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

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 aqueou...

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Main Authors:	Ding Pan, Giulia Galli
Format:	Article
Language:	English
Published:	Nature Publishing Group 2020-01-01
Series:	Nature Communications
Online Access:	https://doi.org/10.1038/s41467-019-14248-1

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spelling	doaj-912963f7224640c9848a879d5829bb382021-05-11T08:42:46ZengNature Publishing GroupNature Communications2041-17232020-01-011111610.1038/s41467-019-14248-1A first principles method to determine speciation of carbonates in supercritical waterDing Pan0Giulia Galli1Department of Physics and Department of Chemistry, Hong Kong University of Science and TechnologyPritzker School of Molecular Engineering, The University of ChicagoThe 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.https://doi.org/10.1038/s41467-019-14248-1
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Ding Pan Giulia Galli
spellingShingle	Ding Pan Giulia Galli A first principles method to determine speciation of carbonates in supercritical water Nature Communications
author_facet	Ding Pan Giulia Galli
author_sort	Ding Pan
title	A first principles method to determine speciation of carbonates in supercritical water
title_short	A first principles method to determine speciation of carbonates in supercritical water
title_full	A first principles method to determine speciation of carbonates in supercritical water
title_fullStr	A first principles method to determine speciation of carbonates in supercritical water
title_full_unstemmed	A first principles method to determine speciation of carbonates in supercritical water
title_sort	first principles method to determine speciation of carbonates in supercritical water
publisher	Nature Publishing Group
series	Nature Communications
issn	2041-1723
publishDate	2020-01-01
description	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.
url	https://doi.org/10.1038/s41467-019-14248-1
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A first principles method to determine speciation of carbonates in supercritical water

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