Ab initio prediction of equilibrium boron isotope fractionation between minerals and aqueous fluids at high P and T

@article{Kowalski2012AbIP,
  title={Ab initio prediction of equilibrium boron isotope fractionation between minerals and aqueous fluids at high P and T},
  author={Piotr M. Kowalski and Bernd Wunder and Sandro Jahn Gfz German Research Centre for Geosciences and Telegrafenberg and Potsdam and H Germany and Forschungszentrum Juelich and Institute of Applied Energy and Climate Research and Wilhelm-Johnen-Strasse and Juelich},
  journal={Geochimica et Cosmochimica Acta},
  year={2012},
  volume={101},
  pages={285-301}
}
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72 Citations
Highly Influential Citations
5
Background Citations
13
Methods Citations
7
Results Citations
2

72 Citations

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...

References

SHOWING 1-10 OF 65 REFERENCES

Prediction of equilibrium Li isotope fractionation between minerals and aqueous solutions at high P and T: An efficient ab initio approach

Boron isotopic fractionation between minerals and fluids: New insights from in situ high pressure-high temperature vibrational spectroscopic data

Ab initio molecular orbital calculations for boron isotope fractionations on boric acids and borates

Li-isotope fractionation between silicates and fluids: Pressure dependence and influence of the bonding environment

Isotope fractionation experiments and molecular simulations were performed to determine the relation of Li-isotope fractionation between silicates and fluids and the corresponding cation coordination…

Density functional theory predictions of equilibrium isotope fractionation of iron due to redox changes and organic complexation

Iron isotope fractionation between pyrite (FeS2), hematite (Fe2O3) and siderite (FeCO3): A first-principles density functional theory study

Letters. Isotopic and elemental partitioning of boron between hydrous fluid and silicate melt

Abstract The fractionation of B and its isotopes between aqueous fluid and silicate melt has been studied from 550 to 1100 °C and 100-500 MPa. Fluid-melt partition coefficients are <1 for basaltic…

Hydration in solution is critical for stable oxygen isotope fractionation between carbonate ion and water

Applying Stable Isotope Fractionation Theory to New Systems

A basic theoretical understanding of stable isotope fractionations can help researczzzhers plan and interpret both laboratory experiments and measurements on natural samples. The goal of this chapter…

Equilibrium isotopic fractionation in the kaolinite, quartz, water system: Prediction from first-principles density-functional theory

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