Table 1 Carbon species in the 0.9 m Na2CO3 and 0.9 m CO2 solutions in first-principles MD simulations.

The concentrations are shown as mole percents of the total dissolved carbon. The mole percents of Embedded Image and Embedded Image include those of ion pairs formed by them, respectively. The experimental results (Expt.) are from the Raman data in the study by Frantz (10) (see text). N/A, not applicable.

SolutionP (GPa)T (K)MethodCarbon species (%)
CO2Embedded ImageEmbedded ImageH2CO3
Na2CO30.2823PBE0.616.782.40.1
PBE00.226.872.90.1
Expt.N/A3268N/A
111000PBE0.140.857.91.2
PBE00.151.847.50.6
CO2111000PBE0.68.279.811.4
PBE00.01.775.023.3