Rational Design and Testing of Anti-Knock Additives

Andrew D. Ure, Manik K. Ghosh, Maria Rappo, Roland Dauphin and Stephen Dooley
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Andrew D. Ure: School of Physics, The University of Dublin, Trinity College, Dublin 2, Ireland
Manik K. Ghosh: School of Physics, The University of Dublin, Trinity College, Dublin 2, Ireland
Maria Rappo: Total Marketing Services, Centre de Recherche de Solaize, Chemin du Canal, 69360 Solaize, France
Roland Dauphin: Total Marketing Services, Centre de Recherche de Solaize, Chemin du Canal, 69360 Solaize, France
Stephen Dooley: School of Physics, The University of Dublin, Trinity College, Dublin 2, Ireland

Energies, 2020, vol. 13, issue 18, 1-19

Abstract: An innovative and informed methodology for the rational design and testing of anti-knock additives is reported. Interaction of the additives with OH ● and HO 2 ● is identified as the key reaction pathway by which non-metallic anti-knock additives are proposed to operate. Based on this mechanism, a set of generic design criteria for anti-knock additives is outlined. It is suggested that these additives should contain a weak X-H bond and form stable radical species after hydrogen atom abstraction. A set of molecular structural, thermodynamic, and kinetic quantities that pertain to the propensity of the additive to inhibit knock by this mechanism are identified and determined for a set of 12 phenolic model compounds. The series of structural analogues was carefully selected such that the physical thermodynamic and kinetic quantities could be systematically varied. The efficacy of these molecules as anti-knock additives was demonstrated through the determination of the research octane number (RON) and the derived cetane number(DCN), measured using an ignition quality tester (IQT), of a RON 95 gasoline treated with 1 mole % of the additive. The use of the IQT allows the anti-knock properties of potential additives to be studied on one tenth of the scale, compared to the analogous RON measurement. Using multiple linear regression, the relationship between DCN/RON and the theoretically determined quantities is studied. The overall methodology reported is proposed as an informed alternative to the non-directed experimental screening approach typically adopted in the development of fuel additives.

Keywords: anti-knock; phenol; ignition quality tester; fuel additives (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2020
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