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 language | English (US) |
|---|---|
| Journal | ACS Earth and Space Chemistry |
| DOIs | |
| State | Accepted/In press - Jan 1 2018 |
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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
Hydrogen Isotope Fractionation in the Epidote-Hydrogen and Epidote-Water Systems : Theoretical Study and Implications. / Asaduzzaman, Abu; Ganguly, Jibamitra.
In: ACS Earth and Space Chemistry, 01.01.2018.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Hydrogen Isotope Fractionation in the Epidote-Hydrogen and Epidote-Water Systems
T2 - Theoretical Study and Implications
AU - Asaduzzaman, Abu
AU - Ganguly, Jibamitra
PY - 2018/1/1
Y1 - 2018/1/1
N2 - 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.
AB - 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.
KW - density functional theory
KW - epidote
KW - equilibrium constant
KW - hydrogen isotope
KW - partition function
UR - http://www.scopus.com/inward/record.url?scp=85053941505&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85053941505&partnerID=8YFLogxK
U2 - 10.1021/acsearthspacechem.8b00076
DO - 10.1021/acsearthspacechem.8b00076
M3 - Article
AN - SCOPUS:85053941505
JO - ACS Earth and Space Chemistry
JF - ACS Earth and Space Chemistry
SN - 2472-3452
ER -