Add Kinetics

Kinetic reactions and their rate constants can be incorporated into the chemistry file using the "kinetics" field. The OLI Engine supports two types of kinetics: Arrhenius and user-defined. These are derived from the Reaction Kinetics (section 1.11) and Non-standard Rate Law (section 1.11.2) in the OLI Studio user manual.

Below is a sample code featuring kinetics.

{
  "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"
      }
    ],
    "kinetics": {
      "enabled": true,
      "data": [
        {
          "enabled": true,
          "reaction": "2NH3AQ+CO2AQ=UREAAQ+H2O",
          "rateSpecification": "Arrhenius",
          "comment": "decide rate type names std/arrhenious vs user-defined/spec",
          "rateData": [
            {
              "name": "KF",
              "value": 2000.0,
              "enabled": true
            },
            {
              "name": "AR",
              "value": 1.2e-4,
              "enabled": true
            },
            {
              "name": "BR",
              "value": 3480.78
            },
            {
              "name": "ER1",
              "value": 2.0
            },
            {
              "name": "ER2",
              "value": 1.0
            },
            {
              "name": "EP1",
              "value": 1.0
            },
            {
              "name": "EP2",
              "value": 0.0
            }
          ]
        },
        {
          "enabled": true,
          "reaction": "NH3AQ+H2O=NH4ION+OHION",
          "rateSpecification": "user-defined",
          "comment": "decide rate type names std/arrhenious vs user-defined/spec",
          "rateData": [
            {
              "name": "FXRATE",
              "value": "LNH3AQ+ANH3AQ+LH2O+AH2O",
              "enabled": true
            },
            {
              "name": "RXRATE",
              "value": "LNH4ION+ANH4ION+LOHION+AOHION",
              "enabled": true
            },
            {
              "name": "KF1",
              "value": 3.0,
              "enabled": true
            },
            {
              "name": "KR1",
              "value": "KF1/KEQ",
              "enabled": true
            }
          ],
          "rate": "(KF1*EXP(FXRATE)-KR1*EXP(RXRATE))*VOLLIQ/1000"
        }
      ]
    }
  }
}

The "data" JSON object is always required when utilizing kinetics.

kinetics
always required
type

data

JSON Object

Within "data" object, the following input fields must be included.

data
always required
type

reaction

String

rateSpecification

String

rateData

Array of JSON Object

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