Even though biomass is attracting increasing interest as a raw material in the chemical and the fuel industries, only few biobased production processes are yet established. At the same time a lot of new catalytic routes are proposed, but their potential in biorefinery applications is hard to predict. Reaction network flux analysis (RNFA) is introduced as a novel, rapid screening method which bridges the gap between chemo‐ or biocatalysis and process design by (1) systematically identifying and (2) subsequently analyzing and ranking the large number of alternative reaction pathways based on limited data. This optimization‐based method helps to detect promising production routes as well as bottlenecks in possible pathways. The potential and the application of the RNFA methodology will be demonstrated by means of a case study for the production of the potential biofuel 3‐methyl‐tetrahydrofuran (3‐MTHF) from the platform chemical itaconic acid (IA). © 2011 American Institute of Chemical Engineers AIChE J, 58: 1788–1801, 2012

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A large number of alternative fuel molecules based on lignocellulosic biomass have been proposed recently, but a reliable evaluation of their economic potential is challenging due to the limited data available. A rapid screening methodology, Reaction Network Flux Analysis (RNFA), has been suggested to screen a large number of future reaction pathways. The RNFA is extended in this work by a comprehensive sensitivity analysis to account for inevitable uncertainty in the underlying data and hence in the ranking of biofuel candidates with respect to cost and environmental impact. The extended RNFA is then used to assess and rank candidate reaction pathways and associated processes for the production of a variety of proposed future pure-component biofuels from lignocellulosic biomass. Ethyllevulinate and 2-methyltetrahydrofuran have been identified as promising alternatives to bioethanol, while lignin-based biofuels can be excluded from further consideration. Methane is found to be attractive economically but shows significant environmental impact.

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Recently, novel biofuel candidates have been proposed by catalysis research. To guide follow‐up research activities efficiently, it must be assessed whether large‐scale production of such next‐generation biofuels is competitive in comparison with established biofuels like ethanol. However, it is very time‐consuming to provide complete process designs for all alternatives, especially as important data are missing in the early development phase. Instead, reaction network flux analysis (RNFA) has been introduced recently for rapid screening of production routes to bridge the gap between catalysis research and process design. Using this approach, mass balances are formulated for a network of possible reactions such that multi‐objective optimization techniques can be applied to identify the attractive pathways with high performance. Typical performance indicators like total annualized cost or environmental impact are adapted to the requirements of the early design phase and integrated in the flux analysis. In this paper, production performance indicators of ten novel biofuel candidates are compared to those of methanol, ethanol, butanol, and methane as reference fuels using RNFA. While some pathways already show an encouraging performance, the reaction yield of others must be increased significantly, if the target product should qualify as promising fuel candidates. © 2012 Society of Chemical Industry and John Wiley & Sons, Ltd