The properties of carbon dissolved in water at extreme conditions are of great importance to the carbon cycle in the deep Earth, which substantially influences the carbon budget near the Earth's surface, and in turn has great impact on global climate change. We present first-principles simulations showing that, contrary to the assumption of many geochemical models, carbon dissolved in water-rich fluid at the bottom of the Earth’s upper mantle is not in the form of CO<sub>2</sub>(aq) but rather in the form of carbonate and bicarbonate ions, see D. Pan and G. Galli, Sci. Adv. 2, e1601278 (2016). We also calculated  Raman spectra of (bi)carbonate aqueous solutions at supercritical conditions, and obtained the Raman scattering cross sections of carbon species at high pressures and high temperatures from first principles.<br/>We will discuss the application of our results to interpret experimental Raman spectra.

Fate of dissolved carbon dioxide in water under extreme conditions

253rd National Meeting (2017)

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