Algorithms

Contents:

• Generalized Phase Equilibrium
  • Theory
  • Implementation
• Phase equilibria
  • Iterative Phase Equilibria
• Tracing (isobars and isotherms)
• VLLE
• VLLE @ constant pressure
• Critical curves & points
  • Pure Fluids
  • Mixtures
  • Pure fluid EOS with nonanalytic terms
  • Critical points

Information

The algorithms are written in a very generic way; they take an instance of a thermodynamic model, and the necessary derivatives are calculated from this model with automatic differentiation (or similar). In that way, implementing a model is all that is required to enable its use in the calculation of critical curves or to trace the phase equilibria. Determining the starting values, on the other hand, may require model-specific assistance, for instance with superancillary equations.