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"
        }
      ]
    }
  }
}

Kinetics is an optional field for generating .dbs files.

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

Please refer to section 1.11, "Reaction Kinetics," and section 1.11.2, "Non-standard Rate Law," in the OLI Studio manual for more information on reactions and user-defined equations.

Refer to Kinetics Query for information on species and equilibrium reactions.

In the "rateSpecification", either "Arrhenius" for standard rate law or "user-defined" for non-standard rate law is required.

Kinetics and its internal JSON objects can be enabled or disabled using "enabled" Keyword.