Automated Mechanism Reduction Algorithm Applied to Isoprene Chemistry

FORWOOD WISER, V. Faye McNeill, Daniel Westervelt, Arlene Fiore, Daven Henze, Siddhartha Sen, Columbia University

     Abstract Number: 59
     Working Group: Aerosol Chemistry

Abstract
Automated chemical mechanism reduction has been applied to complex combustion mechanisms in order to reduce the computational effort needed to run them. The isorpene atmospheric chemical mechanism is highly complex and is a good candidate for automated reduction due to the extensive use of reduced isoprene mechanisms, but no automated reduced mechanisms have been tested so far. In this work, the Caltech isoprene mechanism was reduced using an automated reguction algorithm. After additional manual adjustments, the resulting mechanism outperformned the published RACM isoprene mechanism while containing only 9 isoprene species and 17 reactions. This method shows significant promise in the development of mechanism reduction algorithms for atmospheric chemistry.