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

Data sets


Visual Molecular Dynamics W. Humphrey, A. Dalke, and K. Schulten

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.