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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Schlagworte
Biofuels Value Chain Design Formal Reaction Network Generation Biofuel blend Network evaluation Optimization-based analysis Elementary mode analysis Network topology analysis computational chemistry- 1–10 1 Introduction 1–10
- 95–127 6 Case studies 95–127
- 132–169 Appendices 132–169
- 170–186 Bibliography 170–186
7 Treffer gefunden
- „... 2 Reaction network generation: Introduction to the basic algorithm Reaction network generators are ...” „... , such that reaction generators are now an essential tool in various fields of chemistry and engineering ...” „... . Reaction network generators are employed in the design of drugs and chemicals (Fontain and Reitsam, 1991 ...”
- „... rigorous structure generators such as those presented by Gugisch et al. (2012) or Dahmen et al. (2013) are ...” „... automated reaction network generator (Rangarajan et al., 2010) was employed to produce reaction pathways ...” „... ) presented the use of the reaction network generator of Hatzimanikatis et al. (2004) to derive biochemical ...”
- „... and empirical generators). The following sections present means that are available in ReNeGen to focus ...” „... generation guideline in a computational molecular structure generator (Dahmen et al., 2013). This very set of ...” „... generators, where the provided empirical knowledge is the single basis to network generation. Thus, the ...”
- „... generating and evaluating synthesis networks towards novel biofuels. A reaction network generator was ...” „... automatically generate reaction networks towards biofuel candidates. However, their generator has to rely on a ...” „... reaction network generators in Section 2.1 shows that various other fields of application exist. By ...”
- „... . Springer. Di Maio, F. and Lignola, P. (1992). KING, a kinetic network generator. Chem Eng Sci ...” „... RAIN. 1. The reaction generator. J Chem Inf Comput Sci, 31(1):96–101. Ford, L. and Fulkerson, D. R ...” „... . (2012). MOLGEN 5.0, a molecular structure generator. In Advances in Mathematical Chemistry. Gui, M. M ...”
- „... network generation: Introduction to the basic algorithm 11 2.1 Reaction network generators - a literature ...” „... reactions . . . . . . . . . . . . . . . . . . 25 2.4 Formalisms of the reaction generator ...”
- „... reaction stages that are carried out by the generator. It can be any positive integer value. Option 5 ...”