Zusammenfassung
This thesis describes model-based strategies for the identification of pure and multicomponent cellulosic biofuels that exhibit tailored properties for use in high-efficiency, low-emission internal combustion engines. Based on the principles of computer-aided molecular design, algorithmic exploration of the molecular search space by means of carbon- and energy-efficient refunctionalization of bio-derived platform chemicals is combined with quantitative structure-property relationship (QSPR) and group contribution modeling of key physicochemical fuel properties including the derived cetane number. The resulting virtual fuel screening approach is applied to the task of identifying oxygenated fuel candidates for both spark-ignition and compression-ignition engines. Optimization-based formulation of 100%-renewable biofuel blends is performed by means of integrated product and pathway design. Application of the novel design methodology yields biofuel mixtures that exhibit both the desired p...
Schlagworte
Fuel Design Tailor-Made Biofuels Cetane Number Prediction Computer-Aided Molecular Design Targeted Molecular Structure Generation QSPR Modeling Group Contribution Modeling Optimization-Based Blend Design Integrated Product and Pathway Design- Kapitel Ausklappen | EinklappenSeiten
- 179–226 Appendices 179–226
- 227–276 Bibliography 227–276
2 Treffer gefunden
- „... performance fuel design knowledge / models Figure 2.1: The inverse problem of fuel design: How do ...” „... computational fluid dynamics, have found that the fuel-air mixture in the IQT becomes pseudo-homogeneous for ...” „... inverse problem of property prediction, thus the purpose of CAMD is to identify molecular structures that ...”
- „... dynamics modeling analysis of large 231 Bibliography n-alkane ignition kinetics in the Ignition Quality ...” „... methodology for an inverse quantitative structure-activity relationship using the signature molecular ...”