(632g) Computational & Kinetic Modeling Of C3 Oxidation Over Bifunctional Catalysts

Cesa, M., INEOS Nitriles
Logsdon, J. S., INEOS Nitriles
Brazdil, J., INEOS Technologies

The selective oxidation of propylene via heterogeneous catalysts is one of the most successful commercial processes to produce acrylic acid (CH2CHCOOH). The application of molecular modeling and simulation technologies can help understand how a catalyst can control the reactivity of the system toward desired products from a process in which multiple products are possible.