Some examples of modeling in chemical engineering: thermal treatment of polymers, phase equilibrium calculations and process design

Presentation submitted to PSE Seminar, Chemical Engineering Department, Center for Advanced Process Design-making (CAPD), Carnegie Mellon University, Pittsburgh (USA), October 2012.

The presentation is divided in three main parts. First of all, we will review some concepts for the kinetic modeling of thermal treatment and thermal degradation (pyrolysis and combustion) of polymer mixtures presenting multiple and overlapped processes (e.g. crosslinked and foamed polymer mixtures), studied by differential scanning calorimetry (DSC) and by thermogravimetric analysis (TGA), respectively. In a second part, we will check some of the problems and limitations of the phase equilibrium calculations, especially in complex systems (LL, LLL, LS, LV), and some new strategies to avoid them based mainly on the analysis of the Gibbs Energy of Mixing function. Finally, there are some examples of simulation-optimization approaches for process design: distillation columns, internally heat integrated distillation columns (HIDiC), and absorption systems (including in this last case, life cycle assessment). A complete list of references about the three topics is also included at the end.