calc_liquid_component_fugacity

Instructions

This function calculates the fugacity of single-liquid component using different equation of states (EOS) including Peng-Robinson (PR), Soave-Redlich-Kwong (SRK), Redlich-Kwong (RK), and van der Waals (vdW). The fugacity is calculated based on the EOS used for the gas phase and Poynting correction.

Input Schema

Name	Required	Description	Default
`component`	Yes	Component name and properties
`eos_model`	No	EOS model to use, e.g., 'SRK', 'PR'	SRK
`liquid_fugacity_mode`	No	Mode for liquid fugacity calculation, 'EOS' or 'Poynting'	EOS
`pressure`	Yes	Pressure of the system
`solver_method`	No	Solver method for fugacity calculation, e.g., 'least-square method', 'fsolve', 'root'	ls
`temperature`	Yes	Temperature of the system

Input Schema (JSON Schema)

{
  "$defs": {
    "Component": {
      "description": "Component model for input validation",
      "properties": {
        "formula": {
          "description": "Chemical formula of the component",
          "title": "Formula",
          "type": "string"
        },
        "mole_fraction": {
          "default": 1,
          "description": "Mole fraction of the component in a mixture, if applicable",
          "title": "Mole Fraction",
          "type": "number"
        },
        "name": {
          "description": "Name of the component",
          "title": "Name",
          "type": "string"
        },
        "state": {
          "description": "State of the component: 'g' for gas, 'l' for liquid, 's' for solid",
          "enum": [
            "g",
            "l",
            "s"
          ],
          "title": "State",
          "type": "string"
        }
      },
      "required": [
        "name",
        "formula",
        "state"
      ],
      "title": "Component",
      "type": "object"
    },
    "Pressure": {
      "description": "Pressure model for input validation",
      "properties": {
        "unit": {
          "description": "Pressure unit, e.g., 'bar', 'atm', 'Pa'",
          "title": "Unit",
          "type": "string"
        },
        "value": {
          "description": "Pressure value",
          "title": "Value",
          "type": "number"
        }
      },
      "required": [
        "value",
        "unit"
      ],
      "title": "Pressure",
      "type": "object"
    },
    "Temperature": {
      "description": "Temperature model for input validation",
      "properties": {
        "unit": {
          "description": "Temperature unit, e.g., 'K', 'C', 'F'",
          "title": "Unit",
          "type": "string"
        },
        "value": {
          "description": "Temperature value",
          "title": "Value",
          "type": "number"
        }
      },
      "required": [
        "value",
        "unit"
      ],
      "title": "Temperature",
      "type": "object"
    }
  },
  "properties": {
    "component": {
      "$ref": "#/$defs/Component",
      "description": "Component name and properties",
      "title": "Component"
    },
    "eos_model": {
      "default": "SRK",
      "description": "EOS model to use, e.g., 'SRK', 'PR'",
      "enum": [
        "PR",
        "SRK",
        "RK",
        "vdW"
      ],
      "title": "Eos Model",
      "type": "string"
    },
    "liquid_fugacity_mode": {
      "default": "EOS",
      "description": "Mode for liquid fugacity calculation, 'EOS' or 'Poynting'",
      "enum": [
        "EOS",
        "Poynting"
      ],
      "title": "Liquid Fugacity Mode",
      "type": "string"
    },
    "pressure": {
      "$ref": "#/$defs/Pressure",
      "description": "Pressure of the system",
      "title": "Pressure"
    },
    "solver_method": {
      "default": "ls",
      "description": "Solver method for fugacity calculation, e.g., 'least-square method', 'fsolve', 'root'",
      "enum": [
        "ls",
        "fsolve",
        "root"
      ],
      "title": "Solver Method",
      "type": "string"
    },
    "temperature": {
      "$ref": "#/$defs/Temperature",
      "description": "Temperature of the system",
      "title": "Temperature"
    }
  },
  "required": [
    "component",
    "temperature",
    "pressure"
  ],
  "type": "object"
}

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Instructions

Input Schema

Input Schema (JSON Schema)

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