Yttrium  speciation in subduction-zone fluids  from ab initio molecular dynamics simulations

Stefanski, Johannes; Jahn, Sandro

doi:https://doi.org/10.5194/se-11-767-2020

Articles | Volume 11, issue 3

https://doi.org/10.5194/se-11-767-2020

© Author(s) 2020. This work is distributed under
the Creative Commons Attribution 4.0 License.

Special issue:

Exploring new frontiers in fluids processes in subduction...

https://doi.org/10.5194/se-11-767-2020

© Author(s) 2020. This work is distributed under
the Creative Commons Attribution 4.0 License.

Articles | Volume 11, issue 3

Research article

|

05 May 2020

Research article |

| 05 May 2020

Yttrium speciation in subduction-zone fluids from ab initio molecular dynamics simulations

Johannes Stefanski and Sandro Jahn

Download

Final revised paper (published on 05 May 2020)
Supplement to the final revised paper
Preprint (discussion started on 10 Jan 2020)
Supplement to the preprint

Interactive discussion

Status: closed

AC: Author comment | RC: Referee comment | SC: Short comment | EC: Editor comment

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- Supplement

RC1: 'Aqueous Y complexes at high T and P', Anonymous Referee #1, 31 Jan 2020
- AC1: 'Response to comments of referee #1', Sandro Jahn, 20 Mar 2020
RC2: 'Review of “Yttrium speciation in subduction zone fluids from ab initio molecular dynamics simulations” by Johannes Stefanski and Sandro Jahn', Yuan Mei, 07 Feb 2020
- AC2: 'Response to comments of referee #2', Sandro Jahn, 20 Mar 2020

Peer-review completion

AR: Author's response | RR: Referee report | ED: Editor decision

AR by Sandro Jahn on behalf of the Authors (20 Mar 2020) Author's response Manuscript

ED: Publish as is (23 Mar 2020) by Simone Tumiati

ED: Publish as is (23 Mar 2020) by Federico Rossetti (Executive editor)

AR by Sandro Jahn on behalf of the Authors (27 Mar 2020) Manuscript

Short summary

The capacity of aqueous fluids to mobilize rare Earth elements is closely related to their molecular structure. In this study, first-principle molecular dynamics simulations are used to investigate the complex formation of yttrium with chloride and fluoride under subduction-zone conditions. The simulations predict that yttrium–fluoride complexes are more stable than their yttrium–chloride counterparts but likely less abundant due to the very low fluoride ion concentration in natural systems.