Published July 15, 2020 | Version Pre-proof
Journal article Restricted

Yttrium complexation and hydration in chloride-rich hydrothermal fluids: A combined ab initio molecular dynamics and in situ X-ray absorption spectroscopy study

Authors/Creators

  • 1. School of Earth, Atmosphere and the Environment, Monash University, Clayton, VIC 3800, Australia
  • 2. CSIRO Mineral Resources, Kensington, WA 6151, Australia
  • 3. CNRS, Université Grenoble Alpes, Institut NEEL, F-38000 Grenoble, France
  • 4. Institute for Mineralogy, WWU Muenster, D-48149 Germany

Description

We present ab initio molecular dynamics (MD) simulations to calculate the nature of Y(III)-Cl complexes and the thermodynamic properties of these species at temperatures up to 500°C and pressures of 800 bar and 1000 bar. The MD results were complemented by in situ X-ray absorption spectroscopy (XAS) measurements conducted to 450°C and 800 bar.

Files

Restricted

The record is publicly accessible, but files are restricted. <a href="https://zenodo.org/account/settings/login?next=https://zenodo.org/records/5109517">Log in</a> to check if you have access.

Additional details

Funding

European Commission
REESources - REESources: experimental investigation of the role of fluids in the formation of rare metals ore deposits. 797145