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FeOs v0.9.0
FeOs v0.9.0
  • Installation
  • Help & Feedback

Python

  • Tutorials
    • Utility
      • Working with SI-units
      • On Dual Numbers in FeOs
    • Equations of state
      • Working with parameters
      • Pure substance phase diagrams
      • Entropy scaling of pure substances
      • Implementing an equation of state in python
    • Density functional theory
      • Surface tension using PC-SAFT Helmholtz energy functionals
  • Recipes
    • Critical point of a pure substance
    • Vapor pressure and boiling temperature of a pure substance
    • Phase equilibrium of a pure substance
    • Phase diagram of a pure substance
    • Phase equilibria including derivatives
    • Surface tension of a pure substance
    • Surface tension diagram of a pure substance
  • API
    • Parameter handling
      • feos.Parameters
        • feos.Parameters.__init__
        • feos.Parameters.from_json
        • feos.Parameters.from_multiple_json
        • feos.Parameters.from_records
        • feos.Parameters.new_binary
        • feos.Parameters.new_pure
        • feos.Parameters.to_json_str
      • feos.GcParameters
        • feos.GcParameters.__init__
        • feos.GcParameters.from_json_segments
        • feos.GcParameters.from_json_smiles
        • feos.GcParameters.from_segments
        • feos.GcParameters.from_smiles
      • feos.Identifier
        • feos.Identifier.__init__
      • feos.IdentifierOption
        • feos.IdentifierOption.__init__
      • feos.PureRecord
        • feos.PureRecord.__init__
        • feos.PureRecord.from_json
        • feos.PureRecord.from_json_str
        • feos.PureRecord.to_dict
        • feos.PureRecord.to_json_str
      • feos.SegmentRecord
        • feos.SegmentRecord.__init__
        • feos.SegmentRecord.from_json
        • feos.SegmentRecord.from_json_str
        • feos.SegmentRecord.to_dict
        • feos.SegmentRecord.to_json_str
      • feos.BinaryRecord
        • feos.BinaryRecord.__init__
        • feos.BinaryRecord.from_json_str
        • feos.BinaryRecord.to_dict
        • feos.BinaryRecord.to_json_str
      • feos.BinarySegmentRecord
        • feos.BinarySegmentRecord.__init__
        • feos.BinarySegmentRecord.from_json_str
        • feos.BinarySegmentRecord.to_dict
        • feos.BinarySegmentRecord.to_json_str
      • feos.ChemicalRecord
        • feos.ChemicalRecord.__init__
        • feos.ChemicalRecord.from_json
        • feos.ChemicalRecord.from_json_str
        • feos.ChemicalRecord.from_smiles
        • feos.ChemicalRecord.to_json_str
      • feos.SmartsRecord
        • feos.SmartsRecord.__init__
        • feos.SmartsRecord.from_json
        • feos.SmartsRecord.from_json_str
        • feos.SmartsRecord.to_json_str
    • Equations of state
      • feos.EquationOfState
        • feos.EquationOfState.__init__
        • feos.EquationOfState.dippr
        • feos.EquationOfState.epcsaft
        • feos.EquationOfState.gc_pcsaft
        • feos.EquationOfState.ideal_gas
        • feos.EquationOfState.joback
        • feos.EquationOfState.max_density
        • feos.EquationOfState.multiparameter
        • feos.EquationOfState.multiparameter_ideal_gas
        • feos.EquationOfState.pcsaft
        • feos.EquationOfState.peng_robinson
        • feos.EquationOfState.pets
        • feos.EquationOfState.python_ideal_gas
        • feos.EquationOfState.python_residual
        • feos.EquationOfState.saftvrmie
        • feos.EquationOfState.saftvrqmie
        • feos.EquationOfState.second_virial_coefficient
        • feos.EquationOfState.second_virial_coefficient_temperature_derivative
        • feos.EquationOfState.third_virial_coefficient
        • feos.EquationOfState.third_virial_coefficient_temperature_derivative
        • feos.EquationOfState.uvtheory
      • feos.Contributions
        • feos.Contributions.__init__
      • feos.Verbosity
        • feos.Verbosity.__init__
      • feos.State
        • feos.State.__init__
        • feos.State.chemical_potential
        • feos.State.chemical_potential_contributions
        • feos.State.compressibility
        • feos.State.critical_point
        • feos.State.critical_point_binary
        • feos.State.critical_point_pure
        • feos.State.d2p_drho2
        • feos.State.d2p_dv2
        • feos.State.dc_v_dt
        • feos.State.diffusion
        • feos.State.diffusion_reference
        • feos.State.dln_phi_dnj
        • feos.State.dln_phi_dp
        • feos.State.dln_phi_dt
        • feos.State.dmu_dni
        • feos.State.dmu_dt
        • feos.State.dp_dni
        • feos.State.dp_drho
        • feos.State.dp_dt
        • feos.State.dp_dv
        • feos.State.ds_dt
        • feos.State.enthalpy
        • feos.State.entropy
        • feos.State.gibbs_energy
        • feos.State.grueneisen_parameter
        • feos.State.helmholtz_energy
        • feos.State.henrys_law_constant
        • feos.State.henrys_law_constant_binary
        • feos.State.internal_energy
        • feos.State.is_stable
        • feos.State.isenthalpic_compressibility
        • feos.State.isentropic_compressibility
        • feos.State.isothermal_compressibility
        • feos.State.joule_thomson
        • feos.State.ln_diffusion_reduced
        • feos.State.ln_phi
        • feos.State.ln_phi_pure_liquid
        • feos.State.ln_symmetric_activity_coefficient
        • feos.State.ln_thermal_conductivity_reduced
        • feos.State.ln_viscosity_reduced
        • feos.State.mass
        • feos.State.mass_density
        • feos.State.massfracs
        • feos.State.molar_enthalpy
        • feos.State.molar_entropy
        • feos.State.molar_gibbs_energy
        • feos.State.molar_helmholtz_energy
        • feos.State.molar_internal_energy
        • feos.State.molar_isobaric_heat_capacity
        • feos.State.molar_isochoric_heat_capacity
        • feos.State.partial_molar_enthalpy
        • feos.State.partial_molar_entropy
        • feos.State.partial_molar_volume
        • feos.State.pressure
        • feos.State.pressure_contributions
        • feos.State.residual_molar_helmholtz_energy_contributions
        • feos.State.specific_enthalpy
        • feos.State.specific_entropy
        • feos.State.specific_gibbs_energy
        • feos.State.specific_helmholtz_energy
        • feos.State.specific_internal_energy
        • feos.State.specific_isobaric_heat_capacity
        • feos.State.specific_isochoric_heat_capacity
        • feos.State.speed_of_sound
        • feos.State.spinodal
        • feos.State.stability_analysis
        • feos.State.structure_factor
        • feos.State.thermal_conductivity
        • feos.State.thermal_conductivity_reference
        • feos.State.thermal_expansivity
        • feos.State.thermodynamic_factor
        • feos.State.total_mass
        • feos.State.total_molar_weight
        • feos.State.tp_flash
        • feos.State.viscosity
        • feos.State.viscosity_reference
      • feos.StateVec
        • feos.StateVec.__init__
        • feos.StateVec.molar_enthalpy
        • feos.StateVec.molar_entropy
        • feos.StateVec.specific_enthalpy
        • feos.StateVec.specific_entropy
        • feos.StateVec.to_dict
      • feos.PhaseEquilibrium
        • feos.PhaseEquilibrium.__init__
        • feos.PhaseEquilibrium.boiling_temperature
        • feos.PhaseEquilibrium.bubble_point
        • feos.PhaseEquilibrium.dew_point
        • feos.PhaseEquilibrium.heteroazeotrope
        • feos.PhaseEquilibrium.pure
        • feos.PhaseEquilibrium.tp_flash
        • feos.PhaseEquilibrium.vapor_pressure
        • feos.PhaseEquilibrium.vle_pure_comps
      • feos.PhaseDiagram
        • feos.PhaseDiagram.__init__
        • feos.PhaseDiagram.binary_vle
        • feos.PhaseDiagram.binary_vlle
        • feos.PhaseDiagram.bubble_point_line
        • feos.PhaseDiagram.dew_point_line
        • feos.PhaseDiagram.lle
        • feos.PhaseDiagram.par_pure
        • feos.PhaseDiagram.pure
        • feos.PhaseDiagram.spinodal
        • feos.PhaseDiagram.to_dict
    • Classical density functional theory
      • feos.HelmholtzEnergyFunctional
        • feos.HelmholtzEnergyFunctional.__init__
        • feos.HelmholtzEnergyFunctional.fmt
        • feos.HelmholtzEnergyFunctional.gc_pcsaft
        • feos.HelmholtzEnergyFunctional.pcsaft
        • feos.HelmholtzEnergyFunctional.pets
        • feos.HelmholtzEnergyFunctional.saftvrqmie
      • feos.PlanarInterface
        • feos.PlanarInterface.__init__
        • feos.PlanarInterface.entropy
        • feos.PlanarInterface.entropy_density
        • feos.PlanarInterface.from_density_profile
        • feos.PlanarInterface.from_pdgt
        • feos.PlanarInterface.from_tanh
        • feos.PlanarInterface.interfacial_enrichment
        • feos.PlanarInterface.interfacial_thickness
        • feos.PlanarInterface.internal_energy
        • feos.PlanarInterface.relative_adsorption
        • feos.PlanarInterface.residual
        • feos.PlanarInterface.solve
      • feos.SurfaceTensionDiagram
        • feos.SurfaceTensionDiagram.__init__
      • feos.ExternalPotential
        • feos.ExternalPotential.CustomLJ93
        • feos.ExternalPotential.CustomSteele
        • feos.ExternalPotential.DoubleWell
        • feos.ExternalPotential.FreeEnergyAveraged
        • feos.ExternalPotential.HardWall
        • feos.ExternalPotential.LJ93
        • feos.ExternalPotential.SimpleLJ93
        • feos.ExternalPotential.Steele
        • feos.ExternalPotential.__init__
      • feos.Geometry
        • feos.Geometry.__init__
      • feos.Pore1D
        • feos.Pore1D.__init__
        • feos.Pore1D.initialize
      • feos.Pore2D
        • feos.Pore2D.__init__
        • feos.Pore2D.initialize
      • feos.Pore3D
        • feos.Pore3D.__init__
        • feos.Pore3D.initialize
      • feos.Adsorption1D
        • feos.Adsorption1D.__init__
        • feos.Adsorption1D.adsorption_isotherm
        • feos.Adsorption1D.desorption_isotherm
        • feos.Adsorption1D.equilibrium_isotherm
        • feos.Adsorption1D.phase_equilibrium
      • feos.Adsorption3D
        • feos.Adsorption3D.__init__
        • feos.Adsorption3D.adsorption_isotherm
        • feos.Adsorption3D.desorption_isotherm
        • feos.Adsorption3D.equilibrium_isotherm
        • feos.Adsorption3D.phase_equilibrium
      • feos.PairCorrelation
        • feos.PairCorrelation.__init__
        • feos.PairCorrelation.entropy
        • feos.PairCorrelation.entropy_density
        • feos.PairCorrelation.internal_energy
        • feos.PairCorrelation.residual
        • feos.PairCorrelation.solve
      • feos.SolvationProfile
        • feos.SolvationProfile.__init__
        • feos.SolvationProfile.entropy
        • feos.SolvationProfile.entropy_density
        • feos.SolvationProfile.internal_energy
        • feos.SolvationProfile.residual
        • feos.SolvationProfile.solve
      • feos.FMTVersion
        • feos.FMTVersion.__init__
      • feos.DFTSolver
        • feos.DFTSolver.__init__
        • feos.DFTSolver.anderson_mixing
        • feos.DFTSolver.newton
        • feos.DFTSolver.picard_iteration
    • Automatic differentiation
      • feos.vapor_pressure_derivatives
      • feos.liquid_density_derivatives
      • feos.equilibrium_liquid_density_derivatives
      • feos.bubble_point_pressure_derivatives
      • feos.dew_point_pressure_derivatives

Rust

  • API

Theory

  • Equations of state
    • Properties
    • Stability and critical points
  • Classical density functional theory
    • Euler-Lagrange equation
    • Functional derivatives
    • DFT solvers
    • Derivatives of density profiles
    • Enthalpy of adsorption and the Clausius-Clapeyron relation
    • Ideal gas properties
    • Predictive density gradient theory
  • Models
    • Hard spheres
    • Association
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feos.PhaseDiagram.bubble_point_line¶

static PhaseDiagram.bubble_point_line(eos, molefracs, min_temperature, npoints, critical_temperature=None, max_iter_inner=None, max_iter_outer=None, tol_inner=None, tol_outer=None, verbosity=None)¶

Calculate the bubble point line of a mixture with given composition.

In the resulting phase diagram, the liquid states correspond to the bubble point line while the vapor states contain the corresponding equilibrium states at different compositions.

Parameters:
  • eos (Eos) – The equation of state.

  • molefracs (np.ndarray[float]) – The composition of the liquid phase.

  • min_temperature (SINumber) – The lower limit for the temperature.

  • npoints (int) – The number of points.

  • critical_temperature (SINumber, optional) – An estimate for the critical temperature to initialize the calculation if necessary. For most components not necessary. Defaults to None.

  • max_iter_inner (int, optional) – The maximum number of inner iterations in the bubble/dew point iteration.

  • max_iter_outer (int, optional) – The maximum number of outer iterations in the bubble/dew point iteration.

  • tol_inner (float, optional) – The solution tolerance in the inner loop of the bubble/dew point iteration.

  • tol_outer (float, optional) – The solution tolerance in the outer loop of the bubble/dew point iteration.

  • verbosity (Verbosity, optional) – The verbosity of the bubble/dew point iteration.

Return type:

PhaseDiagram

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  • feos.PhaseDiagram.bubble_point_line
    • PhaseDiagram.bubble_point_line()