State Function-Based Flash Specifications for Open Systems in the
Absence or Presence of Chemical Reactions
Abstract
Diverse engineering fields request flash calculations like isothermal
flash, isenthalpic flash, and isentropic flash. They can be cast as
minimization of a thermodynamic state-function and solved by Michelsen’s
Q-function approach. Flash calculations for open systems, i.e. systems
where chemical potentials are specified instead of the mole numbers for
some components, also belong to this scope. By analyzing the
construction of Q-functions through Legendre transforms, we extend this
approach to the flash for open systems in the absence or presence of
chemical reactions, resulting in general formulations for various
specifications. For systems without reactions, the classical framework
using mole numbers as independent variables is employed; for those with
reactions, the modified-RAND framework is employed. We present examples
for open systems at constant temperature and pressure. Using the
Q-function minimization, we can solve multicomponent non-reactive or
reactive systems at a specified chemical potential with quadratic
convergence over a wide range of conditions.