文摘
A modeling-based strategy is disclosed for identifying reaction conditions for the safe and effective scale-up of highly energetic hydrogenation reactions. The model was developed within Scale-up Systems鈥檚 DynoChem 2011 and takes under consideration the kinetics of the reaction, the reactor heat transfer capabilities, and the degree of mass transfer. Fourier transform infrared spectroscopy (FT-IR), heat flow, and H2 uptake data were used to determine the reaction kinetics that were found to be most accurately described by a Langmuir鈥揌inshelwood type model. The scale-up model was validated within our kilo-laboratory using a 5 L reactor.