New Measurement and Analysis Methods for the Determination of Vapor-Liquid Equilibria in Reacting Systems.

Abstract:
Integrated reaction/separation processes have a number of advantages, like reduced installation and operating costs or higher selectivity and yields. One difficulty is the determination of physical properties for the design of such processes, in particular the vapor-liquid equilibria under reactive conditions. This thesis highlights the essential difficulties and possible solutions. A new experimental setup based on the flow-through method is presented. The analysis of the concentrations in both phases is accomplished in situ, using IR spectroscopy. To model and interpret the liquid phase spectra for concentration determination, an indirect spectral hard modeling method is used. Compared to established multivariate methods, which however cannot be used under reactive conditions, this approach is based on much fewer calibration spectra. Finally, aspects of efficient experimentation by use of optimum experimental design and most recent parameter estimation methods are discussed

Keywords:
Vapor-Liquid Equilibria, VLE, Reaction, Reactive Distillation, Flow-Through Method, IR Spectroscopy, Spectral Hard Modeling, Spectral Deconvolution, Automatic Modeling, Optimum Experimental Design, Parameter Estimation