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Title: Holistic approach to anti-knock agents: A high-throughput screening of aniline-like compounds
Author: Viayna Gaza, Antonio
Ghashghaei, Ouldouz
Vílchez Puyo, David
Estarellas, Carolina
López, Manuel
Gómez Catalán, Jesús
Lavilla Grífols, Rodolfo
Delgado, Jesús
Luque Garriga, F. Xavier
Keywords: Gasolina
Issue Date: 18-Jul-2021
Publisher: Elsevier B.V.
Abstract: The increasing concerns about greenhouse gas emissions are encouraging the search for efficient combustion technologies for transportation. A valuable strategy consists of tailoring the properties of fuels through addition of additives that might increase the octane number subject to the classification, labeling and packaging regu- lation of fuel quality. In this context, we present an integrated approach involving a high-throughput screening that relies on selected physicochemical factors of aniline-like compounds, measurements of structural resem- blance and susceptibility to participate in chemical reactions with radical species, in conjunction with production viability as well as environmental and toxicological risks. This process led to a final set of representative com- pounds that were chosen to explore their behavior as anti-knock additives. The suitability of these compounds was determined through assays performed to determine the impact on fuel volatility and RON booster efficiency in conjunction with a critical assessment of their eco/toxicological risk estimated by means of a safety index. This holistic strategy led to the identification of N-methyl-p-anisidine, N',N'-diethyl-2-methyl-p-phenylenediamine and N-nitroso-diphenylamine as promising anti-knock additives. This approach is proposed as an alternative strategy to the unsupervised experimental screening of fuel additives.
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It is part of: Fuel, 2021, vol. 305, p. 121518
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ISSN: 0016-2361
Appears in Collections:Articles publicats en revistes (Farmacologia, Toxicologia i Química Terapèutica)
Articles publicats en revistes (Nutrició, Ciències de l'Alimentació i Gastronomia)

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