Phase-shift Data for Fully Quantum Calculations of Thermophysical Properties for Noble Gases
This data deposit contains JSON files of phase-shift data and related quantities for pair interactions using state-of-the-art pair potentials for helium (isotopes of mass 3 and 4 and their cross interaction), neon (all six interactions among isotopes with masses 20, 21, and 22), and argon (the dominant isotope of mass 40). A Python program is supplied to compute the second virial coefficient B(T), its first two temperature derivatives, and the second acoustic virial coefficient for any of these pair interactions at temperatures up to 1500 K. The lower temperature limit is 0.01 K for helium, 1 K for neon, and 10 K for argon. Another program is supplied to calculate these quantities for neon of natural isotopic composition.This work is described in a paper: G. Garberoglio and A.H. Harvey, "Avoiding Interpolation Errors for Computed Second Virial Coefficients of Noble Gases", Metrologia, in preparation (2025).The code and data files are also maintained at this Github site:https://github.com/gioGarbe/TAPPS
Complete Metadata
| @type | dcat:Dataset |
|---|---|
| accessLevel | public |
| bureauCode |
[
"006:55"
]
|
| contactPoint |
{
"fn": "Allan H. Harvey",
"hasEmail": "mailto:allan.harvey@nist.gov"
}
|
| description | This data deposit contains JSON files of phase-shift data and related quantities for pair interactions using state-of-the-art pair potentials for helium (isotopes of mass 3 and 4 and their cross interaction), neon (all six interactions among isotopes with masses 20, 21, and 22), and argon (the dominant isotope of mass 40). A Python program is supplied to compute the second virial coefficient B(T), its first two temperature derivatives, and the second acoustic virial coefficient for any of these pair interactions at temperatures up to 1500 K. The lower temperature limit is 0.01 K for helium, 1 K for neon, and 10 K for argon. Another program is supplied to calculate these quantities for neon of natural isotopic composition.This work is described in a paper: G. Garberoglio and A.H. Harvey, "Avoiding Interpolation Errors for Computed Second Virial Coefficients of Noble Gases", Metrologia, in preparation (2025).The code and data files are also maintained at this Github site:https://github.com/gioGarbe/TAPPS |
| distribution |
[
{
"title": "Argon-40",
"format": "JSON file with bz2 compression",
"mediaType": "application/x-compressed",
"description": "Phase shifts and related data for argon-40",
"downloadURL": "https://data.nist.gov/od/ds/mds2-3802/Ar40_phase_shift_data.json.bz2"
},
{
"title": "Helium-3",
"format": "JSON file with bz2 compression",
"mediaType": "application/x-compressed",
"description": "Phase shifts and related data for helium-3",
"downloadURL": "https://data.nist.gov/od/ds/mds2-3802/He3_phase_shift_data.json.bz2"
},
{
"title": "Helium-4",
"format": "JSON file with bz2 compression",
"mediaType": "application/x-compressed",
"description": "Phase shifts and related data for helium-4",
"downloadURL": "https://data.nist.gov/od/ds/mds2-3802/He4_phase_shift_data.json.bz2"
},
{
"title": "Neon-20",
"format": "JSON file with bz2 compression",
"mediaType": "application/x-compressed",
"description": "Phase shifts and related data for neon-20",
"downloadURL": "https://data.nist.gov/od/ds/mds2-3802/Ne20_phase_shift_data.json.bz2"
},
{
"title": "Neon-20 + Neon-21",
"format": "JSON file with bz2 compression",
"mediaType": "application/x-compressed",
"description": "Phase shifts and related data for neon-20 + neon-21 interaction.",
"downloadURL": "https://data.nist.gov/od/ds/mds2-3802/Ne20-Ne21_phase_shift_data.json.bz2"
},
{
"title": "Neon-20 + Neon-22",
"format": "JSON file with bz2 compression",
"mediaType": "application/x-compressed",
"description": "Phase shifts and related data for neon-20 + neon-22 interaction",
"downloadURL": "https://data.nist.gov/od/ds/mds2-3802/Ne20-Ne22_phase_shift_data.json.bz2"
},
{
"title": "Neon-21",
"format": "JSON file with bz2 compression",
"mediaType": "application/x-compressed",
"description": "Phase shifts and related data for neon-21",
"downloadURL": "https://data.nist.gov/od/ds/mds2-3802/Ne21_phase_shift_data.json.bz2"
},
{
"title": "Neon-22",
"format": "JSON file with bz2 compression",
"mediaType": "application/x-compressed",
"description": "Phase shifts and related data for neon-22",
"downloadURL": "https://data.nist.gov/od/ds/mds2-3802/Ne22_phase_shift_data.json.bz2"
},
{
"title": "Helium-3 + Helium 4",
"format": "JSON file with bz2 compression",
"mediaType": "application/x-compressed",
"description": "Phase shifts and related data for the helium-3 + helium-4 interaction",
"downloadURL": "https://data.nist.gov/od/ds/mds2-3802/He3-He4_phase_shift_data.json.bz2"
},
{
"title": "Neon-21 + Neon-22",
"format": "JSON file with bz2 compression",
"mediaType": "application/x-compressed",
"description": "Phase shifts and related data for the neon-21 + neon-22 interaction",
"downloadURL": "https://data.nist.gov/od/ds/mds2-3802/Ne21-Ne22_phase_shift_data.json.bz2"
},
{
"title": "Second virial calculation",
"mediaType": "application/octet-stream",
"description": "Python program for calculation of second density and acoustic virial coefficients",
"downloadURL": "https://data.nist.gov/od/ds/mds2-3802/thermophysicalPairProperties.py"
},
{
"title": "Natural neon second virial calculation",
"mediaType": "application/octet-stream",
"description": "Python program for calculation of second density and acoustic virial coefficients of neon of natural isotopic composition",
"downloadURL": "https://data.nist.gov/od/ds/mds2-3802/Ne_avg_virials.py"
},
{
"title": "README",
"mediaType": "text/plain",
"downloadURL": "https://data.nist.gov/od/ds/mds2-3802/README.TXT"
}
]
|
| identifier | ark:/88434/mds2-3802 |
| issued | 2025-06-11 |
| keyword |
[
"acoustic virial coefficients",
"argon",
"helium",
"neon",
"phase shifts",
"second virial coefficient",
"thermodynamics"
]
|
| language |
[
"en"
]
|
| license | https://www.nist.gov/open/license |
| modified | 2025-04-16 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",
"Physics:Thermodynamics"
]
|
| title | Phase-shift Data for Fully Quantum Calculations of Thermophysical Properties for Noble Gases |
