Experimental and theoretical study of bifunctionalized PEO–PPO–PEO triblock copolymers with applications as dehydrating agents for heavy crude oil

Akaike, 1974, A new look at the statical model identification, IEEE Trans. Autom. Control AC, 19, 716, 10.1109/TAC.1974.1100705 Al-Sabagh, 2008, Demulsification efficiency of some novel styrene/maleic anhydride ester copolymers, J. Appl. Polym. Sci., 108, 2301, 10.1002/app.27124 Ashassi-Sorkhabi, 2005, Effect of some pyrimidinic Shciff bases on the corrosion of mil steel in hydrochloric acid solution, Electrochim. Acta, 50, 3446, 10.1016/j.electacta.2004.12.019 Atta, 2011, Use of rosin-based nonionic surfactants as petroleum crude oil sludge dispersants, J. Appl. Polym. Sci., 122, 183, 10.1002/app.34052 Binning, 1990, Compact contracted basis sets for third-row atoms: Ga-Kr, J. Comp. Chem., 11, 1206, 10.1002/jcc.540111013 Castro, 2009, Fractionation and characterization of Mexican crude oils, Energy Fuels, 23, 1603, 10.1021/ef8008508 Cendejas, 2008, Theoretical and experimental studies of the initiator influence on the anionic ring opening polymerization of propylene oxide, J. Mol. Struct., 879, 40, 10.1016/j.molstruc.2007.08.023 Cendejas, G., Flores, E.A., Castro, L.V., Estrada, A., Lozada, M., Vazquez, F., 2010. US pat, 20100140141 A1. Cendejas, 2012, An improved understanding of the influence of the initiation step on the propylene oxide anionic ring open polymerization, Asian J. Chem., 24, 3339 Cendejas, 2013, Demulsifying super-heavy crude oil with bifunctionalized block copolymers, Fuel, 103, 356, 10.1016/j.fuel.2012.08.029 Chirico, 2011, Real external predictivity of QSAE models: how to evaluate it? Comparison of different validation criteria and proposal of using the concordance correlation coefficient, J. Chem. Inf. Model., 51, 2320, 10.1021/ci200211n Clark, 1983, Efficient diffuse function-augmented basis sets for anion calculations III. The 3–21+G basis set for first-row elements Li-F, J. Comp. Chem., 4, 294, 10.1002/jcc.540040303 Curtiss, 1990, Gaussian-1 theory for molecular energies for second-row compounds, J. Chem. Phys., 93, 2537, 10.1063/1.458892 Danaee, 2013, Effect of hydroxyl group position on adsorption behavior and corrosion inhibition of hydroxybenzaldehyde schiff bases: electrochemical and quantum calculations, J. Mol. Struct., 1035, 247, 10.1016/j.molstruc.2012.11.013 Diaz-Ponce, 2010, Differential scanning calorimetry characterization of water-in-oil emulsions from Mexican crude oils, J. Therm. Anal. Calorim., 102, 899, 10.1007/s10973-010-0904-8 Dguigui, 2010, QSAR Study of conductors polymers based on thiophene, J. Mater. Environ. Sci., 1, 175 Ditchfield, 1971, Self-consistent molecular-orbital methods IX. An extended gaussian-type basis for molecular-orbital studies of organic molecules, J. Chem. Phys., 54, 724, 10.1063/1.1674902 dos Santos, 2011, Physico-chemical properties of heavy crude oil-in water emulsions stabilized by mixtures of ionic and non-ionic ethoxylated nonylphenol surfactants and medium chain alcohols, Chem. Eng. Res. Des., 89, 957, 10.1016/j.cherd.2010.11.020 Eddy, 2011, Theoretical and experimental studios on the inhibition potentials of aromatic oxaldehydes for the corrosion of mil steel in 0.1M HCl, J. Mol. Model., 17, 633, 10.1007/s00894-010-0749-x 2003, Gaussian 03, Revision B.01 Gordon, 1980, The isomers of silacyclopropane, Chem. Phys. Lett., 76, 163, 10.1016/0009-2614(80)80628-2 Guha, 2005, Determining the validity of QSAR model-A classification approach, J. Chem. Inf. Model., 45, 65, 10.1021/ci0497511 Hariharan, 1973, The influence of polarization functions on molecular orbital hydrogenation energies, Theor. Chim. Acta, 28, 213, 10.1007/BF00533485 Hariharan, 1974, Accuracy of AHn equilibrium geometries by single determinant molecular orbital theory, Mol. Phys., 27, 209, 10.1080/00268977400100171 Hehre, 1972, Self-consistent molecular orbital methods XII. Further extensions of gaussian-type basis sets for use in molecular orbital studies of organic molecules, J. Chem. Phys., 56, 2257, 10.1063/1.1677527 Hellberg, P.E., Uneback I., 2007. Environmentally-friendly oil/water demulsifiers. WO 2007/115980 A1. Hemalatha, 2012, QSAR and evaluation of molecular electrostatic potential for N-nitrosopiperidinone semicarbazones, Chemom. Intell. Lab., 116, 87, 10.1016/j.chemolab.2012.04.014 Huang, 2011, Why QSAR fails: an empirical evaluation using conventional computational approch, Mol. Pharm., 8, 600, 10.1021/mp100423u 1993 Khaled, 2011, Modeling corrosion inhibition of iron in acid medium by generic function approximation method: a QSAR model, Corros. Sci., 53, 3457, 10.1016/j.corsci.2011.01.035 Koopmans, 1934, Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms, Physica, 1, 104, 10.1016/S0031-8914(34)90011-2 Larif, 2013, Biological activities of triazine derivatives. Combining DFT and QSAR results, Arab. J. Chem. McLean, 1997, Effect of asphaltenes solvency on stability of water-in-crude-oil emulsions, J. Colloid Interface Sci., 189, 242, 10.1006/jcis.1997.4807 Papirer, 1982, Chemical nature and water/oil emulsifying properties of asphaltenes, Fuel, 61, 732, 10.1016/0016-2361(82)90248-4 Parr, 1978, Electronegativity: the density functional viewpoint, J. Chem. Phys., 68, 3801, 10.1063/1.436185 Parr, 1983, Absolute hardness: companion parameter to absolute electronegativity, J. Am. Chem. Soc., 105, 7512, 10.1021/ja00364a005 Parr, 1999, Electrophilicity index, J. Am. Chem. Soc., 121, 1922, 10.1021/ja983494x Puzyn, 2008, Calculation of quantum-mechanical descriptors for QSPR at the DFT level: is it Necessary?, J. Chem. Inf. Model., 48, 1174, 10.1021/ci800021p Roodbari, 2011, Tweens demulsification effects on heavy crude oil/water emulsion, Arab. J. Chem. Roy, 2008, On some aspects of variable selection for partial least squares regression models, QSAR Comb. Sci., 27, 302, 10.1002/qsar.200710043 Roy, 2009, On two novel parameters for validation of predictive QSAR models, Molecules, 14, 1660, 10.3390/molecules14051660 Sharma, 2013, Study of physicochemical properties-inducible nitric oxide synthase relationship of substituted quinazolinamines analogs: pharmacophore identification and QSAR studies, Arab. J. Chem., 10.1016/j.arabjc.2013.01.018 SPSS for windows, 1999 Vijayaraj, 2009, Comparison of global reactivity descriptors calculated using various density functionals: a QSAR perspective, J. Chem. Theory Comput., 5, 2744, 10.1021/ct900347f Xu, 2012, Quantitative structure property relationship studies on free-radical polymerization chain-transfer constants for styrene, J. Appl. Polym. Sci., 123, 356, 10.1002/app.34255 Xu, 2001, Comparison of different methods for variable selection, Anal. Chim. Acta, 446, 475, 10.1016/S0003-2670(01)01271-5 Zhu, 2010, A DFT-based QSAR study of the toxicity of quaternary ammonium compounds on Chlorella vulgaris, Chemosphere, 80, 46, 10.1016/j.chemosphere.2010.03.044