Analysis of Fluid-Fluid Reaction Systems with Reactions in Both Phases

Developing mathematical models for chemical reaction systems is essential for analysis, development, design, optimization and control of chemical, or biochemical industrial processes. Nowadays, more and more companies across the world have to deal with innovative concepts such as the Sustainable Chemistry (or "Green Chemistry"), which particularly require good knowledge of chemical reactions systems. Well-defined chemical operations involved in a process lead to its efficiency, energy saving and an improvement of the product quality. Furthermore, plants adopting this new philosophy minimize their byproduct production and pollutant formation. This master thesis works on developing a methodology for analysis and kinetic modeling of chemical reaction systems. In this present study, the case where chemical reactions take place in both phases of a heterogeneous biphasic fluid-fluid (F-F) reactor under isothermal conditions is considered. In order to model homogeneous or heterogeneous (F-F) chemical systems, a new approach called “Extent-based Incremental Identification” has recently been developed by the Laboratoire d’Automatique (EPFL). In contrast to the commonly used simultaneous approach, this extent-based incremental approach can compute parameters corresponding to reaction and mass transfer rates individually for each reaction and mass transfer laws, and also does not require prior postulation or knowledge of rate laws. This particular case is an extension of the dissertation done by Nirav Bhatt [1], which considers a heterogeneous chemical reaction system with reactions in one of the phases with steady state mass-transfer between the phases, and work done by Michael Amrhein [2], who developed a linear transformation that computed the extents of reaction from the numbers of moles in homogeneous reaction systems, with inlet and outlet streams. [1] Nirav Bhatt, EPFL Diss. n° 5028 (2011) [2] Amrhein et al., AIChE J. 56 (2010), 2873-2886