The fate of carbon dioxide in water-rich fluids at extreme conditions
Investigating the fate of dissolved carbon dioxide under extreme conditions is critical to understanding the deep carbon cycle in the Earth, a process that ultimately influences global climate change. We used first-principles molecular dynamics simulations to study carbonates and carbon dioxide diss...
Main Authors: | , |
---|---|
Format: | Text |
Language: | unknown |
Published: |
arXiv
2016
|
Subjects: | |
Online Access: | https://dx.doi.org/10.48550/arxiv.1608.07861 https://arxiv.org/abs/1608.07861 |
id |
ftdatacite:10.48550/arxiv.1608.07861 |
---|---|
record_format |
openpolar |
spelling |
ftdatacite:10.48550/arxiv.1608.07861 2023-05-15T15:52:46+02:00 The fate of carbon dioxide in water-rich fluids at extreme conditions Pan, Ding Galli, Giulia 2016 https://dx.doi.org/10.48550/arxiv.1608.07861 https://arxiv.org/abs/1608.07861 unknown arXiv https://dx.doi.org/10.1126/sciadv.1601278 arXiv.org perpetual, non-exclusive license http://arxiv.org/licenses/nonexclusive-distrib/1.0/ Chemical Physics physics.chem-ph FOS Physical sciences article-journal Article ScholarlyArticle Text 2016 ftdatacite https://doi.org/10.48550/arxiv.1608.07861 https://doi.org/10.1126/sciadv.1601278 2022-04-01T11:15:15Z Investigating the fate of dissolved carbon dioxide under extreme conditions is critical to understanding the deep carbon cycle in the Earth, a process that ultimately influences global climate change. We used first-principles molecular dynamics simulations to study carbonates and carbon dioxide dissolved in water at pressures (P) and temperatures (T) approximating the conditions of the Earth's upper mantle. Contrary to popular geochemical models assuming that molecular CO$_2$(aq) is the major carbon species present in water under deep earth conditions, we found that at 11 GPa and 1000 K carbon exists almost entirely in the forms of solvated carbonate (CO$_3^{2-}$) and bicarbonate (HCO$_3^-$) ions, and that even carbonic acid (H$_2$CO$_3$(aq)) is more abundant than CO$_2$(aq). Furthermore, our simulations revealed that ion pairing between Na$^+$ and CO$_3^{2-}$/HCO$_3^-$ is greatly affected by P-T conditions, decreasing with increasing pressure at 800$\sim$1000 K. Our results suggest that in the Earth's upper mantle, water-rich geo-fluids transport a majority of carbon in the form of rapidly interconverting CO$_3^{2-}$ and HCO$_3^-$ ions, not solvated CO$_2$(aq) molecules. : 25 pages, 4 figures Text Carbonic acid DataCite Metadata Store (German National Library of Science and Technology) |
institution |
Open Polar |
collection |
DataCite Metadata Store (German National Library of Science and Technology) |
op_collection_id |
ftdatacite |
language |
unknown |
topic |
Chemical Physics physics.chem-ph FOS Physical sciences |
spellingShingle |
Chemical Physics physics.chem-ph FOS Physical sciences Pan, Ding Galli, Giulia The fate of carbon dioxide in water-rich fluids at extreme conditions |
topic_facet |
Chemical Physics physics.chem-ph FOS Physical sciences |
description |
Investigating the fate of dissolved carbon dioxide under extreme conditions is critical to understanding the deep carbon cycle in the Earth, a process that ultimately influences global climate change. We used first-principles molecular dynamics simulations to study carbonates and carbon dioxide dissolved in water at pressures (P) and temperatures (T) approximating the conditions of the Earth's upper mantle. Contrary to popular geochemical models assuming that molecular CO$_2$(aq) is the major carbon species present in water under deep earth conditions, we found that at 11 GPa and 1000 K carbon exists almost entirely in the forms of solvated carbonate (CO$_3^{2-}$) and bicarbonate (HCO$_3^-$) ions, and that even carbonic acid (H$_2$CO$_3$(aq)) is more abundant than CO$_2$(aq). Furthermore, our simulations revealed that ion pairing between Na$^+$ and CO$_3^{2-}$/HCO$_3^-$ is greatly affected by P-T conditions, decreasing with increasing pressure at 800$\sim$1000 K. Our results suggest that in the Earth's upper mantle, water-rich geo-fluids transport a majority of carbon in the form of rapidly interconverting CO$_3^{2-}$ and HCO$_3^-$ ions, not solvated CO$_2$(aq) molecules. : 25 pages, 4 figures |
format |
Text |
author |
Pan, Ding Galli, Giulia |
author_facet |
Pan, Ding Galli, Giulia |
author_sort |
Pan, Ding |
title |
The fate of carbon dioxide in water-rich fluids at extreme conditions |
title_short |
The fate of carbon dioxide in water-rich fluids at extreme conditions |
title_full |
The fate of carbon dioxide in water-rich fluids at extreme conditions |
title_fullStr |
The fate of carbon dioxide in water-rich fluids at extreme conditions |
title_full_unstemmed |
The fate of carbon dioxide in water-rich fluids at extreme conditions |
title_sort |
fate of carbon dioxide in water-rich fluids at extreme conditions |
publisher |
arXiv |
publishDate |
2016 |
url |
https://dx.doi.org/10.48550/arxiv.1608.07861 https://arxiv.org/abs/1608.07861 |
genre |
Carbonic acid |
genre_facet |
Carbonic acid |
op_relation |
https://dx.doi.org/10.1126/sciadv.1601278 |
op_rights |
arXiv.org perpetual, non-exclusive license http://arxiv.org/licenses/nonexclusive-distrib/1.0/ |
op_doi |
https://doi.org/10.48550/arxiv.1608.07861 https://doi.org/10.1126/sciadv.1601278 |
_version_ |
1766387861720924160 |