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Model-Based Design of Pure and Multicomponent Cellulosic Biofuels for Advanced Engine Concepts / Titelei/Inhaltsverzeichnis
Model-Based Design of Pure and Multicomponent Cellulosic Biofuels for Advanced Engine Concepts / Titelei/Inhaltsverzeichnis
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I–XVIII
Titelei/Inhaltsverzeichnis
I–XVIII
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1–9
1 Introduction
1–9
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1.1 Structure of this thesis
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1.2 Previous publications of contents and results
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10–39
2 Basic concepts of fuel design
10–39
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2.1 Physicochemical fuel properties and their impact on engine performance
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2.1.1 Early-stage, rapid screening of fuel auto-ignition quality
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2.1.2 Cellulosic biofuels studied in research engines
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2.1.3 Perspectives on the definition of tailor-made fuels
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2.2 Exploitation of the structure of lignocellulosic biomass
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2.3 Carbon- and energy-efficient biofuel production
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2.4 Computer-aided design of chemical products and fuels
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2.4.1 Group contribution (GC) modeling
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2.4.2 Quantitative structure-property relationship (QSPR) modeling
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40–49
3 Targeted generation of candidate structures
40–49
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3.1 Main principles in structure generation
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3.2 Relations to rule-based reaction network generation
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3.3 Pool-based scheme and implementation
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50–82
4 GC-based prediction of fuel auto-ignition quality
50–82
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4.1 Materials and methods for the rapid screening
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4.2 Modeling strategy
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4.2.1 Selection of the general model structure
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4.2.2 Systematic model reduction
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4.2.3 Proposition of the final model
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4.2.4 Model validation
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4.3 Model application and uncertainty
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4.4 Conclusions and outlook
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83–106
5 QSPR-based prediction of physicochemical fuel properties
83–106
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5.1 Modeling strategy
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5.1.1 Descriptor calculation, data pretreatment and outlier removal
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5.1.2 Model derivation, validation and application
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5.2 Comparison with GC-based prediction of thermophysical properties
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5.3 QSPR-based prediction of fuel auto-ignition quality
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5.4 Conclusions and outlook
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107–129
6 Model-based identification of biofuel candidates
107–129
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6.1 Candidates for spark-ignition (SI) engines
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6.2 Candidates for compression-ignition (CI) engines
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6.3 Conclusions and outlook
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130–174
7 Blend formulation by simultaneous product and pathway design
130–174
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7.1 Existing methodologies for computer-aided mixture design
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7.2 Blend design framework for tailor-made fuels
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7.3 Pathwaymodel
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7.3.1 Extension of reaction network flux analysis
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7.3.2 Biomass supply
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7.3.3 Calculation of process performance measures
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7.4 Fuel property models
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7.4.1 Distillation curvemodel
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7.4.2 Reid vapor pressure model
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7.4.3 Phase stability criteria
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7.5 Problem formulation and solution strategy
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7.6 Case study: Blends for the spark-ignition (SI) engine
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7.6.1 Scenario description
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7.6.2 Results
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7.7 Conclusions and outlook
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175–178
8 Conclusions and outlook
175–178
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179–226
Appendices
179–226
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A Transformation rules for molecular structure generation
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B Experimental ignition delay data
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C GC model for the derived cetane number
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C.1 Group decomposition and descriptor data
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C.2 Comparison of measurement data with results of GC model
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C.3 Sensitivity equations and covariancematrix
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D Derivation of QSPR models
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E Rational formulation of biofuel mixtures
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E.1 Application of Hoffmann-Florin equation
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E.2 Application of COSTALD method
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E.3 Trade-off analysis: Hydrogen demand vs. energy of fuel produced
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E.4 Data and references for the case study
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227–276
Bibliography
227–276
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Model-Based Design of Pure and Multicomponent Cellulosic Biofuels for Advanced Engine Concepts , page I - XVIII
Titelei/Inhaltsverzeichnis
Autoren
Manuel Dahmen
DOI
doi.org/10.51202/9783186954039-I
ISBN print: 978-3-18-395403-2
ISBN online: 978-3-18-695403-9
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doi.org/10.51202/9783186954039-I
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