by Ding Pan, and Giulia Galli

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by Ding Pan, and Giulia Galli The fate of carbon dioxide in water-rich fluids under extreme conditions by Ding Pan, and Giulia Galli Science Volume 2(10):e1601278 October 12, 2016 Copyright © 2016, The Authors

Fig. 1 High-pressure and high-temperature conditions reached in experiments on dissolved carbon in supercritical water, together with the conditions simulated in the present work: Frantz (10), Caciagli and Manning (30), Martinez et al. (19), Facq et al. (31, 36), and Schmidt (11). High-pressure and high-temperature conditions reached in experiments on dissolved carbon in supercritical water, together with the conditions simulated in the present work: Frantz (10), Caciagli and Manning (30), Martinez et al. (19), Facq et al. (31, 36), and Schmidt (11). The melting curve of ice is from the study by Datchi et al. (51). The shaded area shows the P-T conditions of the upper mantle (7). Ding Pan, and Giulia Galli Sci Adv 2016;2:e1601278 Copyright © 2016, The Authors

Fig. 2 Mole percents of CO2 (orange), (red), (black), and H2CO3 (blue) as functions of simulation time in first-principles MD simulations. Mole percents of CO2 (orange), (red), (black), and H2CO3 (blue) as functions of simulation time in first-principles MD simulations. (A) Na2CO3 solution [0.9 m (molality)] at 0.2 GPa and 823 K. (B) Na2CO3 solution (0.9 m) at 11 GPa and 1000 K. (C) CO2 solution (0.9 m) at 11 GPa and 1000 K. Calculations carried out with two xc functionals: PBE (22) and PBE0 (23) are compared. Ding Pan, and Giulia Galli Sci Adv 2016;2:e1601278 Copyright © 2016, The Authors

Fig. 3 The solvation structures of carbon species and ion pairing distances in the 0.9 m Na2CO3 solutions. The solvation structures of carbon species and ion pairing distances in the 0.9 m Na2CO3 solutions. (A) RDFs of carbon atoms (C) versus oxygen atoms of water (Ow). (B) Probability distributions of the distances between carbon atoms and sodium ions. The MD simulations on the 0.9 m Na2CO3 solutions were conducted at 0.2 GPa, 823 K and 11 GPa, 1000 K. Two xc functionals were compared: PBE and PBE0. Ding Pan, and Giulia Galli Sci Adv 2016;2:e1601278 Copyright © 2016, The Authors

Fig. 4 Probability distributions of positions of protons hopping between and H2O in the Na2CO3 solution at 11 GPa and 1000 K. Probability distributions of positions of protons hopping between and H2O in the Na2CO3 solution at 11 GPa and 1000 K. The unit is Å−2. The reaction coordinate RO−O is the distance between the two neighboring oxygen atoms, Oc and Ow, in carbonate ions and water molecules, respectively, and δ is the proton displacement ROc−H − RH−Ow. Two xc functionals were compared: PBE and PBE0. Ding Pan, and Giulia Galli Sci Adv 2016;2:e1601278 Copyright © 2016, The Authors