Quantum molecular modeling of oxazolidines as detergent-dispersant additives for gasoline: A valuable technological adviser

Oviedo‐Roa, Raúl; Ramírez-Pérez, Jorge F.; Servín-Nájera, A.G.; Mena‐Cervantes, Violeta Y.; Martínez-Magadán, José Manuel; Cerón‐Camacho, Ricardo; Cisneros‐Dévora, Rodolfo; Soto‐Castruita, Enrique; Zamudio‐Rivera, Luis S.

doi:10.1016/j.fuel.2021.122715

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“…Based on previous research, it is known that the quantum chemical reaction of fuel in an internal combustion engine is complex [ 40 ], as it includes molecular modeling to determine the complexity of the combustion reaction of each active group, such as the hydroxyl group, the ethyl group, and the isooctane group [ 41 ]. On the other hand, from the bond properties data for ethanol (see Table 2 ) and isooctane (see Table 5 ), of the 9 bonds owned by ethanol, 8 bonds are non-rotatable, while isooctane has 23 non-rotatable bonds out of 25 bonds.…”

Section: Fuels Investigatedmentioning

confidence: 99%