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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Autores principales:	Ding Pan, Giulia Galli
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/912963f7224640c9848a879d5829bb38
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spelling	oai:doaj.org-article:912963f7224640c9848a879d5829bb382021-12-02T14:40:29ZA first principles method to determine speciation of carbonates in supercritical water10.1038/s41467-019-14248-12041-1723https://doaj.org/article/912963f7224640c9848a879d5829bb382020-01-01T00:00:00Zhttps://doi.org/10.1038/s41467-019-14248-1https://doaj.org/toc/2041-1723The 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.Ding PanGiulia GalliNature PortfolioarticleScienceQENNature Communications, Vol 11, Iss 1, Pp 1-6 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Ding Pan Giulia Galli A first principles method to determine speciation of carbonates in supercritical water
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.
format	article
author	Ding Pan Giulia Galli
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 Portfolio
publishDate	2020
url	https://doaj.org/article/912963f7224640c9848a879d5829bb38
work_keys_str_mv	AT dingpan afirstprinciplesmethodtodeterminespeciationofcarbonatesinsupercriticalwater AT giuliagalli afirstprinciplesmethodtodeterminespeciationofcarbonatesinsupercriticalwater AT dingpan firstprinciplesmethodtodeterminespeciationofcarbonatesinsupercriticalwater AT giuliagalli firstprinciplesmethodtodeterminespeciationofcarbonatesinsupercriticalwater
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A first principles method to determine speciation of carbonates in supercritical water

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