Quantum chemical characterization of zwitterionic structures: Supramolecular complexes for modifying the wettability of oil-water-limestone system

Ernesto Lopez-Chavez, Alberto Garcia-Quiroz, Gerardo Gonzalez-Garcia, Gabriela E. Orozco-Duran, Luis S. Zamudio-Rivera, José M. Martinez-Magadan, Eduardo Buenrostro-Gonzalez, Raul Hernandez-Altamirano

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

14 Citas (Scopus)

Resumen

In this work, we present a quantum chemical study pertaining to some supramolecular complexes acting as wettability modifiers of oil-water-limestone system. The complexes studied are derived from zwitterionic liquids of the types N′-alkyl-bis, N-alquenil, N-cycloalkyl, N-amyl-bis-beta amino acid or salts acting as sparkling agents. We studied two molecules of zwitterionic liquids (ZL10 and ZL13), HOMO and LUMO levels, and the energy gap between them, were calculated, as well as the electron affinity (EA) and ionization potential (IP), chemical potential, chemical hardness, chemical electrophilicity index and selectivity descriptors such Fukui indices. In this work, electrochemical comparison was realized with cocamidopropyl betaine (CPB), which is a structure zwitterionic liquid type, nowadays widely applied in enhanced recovery processes.

Idioma originalInglés
Páginas (desde-hasta)128-136
Número de páginas9
PublicaciónJournal of Molecular Graphics and Modelling
Volumen51
DOI
EstadoPublicada - jun. 2014
Publicado de forma externa

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