Hydration of Sr(2+) in hydrothermal solutions from ab initio molecular dynamics

DJ Harris*, JP Brodholt, DM Sherman

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)

Abstract

Ab initio molecular dynamics calculations have been used to study the dynamical properties of the strontium hydration shell as a function of temperature. At 25 degreesC, we obtained Sr-O bond lengths of 2.6 Angstrom and a coordination number of 7.5. These are in good agreement with available experimental data. Increasing the temperature to 350 degreesC led to a decrease in the coordination number to 6.7 and a contraction of the first shell by about 0.1 Angstrom. This is in agreement with the data which predict octahedral coordination of Sr in water at high temperatures. Our calculated Debye-Waller factors also agree well with the experimental values. At higher temperatures (600 degreesC), we predict that the Sr ion remains in 6-fold coordination.

Original languageEnglish
Pages (from-to)9056-9058
Number of pages3
JournalJournal of Physical Chemistry B
Volume107
Issue number34
DOIs
Publication statusPublished - 28 Aug 2003

Keywords

  • X-RAY-DIFFRACTION
  • LIQUID-PHASE
  • WATER
  • SIMULATIONS
  • STRONTIUM
  • IONS
  • SOLVATION
  • EXAFS
  • NA+

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