Journal
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
Volume 51, Issue -, Pages 128-136Publisher
ELSEVIER SCIENCE INC
DOI: 10.1016/j.jmgm.2014.04.013
Keywords
Oil recovery; Zwitterionic liquid; Reactivity; Selectivity; HOMO and LUMO orbitals
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Funding
- CONACYT-SENER-HIDROCARBUROS of Mexico [146735]
- SECITI
- UACM
- PI2011-23R project [060/2013]
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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. (C) 2014 Elsevier Inc. All rights reserved.
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