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Process Systems Engineering
Reaction network flux analysis: Optimization-based evaluation of reaction pathways for biorenewables processing
Article first published online: 4 AUG 2011
DOI: 10.1002/aic.12704
Copyright © 2011 American Institute of Chemical Engineers (AIChE)
Additional Information
How to Cite
Voll, A. and Marquardt, W. (2012), Reaction network flux analysis: Optimization-based evaluation of reaction pathways for biorenewables processing. AIChE J., 58: 1788–1801. doi: 10.1002/aic.12704
Publication History
- Issue published online: 4 MAY 2012
- Article first published online: 4 AUG 2011
- Accepted manuscript online: 24 JUN 2011 04:39PM EST
- Manuscript Accepted: 16 MAY 2011
- Manuscript Received: 23 FEB 2011
Funded by
- Cluster of Excellence “Tailor-Made Fuels from Biomass”
- German federal and state governments to promote science and research at German universities
Keywords:
- reaction network flux analysis;
- chemical process design;
- biorenewables processing;
- mixed-integer programming;
- bioeconomy science
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