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