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Quantum chemical characterization of zwitterionic structures: Supramolecular complexes for modifying the wettability
Ernesto Lopez-Chavez1, Alberto Garcia-Quiroz1, Gerardo Gonzalez-Garcia1
1Programa de Ingeniería Molecular y Nuevos Materiales de la Universidad Autónoma de la Ciudad de México, Academia de Física, Av. Fray Servando Teresa de Mier 92-110, Col. Centro Histórico, Delegación Cuauhtémoc, CP 06080 México, D.F., Mexico.
Abstract:
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.
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