Group contribution equations of state. Prediction of material properties and description of non-ideal reactors

      Аннотация: Group contribution equations of state offer the great opportunity to calculate several thermodynamic properties without the need of experimental data. In this thesis two group contribution equations of state, the predictive Soave-Redlich-Kwong and the volume translated Peng-Robinson, could be thoroughly tested. The required calculations were performed with Matlab analysis software which allows not only that every step can be retraced but also a simple extension. While the first part of this thesis discusses the results, which were obtained for selected thermodynamic properties the second part deals with a possible application. Namely, simulations of bubble columns can be supported. Besides a proper model to describe material properties a reactor model is needed for the simulations. For this purpose, commonly used models, the axial dispersion model and the tanks-in-series model, were tested for homogenous systems and finally the latter mentioned one was selected for the treatment of two-phase reactors. From the promising results of the first simulations it can be concluded that the model might be well suited. However, a comparison with experimental data is outstanding.

Ключевые слова: equations of state, reactor model, Matlab