Hydrogen Isotope Fractionation in the Epidote-Hydrogen and Epidote-Water Systems: Theoretical Study and Implications

Abu Asaduzzaman, Jibamitra Ganguly

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Experimental data for hydrogen isotope and, in general, stable isotope fractionation between mineral and water often tend to be widely divergent primarily because of solution and reprecipitation of finely ground mineral grains in the experimental charges. With the objective of development of a theoretical methodology for calculation of stable isotope fractionation that may be suitably integrated with experimental data to produce better constraints on the fractionation behavior, we have calculated hydrogen isotope fractionation in the epidote-water and epidote-hydrogen systems, for which reliable experimental data are available. The calculations were carried out using a combination of classical and statistical thermodynamics and quantum chemical methods. The calculated fractionation factors versus temperature in both systems have been found to be in very good agreement with the experimental data and provide a theoretical framework for extrapolation of experimental data as a function of temperature.

Original languageEnglish (US)
JournalACS Earth and Space Chemistry
DOIs
StateAccepted/In press - Jan 1 2018

Fingerprint

hydrogen isotopes
hydrogen isotope
epidote
Fractionation
theoretical study
fractionation
Isotopes
Hydrogen
hydrogen
Water
water
stable isotope
isotopes
minerals
Mineral Waters
Statistical mechanics
chemical method
mineral
Extrapolation
Minerals

Keywords

  • density functional theory
  • epidote
  • equilibrium constant
  • hydrogen isotope
  • partition function

ASJC Scopus subject areas

  • Atmospheric Science
  • Geochemistry and Petrology
  • Space and Planetary Science

Cite this

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abstract = "Experimental data for hydrogen isotope and, in general, stable isotope fractionation between mineral and water often tend to be widely divergent primarily because of solution and reprecipitation of finely ground mineral grains in the experimental charges. With the objective of development of a theoretical methodology for calculation of stable isotope fractionation that may be suitably integrated with experimental data to produce better constraints on the fractionation behavior, we have calculated hydrogen isotope fractionation in the epidote-water and epidote-hydrogen systems, for which reliable experimental data are available. The calculations were carried out using a combination of classical and statistical thermodynamics and quantum chemical methods. The calculated fractionation factors versus temperature in both systems have been found to be in very good agreement with the experimental data and provide a theoretical framework for extrapolation of experimental data as a function of temperature.",
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