COBRA: a computational brewing application for predicting the molecular composition of organic aerosols.

ABSTRACT: Atmospheric organic aerosols (OA) represent a significant fraction of airborne particulate matter and can impact climate, visibility, and human health. These mixtures are difficult to characterize experimentally due to their complex and dynamic chemical composition. We introduce a novel Computational Brewing Application (COBRA) and apply it to modeling oligomerization chemistry stemming from condensation and addition reactions in OA formed by photooxidation of isoprene. COBRA uses two lists as input: a list of chemical structures comprising the molecular starting pool and a list of rules defining potential reactions between molecules. Reactions are performed iteratively, with products of all previous iterations serving as reactants for the next. The simulation generated thousands of struct

SUBMITTER: Fooshee DR 

PROVIDER: S-EPMC3385869 | biostudies-literature | 2012 Jun

REPOSITORIES: biostudies-literature