Reaction network flux analysis: Optimization‐based evaluation of reaction pathways for biorenewables processing

Abstract

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

Tailor-made fuels for future engine concepts

“…Reaction network flux analysis (RNFA), an optimisation-based methodology for the rapid evaluation of competing reaction pathways, allowed for comparing the economic and ecological potentials of the investigated molecules. 12 The most promising biofuel candidates were forwarded to engine experimentation and optimisation, as well as conceptual process design and life-cycle assessment, to acquire detailed Figure 3. Example of the TMFB fuel design process: identification of 2-butanone as a prototype for a ketonic biofuel.…”

Early‐stage evaluation of biorefinery processing pathways using process network flux analysis

“…As an optimization-based screening tool for reaction pathways, Voll and Marquardt 35 developed a methodology called reaction network flux analysis (RNFA) aiming at the evaluation and benchmarking of reaction pathways hence guiding research activities in a very early stage in process development, when only results from laboratory exist. The detection of bottlenecks at this stage makes the overall development of viable and sustainable processes even faster.…”

Advanced Biofuels and Beyond: Chemistry Solutions for Propulsion and Production

“…[377] Out of 116 possible synthetic pathways reported in the literature,the analysis identifies 19 different reaction pathways in the basis model of the network that produce 3-MTHF starting from the platform chemical itaconic acid. Six of these reaction pathways can be discarded because additional reactants such as methanol or ethanol are required, which reduces the material efficiency.O ther reaction pathways can be discarded due to the large number of steps or the use of environmentally highly unfavorable reagents or auxiliaries.T his results in af inal network of individual transformations that can be combined into five potential pathways,a ss ummarized in Scheme 26.…”

“…Fort he detailed transformations defining the active reactions, see Ref. [377],from which the scheme was adapted.…”

“…New methods are now becoming available for process synthesis that consider the evaluation of different reaction pathways in the processing of biorenewables through af lux analysis of comprehensive and highly complex reaction networks.This technique,previously mainly established in metabolic engineering,c an be transferred to the analysis of networks of reaction pathways of biorenewable raw materials.T he resulting advanced screening method is referred to as reaction network flux analysis (RNFA). [377] It allows to connect bio-or chemocatalysis with process design by identifying,a nalyzing,a nd ranking the large number of alternative reaction pathways on the basis of limited data. In the first step of this analysis,a ll the alternative reaction pathways are summarized from literature data and in-house experimental studies,ifavailable.Inasecond step,the set of reactions is evaluated according to key performance criteria such as product or carbon yields,n umber of reaction steps, energy requirements,p roduction cost, or environmental impact.…”