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Calculated Diffusivities for Water Isotopologues in Carbon Dioxide, Nitrogen, and the Atmosphere of Mars, and for Methane Isotopologues in Nitrogen Representing the Atmosphere of Titan

Published by National Institute of Standards and Technology | National Institute of Standards and Technology | Catalog Last Checked: August 03, 2026 at 03:51 AM | Dataset Last Updated: April 19, 2021
Values are computed for the dilute-gas diffusivity of water isotopologues in N2, CO2, and their mixture at a composition representing the atmosphere of Mars, for standard conditions of 101.325 kPa and water mole fraction approaching zero. Values are similarly computed for the diffusivity of methane isotopologues in N2, representing the atmosphere of Titan. 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 Atmospheric Isotope Fractionation on Mars and Titan", published in Journal of Geophysical Research: Planets, 126, e2021JE006857 (2021), https://doi.org/10.1029/2021JE006857. Separate files are given for the diffusivities of H2O, HDO (where D is deuterium), and the 17-O and 18-O substitutions of H2O, and for the diffusivities in N2 of CH4, CH3D, and the 13-C substitution of CH4.

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17 resources available

  • DOI Access for Calculated Diffusivities for Water Isotopologues in Carbon Dioxide, Nitrogen, and the Atmosphere of Mars, and for Methane Isotopologues in Nitrogen Representing the Atmosphere of Titan

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  • DIffusivity of H2O

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  • Diffusivity of HDO

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  • Diffusivity of 13-CH4

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  • Diffusivity of CH3D

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  • Diffusivity of CH4

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  • Diffusivity of H2-17O

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  • Diffusivity of H2-18O

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  • Readme file

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  • SHA256 File for Diffusivity of 13-CH4

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  • SHA256 File for Diffusivity of CH3D

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  • SHA256 File for Diffusivity of CH4

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  • SHA256 File for Diffusivity of H2-17O

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  • SHA256 File for Diffusivity of H2-18O

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  • SHA256 File for DIffusivity of H2O

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  • SHA256 File for Diffusivity of HDO

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  • SHA256 File for Readme file

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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, CO2, and their mixture at a composition representing the atmosphere of Mars, for standard conditions of 101.325 kPa and water mole fraction approaching zero. Values are similarly computed for the diffusivity of methane isotopologues in N2, representing the atmosphere of Titan. 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 Atmospheric Isotope Fractionation on Mars and Titan", published in Journal of Geophysical Research: Planets, 126, e2021JE006857 (2021), https://doi.org/10.1029/2021JE006857. Separate files are given for the diffusivities of H2O, HDO (where D is deuterium), and the 17-O and 18-O substitutions of H2O, and for the diffusivities in N2 of CH4, CH3D, and the 13-C substitution of CH4.
distribution 
[
  {
    "title": "DOI Access for Calculated Diffusivities for Water Isotopologues in Carbon Dioxide, Nitrogen, and the Atmosphere of Mars, and for Methane Isotopologues in Nitrogen Representing the Atmosphere of Titan",
    "accessURL": "https://doi.org/10.18434/mds2-2351"
  },
  {
    "title": "DIffusivity of H2O",
    "mediaType": "application/octet-stream",
    "description": "DIffusivity of the H2O molecule in CO2, N2, and the Martian atmosphere",
    "downloadURL": "https://data.nist.gov/od/ds/mds2-2351/Diffusivity_H2O.dat"
  },
  {
    "title": "Diffusivity of HDO",
    "mediaType": "application/octet-stream",
    "description": "DIffusivity of the HDO molecule in CO2, N2, and the Martian atmosphere",
    "downloadURL": "https://data.nist.gov/od/ds/mds2-2351/Diffusivity_HDO.dat"
  },
  {
    "title": "Diffusivity of 13-CH4",
    "mediaType": "application/octet-stream",
    "description": "Diffusivity of the 13-CH4 molecule in N2 (atmosphere of Titan)",
    "downloadURL": "https://data.nist.gov/od/ds/mds2-2351/Diffusivity_13CH4.dat"
  },
  {
    "title": "Diffusivity of CH3D",
    "mediaType": "application/octet-stream",
    "description": "Diffusivity of the CH3D molecule in N2 (atmosphere of Titan)",
    "downloadURL": "https://data.nist.gov/od/ds/mds2-2351/Diffusivity_CH3D.dat"
  },
  {
    "title": "Diffusivity of CH4",
    "mediaType": "application/octet-stream",
    "description": "Diffusivity of the CH4 molecule in N2 (atmosphere of Titan)",
    "downloadURL": "https://data.nist.gov/od/ds/mds2-2351/Diffusivity_CH4.dat"
  },
  {
    "title": "Diffusivity of H2-17O",
    "mediaType": "application/octet-stream",
    "description": "Diffusivity of the H2-17O molecule in CO2, N2, and the Martian atmosphere",
    "downloadURL": "https://data.nist.gov/od/ds/mds2-2351/Diffusivity_H2-17O.dat"
  },
  {
    "title": "Diffusivity of H2-18O",
    "mediaType": "application/octet-stream",
    "description": "Diffusivity of the H2-18O molecule in CO2, N2, and the Martian atmosphere",
    "downloadURL": "https://data.nist.gov/od/ds/mds2-2351/Diffusivity_H2-18O.dat"
  },
  {
    "title": "Readme file",
    "mediaType": "text/plain",
    "description": "Readme file",
    "downloadURL": "https://data.nist.gov/od/ds/mds2-2351/Readme.txt"
  },
  {
    "title": "SHA256 File for Diffusivity of 13-CH4",
    "mediaType": "text/plain",
    "downloadURL": "https://data.nist.gov/od/ds/mds2-2351/Diffusivity_13CH4.dat.sha256"
  },
  {
    "title": "SHA256 File for Diffusivity of CH3D",
    "mediaType": "text/plain",
    "downloadURL": "https://data.nist.gov/od/ds/mds2-2351/Diffusivity_CH3D.dat.sha256"
  },
  {
    "title": "SHA256 File for Diffusivity of CH4",
    "mediaType": "text/plain",
    "downloadURL": "https://data.nist.gov/od/ds/mds2-2351/Diffusivity_CH4.dat.sha256"
  },
  {
    "title": "SHA256 File for Diffusivity of H2-17O",
    "mediaType": "text/plain",
    "downloadURL": "https://data.nist.gov/od/ds/mds2-2351/Diffusivity_H2-17O.dat.sha256"
  },
  {
    "title": "SHA256 File for Diffusivity of H2-18O",
    "mediaType": "text/plain",
    "downloadURL": "https://data.nist.gov/od/ds/mds2-2351/Diffusivity_H2-18O.dat.sha256"
  },
  {
    "title": "SHA256 File for DIffusivity of H2O",
    "mediaType": "text/plain",
    "downloadURL": "https://data.nist.gov/od/ds/mds2-2351/Diffusivity_H2O.dat.sha256"
  },
  {
    "title": "SHA256 File for Diffusivity of HDO",
    "mediaType": "text/plain",
    "downloadURL": "https://data.nist.gov/od/ds/mds2-2351/Diffusivity_HDO.dat.sha256"
  },
  {
    "title": "SHA256 File for Readme file",
    "mediaType": "text/plain",
    "downloadURL": "https://data.nist.gov/od/ds/mds2-2351/Readme.txt.sha256"
  }
]
identifier ark:/88434/mds2-2351
issued 2021-01-28
keyword 
[
  "Mars",
  "Titan",
  "atmospheric science",
  "carbon dioxide",
  "diffusivity",
  "isotopes",
  "methane",
  "nitrogen",
  "water"
]
language 
[
  "en"
]
license https://www.nist.gov/open/license
modified 2021-04-19 00:00:00
programCode 
[
  "006:045"
]
publisher 
{
  "name": "National Institute of Standards and Technology",
  "@type": "org:Organization"
}
theme 
[
  "Chemistry:Chemical thermodynamics and chemical properties",
  "Chemistry:Theoretical chemistry and modeling",
  "Physics:Atomic, molecular, and quantum"
]
title Calculated Diffusivities for Water Isotopologues in Carbon Dioxide, Nitrogen, and the Atmosphere of Mars, and for Methane Isotopologues in Nitrogen Representing the Atmosphere of Titan

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