Calculated Diffusivities for Water Isotopologues in Nitrogen, Oxygen, and Air

Description

Values are computed for the dilute-gas diffusivity of water isotopologues in N2, O2, and their mixture at a composition representing air, for standard conditions of 101.325 kPa and water mole fraction approaching zero. Calculations employ state-of-the-art intermolecular potentials and classical trajectory calculations as described in the paper by R. Hellmann and A.H. Harvey, "First-Principles Diffusivity Ratios for Kinetic Isotope Fractionation of Water in Air", published in Geophysical Research Letters volume 47, issue 18, article e2020GL089999 (2020), https://doi.org/10.1029/2020GL089999. Separate files are given for the diffusivities of H2O, HDO (where D is deuterium), and the 17-O and 18-O substitutions of H2O.

Resources

Name Format Description Link
47 https://data.nist.gov/od/ds/mds2-2271/Diffusivity_H2O.dat.sha256
47 https://data.nist.gov/od/ds/mds2-2271/Readme.txt.sha256
47 DIffusivity of the H2O molecule in nitrogen, oxygen, and air. https://data.nist.gov/od/ds/mds2-2271/Diffusivity_H2O.dat
47 https://data.nist.gov/od/ds/mds2-2271/Diffusivity_HDO.dat.sha256
47 https://data.nist.gov/od/ds/mds2-2271/Diffusivity_H2-17O.dat.sha256
47 DIffusivity of the H2-17O molecule in nitrogen, oxygen, and air. https://data.nist.gov/od/ds/mds2-2271/Diffusivity_H2-17O.dat
47 https://data.nist.gov/od/ds/mds2-2271/Diffusivity_H2-18O.dat.sha256
0 https://doi.org/10.18434/M32271
47 DIffusivity of the HDO molecule in nitrogen, oxygen, and air. https://data.nist.gov/od/ds/mds2-2271/Diffusivity_HDO.dat
47 Summary of dataset https://data.nist.gov/od/ds/mds2-2271/Readme.txt
47 DIffusivity of the H2-18O molecule in nitrogen, oxygen, and air. https://data.nist.gov/od/ds/mds2-2271/Diffusivity_H2-18O.dat

Tags

  • diffusion
  • air
  • isotopic-fractionation
  • nitrogen
  • kinetic-fractionation
  • kinetic-theory
  • water
  • oxygen
  • first-principles-calculations

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