Martin Sanborn1, Joseph T. Golab2, Mark Cesa1, Jeffery S. Logsdon1, and James Brazdil2. (1) INEOS Nitriles, 3030 Warrenville Rd, Suite 650, Lisle, IL 60532, (2) INEOS Technologies, 150 W Warrenville Rd, Naperville, IL 60563
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.