Choose Redox

Redox offers the capability to specify all oxidation states for a chemical element. A sample code featuring a Redox field is available below.

{
  "params": {
    "thermodynamicFramework": "MSE (H3O+ ion)",
    "modelName": "testModel",
    "phases": [
      "liquid1",
      "vapor",
      "solid",
      "liquid2"
    ],
    "inflows": [
      {
        "name": "H2O"
      },
      {
        "name": "NACL"
      },
      {
        "name": "UREA"
      },
      {
        "name": "NH3"
      },
      {
        "name": "CO2"
      },
      {
        "name": "CACO3"
      },
      {
        "name": "Benzene"
      },
      {
        "name": "Ethanol"
      }
    ],
    "redox": {
      "enabled": "true",
      "subSystems": [
        {
          "name": "Chlorine",
          "enabled": false,
          "valenceStates": [
            {
              "name": "Cl(-1)",
              "enabled": true
            },
            {
              "name": "Cl(+1)",
              "enabled": false
            },
            {
              "name": "Cl(+7)",
              "enabled": true
            }
          ]
        },
        {
          "name": "Calcium",
          "enabled": true,
          "valenceStates": [
            {
              "name": "Ca(0)",
              "enabled": true
            },
            {
              "name": "Ca(+2)"
            }
          ]
        },
        {
          "name": "Nitrogen",
          "valenceStates": [
            {
              "name": "N(-3)",
              "enabled": true
            },
            {
              "name": "N(-2)"
            },
            {
              "name": "N(-1)",
              "enabled": true
            },
            {
              "name": "N",
              "enabled": true
            },
            {
              "name": "N(+1)",
              "enabled": true
            },
            {
              "name": "N(+2)"
            },
            {
              "name": "N(+3)",
              "enabled": true
            },
            {
              "name": "N(+4)"
            },
            {
              "name": "N(+5)",
              "enabled": true
            }
          ]
        }
      ]
    }
  }
}

The Redox field is optional for generating .dbs files.

If Redox is enabled, the "subSystems" object becomes mandatory. Within this object, users must include the name along with a list of all valence states.

redox	always required	type
subSystems	✔️	Array of JSON Object

Subsystem properties

subSystems	always required	type
name	✔️	String
valenceStates	✔️	Array of JSON Object

Enabling a subSystem element automatically enables all of its valence states by default.

To disable specific valence states, the user must explicitly set "enabled": false.

Please refer to Redox Query for information on element availability and its valence states. The output of a Redox Query can be directly inserted into the JSON input for generating .dbs files, as the JSON structure of both datasets is identical.

The JSON object of Redox and its internal JSON objects can be enabled or disabled using "enabled" Keyword