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Reaction Network Generation and Evaluation for the Design of Biofuel Value Chains / Titelei/Inhaltsverzeichnis
Reaction Network Generation and Evaluation for the Design of Biofuel Value Chains / Titelei/Inhaltsverzeichnis
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Titelei/Inhaltsverzeichnis
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1–10
1 Introduction
1–10
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1.1 The multi-dimensional context of sustainable biofuels
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1.2 Towards the integration of product and process design
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1.3 Contribution of this thesis
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11–54
2 Reaction network generation: Introduction to the basic algorithm
11–54
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2.1 Reaction network generators - a literature review
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2.2 Computational representation of molecules
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2.2.1 Molecules described by character strings
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2.2.2 Molecules described by graphs
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2.3 Computational representation of reactions
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2.4 Formalisms of the reaction generator
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2.4.1 Valence schemes and valence scheme transitions
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2.4.2 Combination of valence schemes
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2.4.3 Computing the adjacency of the non-hydrogen atoms
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2.4.4 Combining valence schemes and adjacency schemes
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2.4.5 Equilibrating the formal electric charge of the molecular bodies
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2.5 Postprocessing of the generated MEs
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2.5.1 Check for uniqueness
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2.5.2 Identification of themain reaction product
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2.6 Reaction network formulation
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2.7 Workflow of reaction network generation
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2.8 Conclusions
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55–65
3 Reaction network generation: Including empirical knowledge
55–65
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3.1 Restrictions on the transition of valence schemes
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3.2 Reaction rules
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3.3 Constraints on the molecular constitution and thermophysical properties
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3.3.1 Constraining the molecular constitution
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3.3.2 Restrictions on thermophysical properties
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3.4 Conclusions
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66–76
4 Reaction network generation: Network manipulation
66–76
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4.1 Merging multiple networks
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4.2 Estimation of the selectivity of reactions
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4.3 Network reduction
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4.4 Conclusions
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77–94
5 Network evaluation strategy
77–94
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5.1 Optimization-based network evaluation
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5.2 Multi-stage network evaluation
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5.2.1 Decomposition of the network into individual pathways
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5.2.2 Flux balancing in elementarymodes
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5.2.3 Determination of the optimal flux distribution
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5.2.4 Integration of intermediate waste streams
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5.3 Discussion of the evaluation strategies
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5.3.1 Optimization based evaluation strategy
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5.3.2 Multi-stage evaluation strategy
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5.4 Conclusions
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95–127
6 Case studies
95–127
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6.1 Defining a reference process
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6.2 Lignin gasification for hydrogen production
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6.3 Synthesis of 3-MTHF fromitaconic acid
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6.3.1 Manually constructed reaction network
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6.3.2 Automated reaction network generation for 3-MTHF synthesis
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6.3.3 Evaluation of the reaction network
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6.3.4 Discussion of the evaluation results
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6.3.5 Comparison against the reference process
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6.3.6 Integration of intermediate waste streams
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6.4 Synthesis of 2-BF and 2-BTHF fromfurfural
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6.4.1 Reaction network generation for 2-BF and 2-BTHF synthesis
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6.4.2 Evaluation of the reaction network
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6.4.3 Discussion of the evaluation results
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6.4.4 Comparison against the reference process
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6.4.5 Integration of intermediate waste streams
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6.5 Conclusions
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128–131
7 Conclusions and outlook
128–131
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7.1 Increasing propertymodel detail and accuracy
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7.2 Design of sustainable value chains
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7.3 Synthesis design outside the biofuel scope
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132–169
Appendices
132–169
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A - Mathematical preliminaries
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A.1 Graph theory
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A.2 Set theory
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B - Reactions rules
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C - Triggering and resulting patterns for determining non-selective reactions
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D - Property models
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E - Evaluation criteria
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E.1 Material balance related criteria
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E.2 Economic criteria
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E.3 Environmental criteria
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E.4 Energetic criteria
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F - Case study data
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F.1 Data of 3-MTHF synthesis fromitaconic acid
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F.2 Data of 2-BTHF and 2-BF synthesis fromfurfural
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G - Software availability and handling
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G.1 Software availability
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G.2 Setting up the software environment
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G.3 Setting up a reaction generation task
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170–186
Bibliography
170–186
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Reaction Network Generation and Evaluation for the Design of Biofuel Value Chains
Titelei/Inhaltsverzeichnis
Autoren
Juan José Wilhelm Victoria Villeda
DOI
doi.org/10.51202/9783186950031-I
ISBN print: 978-3-18-395003-4
ISBN online: 978-3-18-695003-1
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