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• W2034589953 abstract "We applied a multiscale modeling approach that involves the statistical–mechanical three-dimensional reference interaction site model with the Kovalenko–Hirata closure approximation (3D-RISM-KH molecular theory of solvation) as well as density functional theory (DFT) of electronic structure to study the role of water in aggregation of the asphaltene model compound 4,4′-bis(2-pyren-1-yl-ethyl)-2,2′-bipyridine (PBP) [X. Tan, H. Fenniri and M. R. Gray, Energy Fuels, 2008, 22, 715]. The solvation free energy and potential of mean force predicted by 3D-RISM-KH reveal favorable pathways for disaggregation of PBP dimers in pure versuswater-saturated chloroform solvent. The water density distribution functions elucidate hydrogen bonding preferences and water bridge formation between PBP monomers. The ΔG298 values of −5 to −7 kcal mol−1 for transfer of water molecules in chloroform to a state interacting with PBP molecules are in agreement with experimental results. Geometry optimization and thermochemistry analysis of PBP dimers with and without water bridges using WB97Xd/6-31G(d,p) predict that both PBP dimerization and dimer stabilization by water bridges are spontaneous (ΔG298 < 0). The 1H NMR chemical shifts of PBP monomers and dimers predicted using the gauge-independent atomic orbital method and polarizable continuum model for solvation in chloroform are in an excellent agreement with the experimental results for dilute and concentrated PBP solutions in chloroform, respectively [X. Tan, H. Fenniri and M. R. Gray, Energy Fuels, 2009, 23, 3687]. The DFT calculations of PBP dimers with explicit water show that bridges containing 1–3 water molecules lead to stabilization of PBP dimers. Additional water molecules form hydrogen bonds with these bridges and de-shield the PBP protons, negating the effect of water on the 1HC3 NMR chemical shift of PBP, in agreement with experiment. The ΔG298 results show that hydrogen bonding to water and water-promoted polynuclear assembly bridging is as important as π–π interactions for asphaltene aggregation." @default.
• W2034589953 created "2016-06-24" @default.
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• W2034589953 date "2012-01-01" @default.
• W2034589953 modified "2023-10-09" @default.
• W2034589953 title "3D-RISM-KH molecular theory of solvation and density functional theory investigation of the role of water in the aggregation of model asphaltenes" @default.
• W2034589953 cites W1650728208 @default.
• W2034589953 cites W1964721481 @default.
• W2034589953 cites W1967016041 @default.
• W2034589953 cites W1968241508 @default.
• W2034589953 cites W1969434640 @default.
• W2034589953 cites W1974667766 @default.
• W2034589953 cites W1975321700 @default.
• W2034589953 cites W1978625764 @default.
• W2034589953 cites W1978650816 @default.
• W2034589953 cites W1981368803 @default.
• W2034589953 cites W1989686363 @default.
• W2034589953 cites W1992228481 @default.
• W2034589953 cites W1994381500 @default.
• W2034589953 cites W1997012750 @default.
• W2034589953 cites W1997151511 @default.
• W2034589953 cites W1997688693 @default.
• W2034589953 cites W2001360027 @default.
• W2034589953 cites W2005065816 @default.
• W2034589953 cites W2015173633 @default.
• W2034589953 cites W2016412681 @default.
• W2034589953 cites W2016517648 @default.
• W2034589953 cites W2019558303 @default.
• W2034589953 cites W2020633177 @default.
• W2034589953 cites W2027220314 @default.
• W2034589953 cites W2027716126 @default.
• W2034589953 cites W2027999437 @default.
• W2034589953 cites W2028140765 @default.
• W2034589953 cites W2028450998 @default.
• W2034589953 cites W2030687437 @default.
• W2034589953 cites W2030902001 @default.
• W2034589953 cites W2034324727 @default.
• W2034589953 cites W2036467838 @default.
• W2034589953 cites W2039559098 @default.
• W2034589953 cites W2040580302 @default.
• W2034589953 cites W2042514717 @default.
• W2034589953 cites W2044591029 @default.
• W2034589953 cites W2045649029 @default.
• W2034589953 cites W2046188512 @default.
• W2034589953 cites W2046270983 @default.
• W2034589953 cites W2049475242 @default.
• W2034589953 cites W2049996223 @default.
• W2034589953 cites W2051381895 @default.
• W2034589953 cites W2053493733 @default.
• W2034589953 cites W2054164390 @default.
• W2034589953 cites W2058848030 @default.
• W2034589953 cites W2062852634 @default.
• W2034589953 cites W2064636048 @default.
• W2034589953 cites W2066870295 @default.
• W2034589953 cites W2070203126 @default.
• W2034589953 cites W2072377889 @default.
• W2034589953 cites W2079280953 @default.
• W2034589953 cites W2084619794 @default.
• W2034589953 cites W2085396102 @default.
• W2034589953 cites W2089050990 @default.
• W2034589953 cites W2089401473 @default.
• W2034589953 cites W2090625758 @default.
• W2034589953 cites W2095468853 @default.
• W2034589953 cites W2095491033 @default.
• W2034589953 cites W2100030276 @default.
• W2034589953 cites W2112850441 @default.
• W2034589953 cites W2140886907 @default.
• W2034589953 cites W2143981217 @default.
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• W2034589953 doi "https://doi.org/10.1039/c2cp23131j" @default.
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• W2034589953 hasPublicationYear "2012" @default.
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