A property database of fuel compounds with emphasis on spark-ignition engine applications

• Published in: Applications in energy and combustion science 2021-03, Vol.5, p.100018, Article 100018
• Main Authors: vom Lehn, Florian, Cai, Liming, Tripathi, Rupali, Broda, Rafal, Pitsch, Heinz
• Format: Article
• Language: English
• Subjects: Fuel database; Fuel design; Fuel selection; Octane rating; QSPR model; Spark-ignition engine
• ISSN: 2666-352X; 2666-352X
• DOI: 10.1016/j.jaecs.2020.100018

•Large database with properties of 615 SI engine relevant fuel components compiled.•Unavailable octane number data determined with ANN-based QSPR model.•Fuel selection and ranking process of high-efficiency fuel candidates demonstrated.•High impact of ranking criteria (e.g. RON/OI) on resulting fuel rankings.•High-potential fuel candidates identified. The growing need for environmental sustainability motivates the search for efficient petroleum fuel replacements and additives, for which broad and reliable property knowledge is desired. In this work, a database of 615 fuel molecules is compiled with emphasis on spark-ignition engine applications. The considered fuel groups cover alkanes, alkenes, dienes, trienes, aromatics, alcohols, ketones, esters, ethers, furanics, oxygenated benzenoids, and nitrogenated components. For each component, the physical and chemical properties including research and motor octane numbers, octane sensitivity, cetane number, heat of vaporization, liquid density, surface tension, viscosity, boiling point, melting point, vapor pressure, lower heating value, H/C ratio, oxygen content, molecular weight, and water solubility are incorporated in the database. Their values are mostly experimentally determined and taken from the literature based on careful review and evaluation. For the case of missing experimental evidence, values are estimated by using a recently developed artificial neutral network-based octane number model or other established quantitative structure-property relationship models. This comprehensive database facilitates the straightforward selection of promising fuel candidates for specific application based on defined constraints, which is demonstrated in this study by ranking potential blending agents with gasoline for high efficiencies of future engines. In addition, this paper provides an overview of considered fuel properties in terms of their desirable ranges for modern spark-ignition engines, typical measurement procedures, and impacts on engine efficiency and emissions.