{"@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": [{"accessURL": "https://doi.org/10.18434/M32271", "title": "DOI Access for Calculated Diffusivities for Water Isopopologues in Nitrogen, Oxygen, and Air"}, {"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", "format": "text", "mediaType": "application/octet-stream", "title": "Diffusivity of H2-17O"}, {"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", "format": "text", "mediaType": "application/octet-stream", "title": "Diffusivity of H2-18O"}, {"description": "DIffusivity of the H2O molecule in nitrogen, oxygen, and air.", "downloadURL": "https://data.nist.gov/od/ds/mds2-2271/Diffusivity_H2O.dat", "format": "text", "mediaType": "application/octet-stream", "title": "DIffusivity of H2O"}, {"description": "DIffusivity of the HDO molecule in nitrogen, oxygen, and air.", "downloadURL": "https://data.nist.gov/od/ds/mds2-2271/Diffusivity_HDO.dat", "format": "text", "mediaType": "application/octet-stream", "title": "Diffusivity of HDO"}, {"description": "Summary of dataset", "downloadURL": "https://data.nist.gov/od/ds/mds2-2271/Readme.txt", "format": "text", "mediaType": "text/plain", "title": "readme file"}, {"downloadURL": "https://data.nist.gov/od/ds/mds2-2271/Diffusivity_H2-17O.dat.sha256", "mediaType": "text/plain", "title": "SHA256 File for Diffusivity of H2-17O"}, {"downloadURL": "https://data.nist.gov/od/ds/mds2-2271/Diffusivity_H2-18O.dat.sha256", "mediaType": "text/plain", "title": "SHA256 File for Diffusivity of H2-18O"}, {"downloadURL": "https://data.nist.gov/od/ds/mds2-2271/Diffusivity_H2O.dat.sha256", "mediaType": "text/plain", "title": "SHA256 File for DIffusivity of H2O"}, {"downloadURL": "https://data.nist.gov/od/ds/mds2-2271/Diffusivity_HDO.dat.sha256", "mediaType": "text/plain", "title": "SHA256 File for Diffusivity of HDO"}, {"downloadURL": "https://data.nist.gov/od/ds/mds2-2271/Readme.txt.sha256", "mediaType": "text/plain", "title": "SHA256 File for readme file"}], "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": {"@type": "org:Organization", "name": "National Institute of Standards and Technology"}, "theme": ["Chemistry:Theoretical chemistry and modeling", "Physics:Atomic, molecular, and quantum"], "title": "Calculated Diffusivities for Water Isotopologues in Nitrogen, Oxygen, and Air"}