Reaction Network Generation and Evaluation for the Design of Biofuel Value Chains

Juan José Wilhelm Victoria Villeda

doi:10.51202/9783186950031

Keywords

Search publication

Bibliographic data

Copyright year: 2017
ISBN-Print: 978-3-18-395003-4
ISBN-Online: 978-3-18-695003-1
Publisher: VDI Verlag, Düsseldorf
Series: Verfahrenstechnik
Volume: 950
Language: German
Pages: 186
Product type: Book Titles

Titelei/Inhaltsverzeichnis Partial access Pages I - XVIII Download chapter (PDF)
1. The multi-dimensional context of sustainable biofuels No access
2. Towards the integration of product and process design No access
3. Contribution of this thesis No access
1. Reaction network generators - a literature review No access
2. 1. Molecules described by character strings No access
  2. Molecules described by graphs No access
3. Computational representation of reactions No access
4. 1. Valence schemes and valence scheme transitions No access
  2. Combination of valence schemes No access
  3. Computing the adjacency of the non-hydrogen atoms No access
  4. Combining valence schemes and adjacency schemes No access
  5. Equilibrating the formal electric charge of the molecular bodies No access
5. 1. Check for uniqueness No access
  2. Identification of themain reaction product No access
6. Reaction network formulation No access
7. Workflow of reaction network generation No access
8. Conclusions No access
1. Restrictions on the transition of valence schemes No access
2. Reaction rules No access
3. 1. Constraining the molecular constitution No access
  2. Restrictions on thermophysical properties No access
4. Conclusions No access
1. Merging multiple networks No access
2. Estimation of the selectivity of reactions No access
3. Network reduction No access
4. Conclusions No access
1. Optimization-based network evaluation No access
2. 1. Decomposition of the network into individual pathways No access
  2. Flux balancing in elementarymodes No access
  3. Determination of the optimal flux distribution No access
  4. Integration of intermediate waste streams No access
3. 1. Optimization based evaluation strategy No access
  2. Multi-stage evaluation strategy No access
4. Conclusions No access
1. Defining a reference process No access
2. Lignin gasification for hydrogen production No access
3. 1. Manually constructed reaction network No access
  2. Automated reaction network generation for 3-MTHF synthesis No access
  3. Evaluation of the reaction network No access
  4. Discussion of the evaluation results No access
  5. Comparison against the reference process No access
  6. Integration of intermediate waste streams No access
4. 1. Reaction network generation for 2-BF and 2-BTHF synthesis No access
  2. Evaluation of the reaction network No access
  3. Discussion of the evaluation results No access
  4. Comparison against the reference process No access
  5. Integration of intermediate waste streams No access
5. Conclusions No access
1. Increasing propertymodel detail and accuracy No access
2. Design of sustainable value chains No access
3. Synthesis design outside the biofuel scope No access
1. 1. Graph theory No access
  2. Set theory No access
2. - Reactions rules No access
3. - Triggering and resulting patterns for determining non-selective reactions No access
4. - Property models No access
5. 1. Material balance related criteria No access
  2. Economic criteria No access
  3. Environmental criteria No access
  4. Energetic criteria No access
6. 1. Data of 3-MTHF synthesis fromitaconic acid No access
  2. Data of 2-BTHF and 2-BF synthesis fromfurfural No access
7. 1. Software availability No access
  2. Setting up the software environment No access
  3. Setting up a reaction generation task No access
Bibliography No access Pages 170 - 186