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

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.

Data and Resources

Field Value
accessLevel public
bureauCode {006:55}
catalog_@context https://project-open-data.cio.gov/v1.1/schema/data.json
catalog_conformsTo https://project-open-data.cio.gov/v1.1/schema
catalog_describedBy https://project-open-data.cio.gov/v1.1/schema/catalog.json
identifier ark:/88434/mds2-2351
issued 2021-01-28
language {en}
license https://www.nist.gov/open/license
modified 2021-04-19 00:00:00
programCode {006:045}
publisher National Institute of Standards and Technology
resource-type Dataset
source_datajson_identifier true
source_hash 3fc6726a8d682287917f2460ec4ebd0690065bfd
source_schema_version 1.1
theme {"Physics:Atomic, molecular, and quantum","Chemistry:Chemical thermodynamics and chemical properties","Chemistry:Theoretical chemistry and modeling"}
Groups
  • AmeriGEOSS
  • National Provider
  • North America
Tags
  • amerigeo
  • amerigeoss
  • atmospheric-science
  • carbon-dioxide
  • ckan
  • diffusivity
  • geo
  • geoss
  • isotopes
  • mars
  • methane
  • national
  • nitrogen
  • north-america
  • titan
  • united-states
  • water
isopen False
license_id other-license-specified
license_title other-license-specified
maintainer Allan H. Harvey
maintainer_email allan.harvey@nist.gov
metadata_created 2025-11-19T14:22:51.515152
metadata_modified 2025-11-19T14:22:51.515158
notes 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.
num_resources 17
num_tags 17
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