivio
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