| Computational & Kinetic Modeling Of C3 Oxidation Over Bifunctional Catalysts | ||
| Martin Sanborn1, Joseph T. Golab2, Mark Cesa3, Jeffery S. Logsdon4 and James Brazdil2, (1)INEOS Nitriles, 3030 Warrenville Rd, Suite 650, Lisle, IL 60532, (2)INEOS Technologies, 150 W Warrenville Rd, Naperville, IL 60563, (3)INEOS Nitriles, 150 W. Warrenville Rd, Naperville, IL 60563, (4)INEOS Nitriles, 3030 Warrenville Rd, Suite 650, Lisle, IL 60653 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. Extended Abstract Status: Not Uploaded | ||