(376e) Construction, Analysis, and Modeling of Complex Reaction Networks Using RING

Chemicals and fuels can be produced from hydrocarbon and biomass-derived sources in a plethora of synthetic routes involving several thermochemical steps and spanning a variety of chemistries. As a result, the reaction network of all possible synthesis steps can be large enough to preclude manual enumeration. Each individual reaction system in any route, in turn, can be composed of a complex network of elementary reactions. We use our computational tool, RING [1], for constructing, querying, and modeling such networks.

RING can construct the reaction network of any chemistry pertaining to hydrocarbons and oxygenates, based on user-specified reaction rules input using an English-like language. Further, RING provides post-processing features such as network querying for pathway and mechanism identification, and isomer lumping. In addition, new extensions have been incorporated to perform (a) on-the-fly thermochemistry calculation using group additivity and electronic property calculation using computational chemistry packages, and (b) kinetic modeling of the constructed network.

Application of these new features to several examples including (i) synthesis analysis of desirable fatty alcohols from bio-derived oxygenates for non-ionic surfactants production, and (ii) mechanism identification of decanone/decane pyrolysis and methanol-to-hydrocarbons processes will be presented and discussed.

[1] Rangarajan, S.; Bhan, A.; Daoutidis, P. Rule-based generation of thermochemical routes to biomass conversion, Industrial & Engineering Chemistry Research 2010, 49 (21), 10459-10470