Reaction Network Generation and Evaluation for the Design of Biofuel Value Chains

Zusammenfassung

The present contribution addresses engineers and researchers in process systems engineering and computational chemistry. It provides a holistic approach to the design of biofuel synthesis value chains, consisting of several analytic stages. The model-based centers around the generation of reaction networks that head from substrates to desired products. The generation advances in in a formal manner, relying of fundamentals of chemistry, restrictable by empirical knowledge. By investigating the molecular structure of the network intermediates, quantitative statements on the selectivity of network reactions are derived. The networks are decomposed into elementary nodes, non-further decomposable sequences of reactions. Optimization-based techniques are employed to determine optimal synthesis pathways and biofuel blends. The employed evaluation criteria allow for deriving statements on techno-economic performance and network topology.

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