A JSON-based file format for the exchange of thermo-physical model parameters

We present a proof-of-concept, JSON-based, vendor-independent file format for the exchange of thermo-physical model parameters. You can try it out in this browser-based demo tool.

We started from what is already avaiable: the IK-CAPE PPDX format, a vendor-independent file format for the exchange of thermo-physical property data and model parameters.

But although IK-CAPE PPDX was developed in 1997, it looks a lot like it’s still the 1970‘s:

sample IK-CAPE PPDX file

Its shortcomings are:

  1. It is a soup of data, thermo set-up and parameters; BTW for experimental data we now have ThermoML, an XML-based, IUPAC-backed standard;
  2. It’s ALL UPPERCASE !
  3. And it looks like it’s punched on a card: it is a text file, 80-columns wide, totally unstructured, write-your-own parser type of affair.

But then XML is so 2000-ish, so we propose to update IKC-PPDX adding a JSON format variant.

Also to make things tidier, we restrict it to the exchange of thermo-physical parameters, and we exclude data and thermo set-up.

Our proof-of-concept JSON-based file format divides the thermo-physical model parameters in four groups:

  1. Pure scalars, for pure component constant parameters
  2. Pure vectors, for pure component T and/or P dependent parameters
  3. Binary scalars, for binary constant parameters
  4. Binary vectors, for binary T and/or P dependent parameters

Here is the JSON schema.

And here is the simplest possible sample JSON file, with only one pure component scalar parameter:

{
  "components": [
    {
      "cid": "H2O",
      "name": "water",
      "cas": "1-11-111",
      "formula": "H2O"
    }
  ],
  "pure_scalar": [
    {
      "name": "PC",
      "parameters": [
        {
          "cid": "H2O",
          "value": 3800000
        }
      ]
    }
  ]
}

Get the JSON schema, the sample JSON files and the source code of the demo from the gitlab repo here.

avatar

About paolog

homo technologicus cynicus
This entry was posted in Chemeng, Philosophy, Uncategorized and tagged , . Bookmark the permalink.

Leave a Reply

Your email address will not be published. Required fields are marked *