TY - JOUR
T1 - Density functional theoretical study of the interaction of geminal zwitterionic liquids with limestone, regarding the behavior of the wettability parameter
AU - López-Chávez, Ernesto
AU - García-Quiroz, Alberto
AU - Muñoz-Vega, Rodrigo
AU - Benítez-Puebla, Jorge I.
AU - Zamudio-Rivera, Luis S.
AU - Martínez-Magadán, José Manuel
AU - Buenrostro-González, Eduardo
AU - Hernández-Altamirano, Raúl
PY - 2012/12/13
Y1 - 2012/12/13
N2 - Zwitterionic liquids have a wide variety of applications in enhanced oil recovery (EOR). In particular, geminal zwitterionic substances have been used as wettability modifiers of limestone, dolomites, and sandstones at high temperatures and pressures. The understanding of the interaction mechanisms of such molecules with the limestone surface is an important step toward the comprehension of the modification in wettability. In the study here presented, the interaction energies of limestone with geminal zwitterionic liquids of the type bis-N-alkyl polyether were calculated within the framework of the density functional theory (DFT). With the use of the DMOL3 library of the Material Studio Software (a DFT-based computational code), we calculated the interaction energies of the bis-N-alkyl polyether liquids, asphaltene with the limestone rocks.
AB - Zwitterionic liquids have a wide variety of applications in enhanced oil recovery (EOR). In particular, geminal zwitterionic substances have been used as wettability modifiers of limestone, dolomites, and sandstones at high temperatures and pressures. The understanding of the interaction mechanisms of such molecules with the limestone surface is an important step toward the comprehension of the modification in wettability. In the study here presented, the interaction energies of limestone with geminal zwitterionic liquids of the type bis-N-alkyl polyether were calculated within the framework of the density functional theory (DFT). With the use of the DMOL3 library of the Material Studio Software (a DFT-based computational code), we calculated the interaction energies of the bis-N-alkyl polyether liquids, asphaltene with the limestone rocks.
UR - http://www.scopus.com/inward/record.url?scp=84870998903&partnerID=8YFLogxK
U2 - 10.1021/je300687s
DO - 10.1021/je300687s
M3 - Artículo
SN - 0021-9568
VL - 57
SP - 3538
EP - 3542
JO - Journal of Chemical and Engineering Data
JF - Journal of Chemical and Engineering Data
IS - 12
ER -