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

Published by National Institute of Standards and Technology | National Institute of Standards and Technology | Catalog Last Checked: August 02, 2025 at 02:19 PM | Dataset Last Updated: July 24, 2020
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

11 resources available

  • DOI Access for Calculated Diffusivities for Water Isopopologues in Nitrogen, Oxygen, and Air

    FILE
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  • Diffusivity of H2-17O

    TEXT
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  • Diffusivity of H2-18O

    TEXT
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  • DIffusivity of H2O

    TEXT
    Download

  • Diffusivity of HDO

    TEXT
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  • readme file

    TEXT
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  • SHA256 File for Diffusivity of H2-17O

    TEXT/PLAIN
    Download

  • SHA256 File for Diffusivity of H2-18O

    TEXT/PLAIN
    Download

  • SHA256 File for DIffusivity of H2O

    TEXT/PLAIN
    Download

  • SHA256 File for Diffusivity of HDO

    TEXT/PLAIN
    Download

  • SHA256 File for readme file

    TEXT/PLAIN
    Download

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Complete Metadata
@type dcat:Dataset
accessLevel public
bureauCode 
[
  "006:55"
]
contactPoint 
{
  "fn": "Allan H. Harvey",
  "hasEmail": "mailto:allan.harvey@nist.gov"
}
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.
distribution 
[
  {
    "title": "DOI Access for Calculated Diffusivities for Water Isopopologues in Nitrogen, Oxygen, and Air",
    "accessURL": "https://doi.org/10.18434/M32271"
  },
  {
    "title": "Diffusivity of H2-17O",
    "format": "text",
    "mediaType": "application/octet-stream",
    "description": "DIffusivity of the H2-17O molecule in nitrogen, oxygen, and air.",
    "downloadURL": "https://data.nist.gov/od/ds/mds2-2271/Diffusivity_H2-17O.dat"
  },
  {
    "title": "Diffusivity of H2-18O",
    "format": "text",
    "mediaType": "application/octet-stream",
    "description": "DIffusivity of the H2-18O molecule in nitrogen, oxygen, and air.",
    "downloadURL": "https://data.nist.gov/od/ds/mds2-2271/Diffusivity_H2-18O.dat"
  },
  {
    "title": "DIffusivity of H2O",
    "format": "text",
    "mediaType": "application/octet-stream",
    "description": "DIffusivity of the H2O molecule in nitrogen, oxygen, and air.",
    "downloadURL": "https://data.nist.gov/od/ds/mds2-2271/Diffusivity_H2O.dat"
  },
  {
    "title": "Diffusivity of HDO",
    "format": "text",
    "mediaType": "application/octet-stream",
    "description": "DIffusivity of the HDO molecule in nitrogen, oxygen, and air.",
    "downloadURL": "https://data.nist.gov/od/ds/mds2-2271/Diffusivity_HDO.dat"
  },
  {
    "title": "readme file",
    "format": "text",
    "mediaType": "text/plain",
    "description": "Summary of dataset",
    "downloadURL": "https://data.nist.gov/od/ds/mds2-2271/Readme.txt"
  },
  {
    "title": "SHA256 File for Diffusivity of H2-17O",
    "mediaType": "text/plain",
    "downloadURL": "https://data.nist.gov/od/ds/mds2-2271/Diffusivity_H2-17O.dat.sha256"
  },
  {
    "title": "SHA256 File for Diffusivity of H2-18O",
    "mediaType": "text/plain",
    "downloadURL": "https://data.nist.gov/od/ds/mds2-2271/Diffusivity_H2-18O.dat.sha256"
  },
  {
    "title": "SHA256 File for DIffusivity of H2O",
    "mediaType": "text/plain",
    "downloadURL": "https://data.nist.gov/od/ds/mds2-2271/Diffusivity_H2O.dat.sha256"
  },
  {
    "title": "SHA256 File for Diffusivity of HDO",
    "mediaType": "text/plain",
    "downloadURL": "https://data.nist.gov/od/ds/mds2-2271/Diffusivity_HDO.dat.sha256"
  },
  {
    "title": "SHA256 File for readme file",
    "mediaType": "text/plain",
    "downloadURL": "https://data.nist.gov/od/ds/mds2-2271/Readme.txt.sha256"
  }
]
identifier ark:/88434/mds2-2271
issued 2020-07-26
keyword 
[
  "air",
  "diffusion",
  "first-principles calculations",
  "isotopic fractionation",
  "kinetic fractionation",
  "kinetic theory",
  "nitrogen",
  "oxygen",
  "water"
]
language 
[
  "en"
]
license https://www.nist.gov/open/license
modified 2020-07-24 00:00:00
programCode 
[
  "006:045"
]
publisher 
{
  "name": "National Institute of Standards and Technology",
  "@type": "org:Organization"
}
theme 
[
  "Chemistry:Theoretical chemistry and modeling",
  "Physics:Atomic, molecular, and quantum"
]
title Calculated Diffusivities for Water Isotopologues in Nitrogen, Oxygen, and Air

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