Thermodynamic Data from Unpublished Sources to Support the New Reference Equation of State for Carbon Dioxide
During work on the new reference equation of state for carbon dioxide [E.W. Lemmon, A.H. Harvey, and R. Hellmann, NIST Internal Report, to be published in 2025], we obtained unpublished data from several sources. These represent numerical values for data only presented graphically in a publication, or in some cases data not present in the publication at all. With the permission of the authors, we document and deposit these data here so they will be available for future workers. These include data for the melting curve at high pressures, the isochoric heat capacity (including near the critical point and in the two-phase region), the sound speed and density at high pressures, and the vapor pressure of the liquid. It also includes values of the second, third, and fourth virial coefficients calculated by R. Hellmann from state-of-the-art pair and three-body potentials.For ease of electronic processing, the data elements are formatted as comma-separated values (.csv).More details about the file contents are in the README.txt file and in the headings of individual files.The literature papers connected with these data are as follows:-- E.H. Abramson, "Three-Phase Melting Curves in the Binary System of Carbon Dioxide and Water," J. Phys.: Conf. Ser. 950, 042019 (2017), https://doi.org/10.1088/1742-6596/950/4/042019-- P.C. Albright, T.J. Edwards, Z.Y. Chen, and J.V. Sengers, "A scaled fundamental equation for the thermodynamic properties of carbon dioxide in the critical region," J. Chem. Phys. 87, 1717 (1987), https://doi.org/10.1063/1.453238-- F. Datchi et al., "Structure of liquid carbon dioxide at pressures up to 10 GPa," Phys. Rev. B 94, 014201 (2016), https://doi.org/10.1103/PhysRevB.94.014201-- V.M. Giordano, F. Datchi, and A. Dewaele, "Melting curve and fluid equation of state of carbon dioxide at high pressure and high temperature," J. Chem. Phys. 125, 054504 (2006), https://doi.org/10.1063/1.2215609-- R. Hellmann, "Ab initio potential energy surface for the carbon dioxide molecule pair and thermophysical properties of dilute carbon dioxide gas," Chem. Phys. Lett. 613, 133-138 (2014), https://doi.org/10.1016/j.cplett.2014.08.057-- R. Hellmann, "Nonadditive three-body potential and third to eighth virial coefficients of carbon dioxide," J. Chem. Phys. 146, 054302 (2017), https://doi.org/10.1063/1.4974995-- A. Kartal Dogan, G. Bonnier, A. Uytun, I Kocas, and Y. Durgut, "Toward Carbon Dioxide Vapor-Pressure Thermometer," Int. J. Thermophys. 32, 2230 (2011), https://doi.org/10.1007/s10765-011-1091-y-- J.W. Magee and J.F. Ely, "Specific Heats (Cv) of Saturated and Compressed Liquid and Vapor Carbon Dioxide," Int. J. Thermophys. 7, 1163 (1986), https://doi.org/10.1007/BF00503973
Complete Metadata
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|---|---|
| accessLevel | public |
| bureauCode |
[
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| contactPoint |
{
"fn": "Allan H. Harvey",
"hasEmail": "mailto:allan.harvey@nist.gov"
}
|
| description | During work on the new reference equation of state for carbon dioxide [E.W. Lemmon, A.H. Harvey, and R. Hellmann, NIST Internal Report, to be published in 2025], we obtained unpublished data from several sources. These represent numerical values for data only presented graphically in a publication, or in some cases data not present in the publication at all. With the permission of the authors, we document and deposit these data here so they will be available for future workers. These include data for the melting curve at high pressures, the isochoric heat capacity (including near the critical point and in the two-phase region), the sound speed and density at high pressures, and the vapor pressure of the liquid. It also includes values of the second, third, and fourth virial coefficients calculated by R. Hellmann from state-of-the-art pair and three-body potentials.For ease of electronic processing, the data elements are formatted as comma-separated values (.csv).More details about the file contents are in the README.txt file and in the headings of individual files.The literature papers connected with these data are as follows:-- E.H. Abramson, "Three-Phase Melting Curves in the Binary System of Carbon Dioxide and Water," J. Phys.: Conf. Ser. 950, 042019 (2017), https://doi.org/10.1088/1742-6596/950/4/042019-- P.C. Albright, T.J. Edwards, Z.Y. Chen, and J.V. Sengers, "A scaled fundamental equation for the thermodynamic properties of carbon dioxide in the critical region," J. Chem. Phys. 87, 1717 (1987), https://doi.org/10.1063/1.453238-- F. Datchi et al., "Structure of liquid carbon dioxide at pressures up to 10 GPa," Phys. Rev. B 94, 014201 (2016), https://doi.org/10.1103/PhysRevB.94.014201-- V.M. Giordano, F. Datchi, and A. Dewaele, "Melting curve and fluid equation of state of carbon dioxide at high pressure and high temperature," J. Chem. Phys. 125, 054504 (2006), https://doi.org/10.1063/1.2215609-- R. Hellmann, "Ab initio potential energy surface for the carbon dioxide molecule pair and thermophysical properties of dilute carbon dioxide gas," Chem. Phys. Lett. 613, 133-138 (2014), https://doi.org/10.1016/j.cplett.2014.08.057-- R. Hellmann, "Nonadditive three-body potential and third to eighth virial coefficients of carbon dioxide," J. Chem. Phys. 146, 054302 (2017), https://doi.org/10.1063/1.4974995-- A. Kartal Dogan, G. Bonnier, A. Uytun, I Kocas, and Y. Durgut, "Toward Carbon Dioxide Vapor-Pressure Thermometer," Int. J. Thermophys. 32, 2230 (2011), https://doi.org/10.1007/s10765-011-1091-y-- J.W. Magee and J.F. Ely, "Specific Heats (Cv) of Saturated and Compressed Liquid and Vapor Carbon Dioxide," Int. J. Thermophys. 7, 1163 (1986), https://doi.org/10.1007/BF00503973 |
| distribution |
[
{
"title": "Melting-curve data at high pressures from Giordano et al. (2006)",
"format": "Comma-separated values",
"mediaType": "text/csv",
"description": "Data for CO2 melting curve shown graphically (Fig. 2) in V.M. Giordano, F. Datchi, and A. Dewaele, "Melting curve and fluid equation of state of carbon dioxide at high pressure and high temperature," J. Chem. Phys. 125, 054504 (2006).",
"downloadURL": "https://data.nist.gov/od/ds/mds2-2721/Giordano_melting.csv"
},
{
"title": "Near-critical Cv data from Albright et al. (1987)",
"format": "Comma-separated values",
"mediaType": "text/csv",
"description": "Data for Cv near critical point of CO2 corresponding to P.C. Albright, T.J. Edwards, Z.Y. Chen, and J.V. Sengers, "A scaled fundamental equation for the thermodynamic properties of carbon dioxide in the critical region," J. Chem. Phys. 87, 1717 (1987).Note information in file about temperature scales",
"downloadURL": "https://data.nist.gov/od/ds/mds2-2721/Albright_Cv.csv"
},
{
"title": "Extended values of 4th virial coefficient calculated from pair and 3-body potentials",
"format": "Comma-separated values",
"mediaType": "text/csv",
"description": "Extension of the fourth virial coefficient calculations presented in R. Hellmann, J. Chem. Phys. 146, 054302 (2017) to temperatures below 230 K.",
"downloadURL": "https://data.nist.gov/od/ds/mds2-2721/Hellmann_B4_extended.csv"
},
{
"title": "Extended values of 2nd virial coefficient calculated from pair potential",
"format": "Comma-separated values",
"mediaType": "text/csv",
"description": "Extension of the second virial coefficient calculations presented in R. Hellmann, Chem. Phys. Lett. 613, 133-138 (2014) to temperatures below 150 K.Furthermore, new values for the second virial coefficient have been calculated for 41 temperatures from 1000 K to 3000 K on a Chebyshev grid.",
"downloadURL": "https://data.nist.gov/od/ds/mds2-2721/Hellmann_B2_extended.csv"
},
{
"title": "Extended values of 3rd virial coefficients from pair and 3-body potentials",
"format": "Comma-separated values",
"mediaType": "text/csv",
"description": "Extension of the third virial coefficient calculations presented in R. Hellmann, J. Chem. Phys. 146, 054302 (2017) to temperatures below 190 K.",
"downloadURL": "https://data.nist.gov/od/ds/mds2-2721/Hellmann_B3_extended.csv"
},
{
"title": "High-pressure fluid density data from Datchi et al. (2016)",
"format": "Comma-separated values",
"mediaType": "text/csv",
"description": "High-pressure density data from XRD shown graphically (Fig. 3d) in F. Datchi et al., "Structure of liquid carbon dioxide at pressures up to 10 GPa," Phys. Rev. B 94, 014201 (2016).",
"downloadURL": "https://data.nist.gov/od/ds/mds2-2721/Datchi_density.csv"
},
{
"title": "Melting curve of CO2 at high pressures (Abramson, 2017)",
"format": "Comma-separated values",
"mediaType": "text/csv",
"description": "Melting-curve data for CO2 at high pressures shown in Fig. 2 of E.H. Abramson, "Three-Phase Melting Curves in the Binary System of Carbon Dioxide and Water," J. Phys.: Conf. Ser. 950, 042019 (2017)",
"downloadURL": "https://data.nist.gov/od/ds/mds2-2721/Abramson_melting-2017.csv"
},
{
"title": "Two-phase Cv data from Magee and Ely (1986)",
"format": "Comma-separated values",
"mediaType": "text/csv",
"description": "More detailed information corresponding to 2-phase Cv data for CO2 reported in Table 2 of J.W. Magee and J.F. Ely, "Specific Heats (Cv) of Saturated and Compressed Liquid and Vapor Carbon Dioxide," Int. J. Thermophys. 7, 1163 (1986).",
"downloadURL": "https://data.nist.gov/od/ds/mds2-2721/Magee_Cv2.csv"
},
{
"title": "Vapor-pressure data from Kartal Dogan et al. (2011)",
"format": "Comma-separated values",
"mediaType": "text/csv",
"description": "Points for CO2 vapor pressure reported graphically in Figure 4 of A. Kartal Dogan, G. Bonnier, A. Uytun, I Kocas, and Y. Durgut, "Toward Carbon Dioxide Vapor-Pressure Thermometer," Int. J. Thermophys. 32, 2230 (2011).",
"downloadURL": "https://data.nist.gov/od/ds/mds2-2721/KartalDogan_VP.csv"
},
{
"title": "README file",
"mediaType": "text/plain",
"description": "README file describing the 11 uploaded data files.",
"downloadURL": "https://data.nist.gov/od/ds/mds2-2721/README.txt"
},
{
"title": "Data from Brillouin scattering from Giordano et al. (2006)",
"format": "Comma-separated values",
"mediaType": "text/csv",
"description": "Speeds from Brillouin scattering from V.M. Giordano, F. Datchi, and A. Dewaele, "Melting curve and fluid equation of state of carbon dioxide at high pressure and high temperature," J. Chem. Phys. 125, 054504 (2006).See file for relationship to thermodynamic sound speed.",
"downloadURL": "https://data.nist.gov/od/ds/mds2-2721/Giordano_Brillouin.csv"
},
{
"title": "Melting curve of CO2 (Abramson, 2004)",
"format": "Comma-separated values",
"mediaType": "text/csv",
"description": "Unpublished data of Abramson (2004) for melting curve of CO2 at high pressures.",
"downloadURL": "https://data.nist.gov/od/ds/mds2-2721/Abramson_melting-2004.csv"
}
]
|
| identifier | ark:/88434/mds2-2721 |
| issued | 2022-07-26 |
| keyword |
[
"CO2",
"carbon dioxide",
"equation of state",
"heat capacity",
"melting",
"sound speed",
"thermodynamics",
"vapor pressure",
"virial coefficients"
]
|
| landingPage | https://data.nist.gov/od/id/mds2-2721 |
| language |
[
"en"
]
|
| license | https://www.nist.gov/open/license |
| modified | 2022-07-25 00:00:00 |
| programCode |
[
"006:045"
]
|
| publisher |
{
"name": "National Institute of Standards and Technology",
"@type": "org:Organization"
}
|
| theme |
[
"Chemistry:Chemical thermodynamics and chemical properties",
"Physics:Thermodynamics"
]
|
| title | Thermodynamic Data from Unpublished Sources to Support the New Reference Equation of State for Carbon Dioxide |
