Bulletin of the American Physical Society
APS March Meeting 2024
Monday–Friday, March 4–8, 2024; Minneapolis & Virtual
Session K20: Matter at Extreme Conditions: Material Response and Phase Transitions
3:00 PM–5:48 PM,
Tuesday, March 5, 2024
Room: M101ABC
Sponsoring
Units:
GCCM DCOMP DMP
Chair: Seokbin Lim, New Mexico Institute of Mining and Technology
Abstract: K20.00011 : Speciation of carbonates in water under pressure: the effect of counterions*
5:00 PM–5:12 PM
Presenter:
Lien Le
(University of Chicago)
Authors:
Lien Le
(University of Chicago)
Giulia Galli
(University of Chicago)
water under pressure, as a function of the counterions present in the solution. Experimentally,
it is challenging to characterize the properties of species dissolved in aqueous solutions at
extreme conditions. Here, we adopt a first-principle computational approach, and we study the
speciation of carbonates in the presence of platinum using ab initio molecular dynamics and
the Qbox code (http://qboxcode.org/). We predict the structural and vibrational properties of
carbonates in in the presence of cations (K+, Na+, Ca2+, and Pt2+) and we compare our results
with limited experimental data and with geochemical models. Our study gives insights into the
speciation of platinum in aqueous carbonates which are critical to the understanding of
platinum deposits and ore formation.
*This work is funded by DOE/BES Award #DOE FOA-0002483 PRE-0000026537
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