{
  "_schema": "https://data.nist.gov/od/dm/nerdm-schema/v0.7#",
  "@context": [
    "https://data.nist.gov/od/dm/nerdm-pub-context.jsonld",
    {
      "@base": "ark:/88434/mds2-2713"
    }
  ],
  "@type": [
    "nrdp:DataPublication",
    "nrdp:PublicDataResource",
    "dcat:Dataset"
  ],
  "_extensionSchemas": [
    "https://data.nist.gov/od/dm/nerdm-schema/pub/v0.7#/definitions/PublicDataResource"
  ],
  "@id": "ark:/88434/mds2-2713",
  "ediid": "ark:/88434/mds2-2713",
  "version": "1.3.0",
  "doi": "doi:10.18434/mds2-2713",
  "title": "Reproducible Code for Fitting Ancillary curves for the PC-SAFT equation of state",
  "contactPoint": {
    "fn": "Ian Bell",
    "hasEmail": "mailto:ian.bell@nist.gov"
  },
  "modified": "2022-07-14 00:00:00",
  "status": "available",
  "landingPage": "https://data.nist.gov/od/id/mds2-2713",
  "description": [
    "This dataset includes the code needed to reproduce all the results from \"Superancillary equations for PC-SAFT\" by Ian Bell (NIST) and Ulrich Deiters (Cologne).",
    "It includes C++ code for the development of the formulation, and the scripts and other files needed to build the python package and build all the plots from the publication",
    "See the README.md file for more detailed information of the contents"
  ],
  "keyword": [
    "algorithms",
    "equation of state",
    "arbitrary precision",
    "Chebyshev expansion",
    "superancillary"
  ],
  "topic": [
    {
      "@type": "Concept",
      "scheme": "https://data.nist.gov/od/dm/nist-themes/v1.1",
      "tag": "Mathematics and Statistics: Numerical methods and software"
    }
  ],
  "accessLevel": "public",
  "license": "https://www.nist.gov/open/license",
  "publisher": {
    "name": "National Institute of Standards and Technology",
    "@type": "org:Organization"
  },
  "language": [
    "en"
  ],
  "bureauCode": [
    "006:55"
  ],
  "programCode": [
    "006:052"
  ],
  "theme": [
    "Mathematics and Statistics: Numerical methods and software"
  ],
  "components": [
    {
      "accessURL": "https://github.com/usnistgov/SAFTsuperanc",
      "description": "The working repository from which this record is snapshotted",
      "title": "Working code for PCSAFTsuperanc",
      "@type": [
        "nrdp:AccessPage",
        "dcat:Distribution"
      ],
      "@id": "#usnistgov/SAFTsuperanc",
      "_extensionSchemas": [
        "https://data.nist.gov/od/dm/nerdm-schema/pub/v0.7#/definitions/AccessPage"
      ]
    },
    {
      "@id": "cmps/MIDAS.zip",
      "@type": [
        "nrdp:DataFile",
        "nrdp:DownloadableFile",
        "dcat:Distribution"
      ],
      "_extensionSchemas": [
        "https://data.nist.gov/od/dm/nerdm-schema/pub/v0.7#/definitions/DataFile"
      ],
      "filepath": "MIDAS.zip",
      "downloadURL": "https://data.nist.gov/od/ds/mds2-2713/MIDAS.zip",
      "mediaType": "application/zip",
      "format": {
        "description": "Zip "
      },
      "description": "Zip file with scripts and data files",
      "title": "Zip of the scripts and data files",
      "size": 31924141,
      "checksum": {
        "hash": "0e51b7624c5b798ac3df5a83ccc520152e05dc8153842b63cc6522a371fd467c",
        "algorithm": {
          "tag": "sha256",
          "@type": "Thing"
        }
      }
    }
  ],
  "_editStatus": "done",
  "authors": [
    {
      "familyName": "Bell",
      "fn": "Ian  Bell",
      "givenName": "Ian",
      "middleName": "",
      "affiliation": [
        {
          "title": "National Institute of Standards and Technology",
          "subunits": [
            "Applied Chemicals and Materials Division",
            "Material Measurement Laboratory"
          ],
          "@type": "org:Organization",
          "@id": "ror:05xpvk416"
        }
      ],
      "orcid": "0000-0003-1091-9080",
      "@type": "foaf:Person"
    },
    {
      "familyName": "Deiters",
      "fn": "Ulrich  K. Deiters",
      "givenName": "Ulrich ",
      "middleName": "K.",
      "affiliation": [
        {
          "title": "University of Cologne",
          "subunits": [
            "Institute of Physical Chemistry"
          ],
          "@type": "org:Organization"
        }
      ],
      "orcid": "0000-0001-7669-5847",
      "@type": "foaf:Person"
    },
    {
      "familyName": "Leal",
      "fn": "Allan  M. M. Leal",
      "givenName": "Allan ",
      "middleName": "M. M.",
      "affiliation": [
        {
          "title": "ETH Zurich",
          "subunits": [
            "Geothermal Energy and Geofluids Group",
            "Institute of Geophysics"
          ],
          "@type": "org:Organization"
        }
      ],
      "orcid": "0000-0003-4340-610X",
      "@type": "foaf:Person"
    }
  ],
  "annotated": "2024-04-01T12:38:36.435607",
  "revised": "2024-04-01T12:38:36.435607",
  "issued": null,
  "firstIssued": "2022-07-26T17:45:55.421133",
  "releaseHistory": {
    "@id": "ark:/88434/mds2-2713.rel",
    "@type": [
      "nrdr:ReleaseHistory"
    ],
    "hasRelease": [
      {
        "version": "1.0.0",
        "issued": "2022-07-14",
        "@id": "ark:/88434/mds2-2713/pdr:v/1.0.0",
        "location": "https://data.nist.gov/od/id/ark:/88434/mds2-2713/pdr:v/1.0.0",
        "description": "initial release"
      },
      {
        "version": "1.1.0",
        "issued": "2022-07-14 00:00:00",
        "@id": "ark:/88434/mds2-2713/pdr:v/1.1.0",
        "location": "https://data.nist.gov/od/id/ark:/88434/mds2-2713/pdr:v/1.1.0",
        "description": "data update"
      },
      {
        "version": "1.2.0",
        "issued": "2022-07-14 00:00:00",
        "@id": "ark:/88434/mds2-2713/pdr:v/1.2.0",
        "location": "https://data.nist.gov/od/id/ark:/88434/mds2-2713/pdr:v/1.2.0",
        "description": "data update"
      },
      {
        "version": "1.2.1",
        "issued": "2022-07-14 00:00:00",
        "@id": "ark:/88434/mds2-2713/pdr:v/1.2.1",
        "location": "https://data.nist.gov/od/id/ark:/88434/mds2-2713/pdr:v/1.2.1",
        "description": "metadata update"
      },
      {
        "version": "1.3.0",
        "issued": "2022-07-14 00:00:00",
        "@id": "ark:/88434/mds2-2713/pdr:v/1.3.0",
        "location": "https://data.nist.gov/od/id/ark:/88434/mds2-2713/pdr:v/1.3.0",
        "description": "data update"
      }
    ]
  },
  "references": [
    {
      "@type": [
        "npg:Document"
      ],
      "@id": "#ref:10.1021/acs.iecr.2c02916",
      "refType": "IsSupplementTo",
      "location": "https://doi.org/10.1021/acs.iecr.2c02916",
      "_extensionSchemas": [
        "https://data.nist.gov/od/dm/nerdm-schema/bib/v0.7#/definitions/DCiteReference"
      ],
      "title": "Superancillary Equations for Nonpolar Pure Fluids Modeled with the PC-SAFT Equation of State",
      "issued": "2023-01-23",
      "citation": "Bell, I. H., & Deiters, U. K. (2023). Superancillary Equations for Nonpolar Pure Fluids Modeled with the PC-SAFT Equation of State. Industrial & Engineering Chemistry Research, 62(4), 1958\u00e2\u0080\u00931967. https://doi.org/10.1021/acs.iecr.2c02916\n"
    }
  ]
}