Previously developed kinetic and dynamic models of the hydroformylation of 1-dodecene in a thermomorphic multicomponent solvent system (TMS), consisting of DMF, n-decane, and hydroformylation products, were experimentally validated applying various operation modes, such as batch, semibatch, and perturbed batch operation. On the basis of experimentally obtained data, which cover a broad range of physical conditions, the parameters of the reaction kinetics were refined to give reliable model predictions as basis for rigorous process optimization. The improved model was used for dynamic optimization to obtain optimal trajectories (e.g., temperature and gas dosing fluxes versus reaction time), which maximize the selectivity to the desired linear aldehyde product. The predicted optimal trajectories were successfully validated in semibatch reactor experiments.
Pharmaceuticals in waters represent a worldwide problem of today. Advanced oxidation processes (AOPs) are being researched for elimination of the ecological hazard. Among the substances, the fluoroquinolone antibiotic lomefloxacin was selected for investigation in this study. Lomefloxacin (LOM) was found in the German river Erft. Near and far ultraviolet (UVA, UVC) radiation were used as AOPs and compared for efficiency depending on pH, water matrix, and catalysts. Chemical kinetics description revealed that UVC at pH 8-9 led to the fastest degradation of LOM. The catalysts hydrogen peroxide and titanium dioxide had only limited influence on the degradation rate. Seven novel transformation products were structurally identified by high-resolution higher-order mass spectrometry. Ecotoxicity of the novel and known compounds was assessed by quantitative structure-activity relationship (QSAR) analysis. In addition, irradiation time dependent minimal, and half-maximal inhibitory concentrations (MIC, IC 50 ) of LOM solutions were determined and suggested as ecotoxicological hazard indicators. From MIC and kinetic rate constants, the irradiation time required for compound and activity removal could be predicted.
Model-Based Determination of the Optimal Reaction Route for Integrated Multiphase ProcessesFor the optimal reactor design, the knowledge of the optimal reaction route is crucial. Model-based methods are superior since in complex reactions the intuitive identification of the optimal reaction route is mostly impossible. Using the hydroformylation of long chain olefins as an example, an optimal control-based method is presented which considers the possible recycling of chemical components in early stages of the design process. Thereby, not only the optimal reaction concept can be identified, but also requirements for the downstream separation processes can be derived.
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