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

Ding Pan () and Giulia Galli
Additional contact information
Ding Pan: Hong Kong University of Science and Technology
Giulia Galli: Pritzker School of Molecular Engineering, The University of Chicago

Nature Communications, 2020, vol. 11, issue 1, 1-6

Abstract: Abstract The determination of the speciation of ions and molecules in supercritical aqueous fluids under pressure is critical to understanding their mass transport in the Earth’s interior. Unfortunately, there is no experimental technique yet available to directly characterize species dissolved in water at extreme conditions. Here we present a strategy, based on first-principles simulations, to determine ratios of Raman scattering cross-sections of aqueous species under extreme conditions, thus providing a key quantity that can be used, in conjunction with Raman measurements, to predict chemical speciation in aqueous fluids. Due to the importance of the Earth’s carbon cycle, we focus on carbonate and bicarbonate ions. Our calculations up to 11 GPa and 1000 K indicate a higher concentration of bicarbonates in water than previously considered at conditions relevant to the Earth’s upper mantle, with important implications for the transport of carbon in aqueous fluids in the Earth’s interior.

Date: 2020
References: Add references at CitEc
Citations:

Downloads: (external link)
https://www.nature.com/articles/s41467-019-14248-1 Abstract (text/html)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:11:y:2020:i:1:d:10.1038_s41467-019-14248-1

Ordering information: This journal article can be ordered from
https://www.nature.com/ncomms/

DOI: 10.1038/s41467-019-14248-1

Access Statistics for this article

Nature Communications is currently edited by Nathalie Le Bot, Enda Bergin and Fiona Gillespie

More articles in Nature Communications from Nature
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().