Nature Communications (Jan 2020)

A first principles method to determine speciation of carbonates in supercritical water

  • Ding Pan,
  • Giulia Galli

DOI
https://doi.org/10.1038/s41467-019-14248-1
Journal volume & issue
Vol. 11, no. 1
pp. 1 – 6

Abstract

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The determination of the speciation of ions and molecules in supercritical aqueous fluids under pressure is key to understanding their mass transport in the Earth’s interior. Here the authors present a strategy based on ab-initio molecular dynamics to determine the speciation of carbonates in aqueous fluids.