TY - JOUR
T1 - Quantum chemical characterization of zwitterionic structures
T2 - Supramolecular complexes for modifying the wettability of oil-water-limestone system
AU - Lopez-Chavez, Ernesto
AU - Garcia-Quiroz, Alberto
AU - Gonzalez-Garcia, Gerardo
AU - Orozco-Duran, Gabriela E.
AU - Zamudio-Rivera, Luis S.
AU - Martinez-Magadan, José M.
AU - Buenrostro-Gonzalez, Eduardo
AU - Hernandez-Altamirano, Raul
N1 - Funding Information:
We greatly acknowledge the financial support provided by the CONACYT-SENER-HIDROCARBUROS of Mexico under project no. 146735 . Some authors also acknowledge to SECITI and UACM by 060/2013 agreement through PI2011-23R project. We also acknowledge to CONACyT – Mexico and to Sistema Nacional de Investigadores, SNI-CONACyT – Mexico. Also we greatly acknowledge to the Mexico City Autonomous University, UACM. The second author G-Q, A. also acknowledges Luisa Nabile Jeronimo Guerrero for her technical help at UACM.
PY - 2014/6
Y1 - 2014/6
N2 - 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.
AB - 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.
KW - HOMO and LUMO orbitals
KW - Oil recovery
KW - Reactivity
KW - Selectivity
KW - Zwitterionic liquid
UR - http://www.scopus.com/inward/record.url?scp=84902144474&partnerID=8YFLogxK
U2 - 10.1016/j.jmgm.2014.04.013
DO - 10.1016/j.jmgm.2014.04.013
M3 - Artículo
C2 - 24907932
SN - 1093-3263
VL - 51
SP - 128
EP - 136
JO - Journal of Molecular Graphics and Modelling
JF - Journal of Molecular Graphics and Modelling
ER -