title: Quantum chemical characterization of zwitterionic structures: Supramolecular complexes for modifying the wettability of oil-water-limestone system.
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.
authors.affiliation: Programa 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. Electronic address: elopezc_h@hotmail.com.
authors.forename: Ernesto
authors.initials: E
authors.lastname: Lopez-Chavez
authors.affiliation: Programa 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. Electronic address: albertogaqa@hotmail.com.
authors.forename: Alberto
authors.initials: A
authors.lastname: Garcia-Quiroz
authors.affiliation: Programa 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.
authors.forename: Gerardo
authors.initials: G
authors.lastname: Gonzalez-Garcia
authors.affiliation: Programa 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; Escuela Superior de Física y Matemáticas del Instituto Politécnico Nacional, Edificio 9 de la Unidad Profesional Adolfo López Mateos, Col. Lindavista, Delegación Gustavo A. Madero, CP 07738 México, D.F., Mexico.
authors.forename: Gabriela E
authors.initials: GE
authors.lastname: Orozco-Duran
authors.affiliation: Instituto Mexicano del Petróleo, Eje Central Lázaro Cárdenas Norte 152, Col. San Bartolo Atepehuacan, CP 07730 México, D.F., Mexico.
authors.forename: Luis S
authors.initials: LS
authors.lastname: Zamudio-Rivera
authors.affiliation: Instituto Mexicano del Petróleo, Eje Central Lázaro Cárdenas Norte 152, Col. San Bartolo Atepehuacan, CP 07730 México, D.F., Mexico.
authors.forename: José M
authors.initials: JM
authors.lastname: Martinez-Magadan
authors.affiliation: Instituto Mexicano del Petróleo, Eje Central Lázaro Cárdenas Norte 152, Col. San Bartolo Atepehuacan, CP 07730 México, D.F., Mexico.
authors.forename: Eduardo
authors.initials: E
authors.lastname: Buenrostro-Gonzalez
authors.affiliation: Instituto Mexicano del Petróleo, Eje Central Lázaro Cárdenas Norte 152, Col. San Bartolo Atepehuacan, CP 07730 México, D.F., Mexico.
authors.forename: Raul
authors.initials: R
authors.lastname: Hernandez-Altamirano
mesh_terms: D002119:Calcium Carbonate / Q000737:chemistry*; D005648:Fuel Oils; D052578:Ionic Liquids / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*; D017155:Wettability
chemical_list: D005648:Fuel Oils; D052578:Ionic Liquids; D014867:Water; D002119:Calcium Carbonate
keywords: HOMO and LUMO orbitals; Oil recovery; Reactivity; Selectivity; Zwitterionic liquid