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
            }
          ]
        }
      ]
    }
  }
}

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

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