Equations of State (EoS)

• Bulk Properties
  • Example model
  • Properties function of Volume and Temperature \(\left(V, T \right)\)
    • Pressure
    • Logarithm of fugacity coefficients \(ln \, \phi(\vec{n},V,T)\)
    • Residual Helmholtz free energy \(A^r(\vec{n},V,T)\)
    • Residual Gibbs free energy \(G^r(\vec{n}, V, T)\)
    • Residual enthalpy \(H^r(\vec{n}, V, T)\)
    • Residual internal energy \(U^r(\vec{n}, V, T)\)
    • Residual entropy \(S^r(\vec{n}, V, T)\)
    • Residual heat capacity at constant volume \(C_V^r(\vec{n}, V, T)\)
    • Residual heat capacity at constant pressure \(C_P^r(\vec{n}, V, T)\)
  • Properties function of Pressure and Temperature \(\left(P, T \right)\)
    • Volume
    • Logarithm of fugacity coefficients \(ln \, \phi(\vec{n},P,T)\)
• Cubic Equations of State
  • Generic Cubic Equation of State
  • Peng-Robinson (1976)
  • Peng-Robinson (1978)
  • Soave-Redlich-Kwong
  • RKPR
  • Predictive Soave-Redlich-Kwong (PSRK)
    • Using ugropy to retrieve PSRK functional groups
  • Mixing Rules
    • Quadratic mixing rule (QMR)
    • QMRTD: QMR with temperature dependence of \(k_{ij}\)
    • Huron-Vidal mixing rule
    • Modified Huron-Vidal mixing rule (MHV)
    • Huron-Vidal Coupled with NRTL Mixing Rule
• Multifluid Equations of State
  • Gerg2008
    • Things to be careful about
      • Multiple volume roots
• Phase Equilibrium Calculations
  • More calculations
    • Calculating an isotherm
    • Calculate a saturation pressure
      • Pure compound
      • Mixture
    • Pxy diagram for a mixture
    • Flash calculation
    • Phase envelopes
      • Model definition
      • PT phase envelope calculation
      • Px phase envelopes
      • Tx phase envelopes
    • Critical lines
      • Calculation of critical points
      • Calculation of critical lines
    • Stability analysis
    • Pure components saturation lines
    • Three-phase envelopes
• GPEC (Global Phase Equilibrium Calculations)
  • Binary Systems Diagrams
    • Global Phase Equilibria Diagram (GPED)
      • Plotting diagrams
      • Plotting isotherms (Pxy diagrams)
      • Plot isobaric (Txy) diagrams
• Fitting Equations of State
  • Fitting interaction parameters of binary systems
    • Data structure
    • Default model prediction
      • Calculation of Pxy diagrams
    • Definition of the optimization problem
      • Model setter function
    • Optimization result
      • Obtain the fitted model
      • Make predictions
    • Another example