Subprojekt GV1: Mass spectrometric investigation of reaction mechanisms in flow reactors

The main objective of the project is the experimental investigation of the underlying reaction mechanisms of the fuel-rich conversion of various fuels in multifunctional chemical and energy conversion processes. Data resulting from measurements performed at pressures above 1 bar in a flow reactor are used to elucidate and validate the reaction mechanisms. The experiments target the partial oxidation of methane, dimethyl ether, n-heptane, ethanol, and their mixtures to useful chemicals. After fuel conversion in the flow reactor, the composition of the product gases is determined using high-resolution mass spectrometry and GC-MS, and compared to the results of simulated gas compositions. Through systematic and in later stages of the project model-directed variations of the process conditions the measurements and models progress in a pressure, temperature, and stoichiometry regime that has not been studied intensively, yet. Within the framework of the research group, data are exchanged with projects GV2, GM1 and GM3 to advance the common model development and validation.

Flow reactor measurements are particularly suited to investigate reaction conditions which have been optimized to increase the yield of a specific target chemical. Staged reaction conditions, for example implemented through addition of an additive along the reaction path, offer additional reaction parameters for process optimization. In cooperation with project GM3 this approach will be used to develop predictive, optimized reaction processes.

One of the general questions related to polygeneration strategies is if it is possible to conserve exergy in the product gas of a motor. Endothermic reactions with a volume reduction appear as particular promising pathways to achieve this goal. Selected reactions of this type will be studied in the flow reactor and accessed in cooperation with project GM2 with regard to their potential as exergy storage strategy.

Because the flow reactor is a particularly fast and reliable experiment, it will be used as test bed to implement and calibrate the GC-MS gas analysis. Subsequently, the gas analytical tools will be transferred to other projects within the research group, in particular to detect the gas composition of the product gases of the motors in project MM2.