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- W4207004080 abstract "We investigated asphaltene adsorption behaviors at the oil–water interface, focusing on the effect of oil solvents, by molecular dynamics simulations. Heptane, toluene, and their mixtures with ratios of heptane to toluene of 25:75, 50:50, and 75:25 by volume (namely, heptol25, heptol50, and heptol75) were used as the oil models. Two asphaltene models with essentially the same structure were employed: one contains a basic pyridine-type nitrogen heteroatom; another contains no heteroatoms. The asphaltene adsorption Gibbs free energy at the oil–water interface was evaluated by potential of mean force (PMF) calculations using the umbrella sampling method. The results show that the oil solvent not only affects the adsorption Gibbs free energy but also the adsorption structure as revealed by PMF minimum numbers, locations, and asphaltene orientation angles. For nitrogen-containing asphaltene, the adsorption Gibbs free energy increases linearly with the heptane volume fraction. Noteworthily, the adsorption Gibbs free energy value of this nitrogen-containing asphaltene is high enough to adsorb at the toluene–water interface. It implies that solely adding solvent (such as toluene) may not be enough for solving the emulsion problems induced by interface-active asphaltenes. For the asphaltene without heteroatoms, the asphaltene prefers to be solvated in the oil phase, and there is no well-defined adsorption state when the heptane volume fraction is less than half. For heptol75–water and heptane–water interface systems, the asphaltene adsorption minima can be detected. This clearly indicates that the oil solvent can influence the surface activity of asphaltenes. The study highlights the importance of subtle balances of different noncovalent interactions between asphaltenes, water, and oil components in the oil solvent. The detailed understanding of the asphaltene adsorption behaviors presented in this study will be helpful to solve oil–water emulsion problems and understand the effect of water cut to asphaltene deposition in crude oil production." @default.
- W4207004080 created "2022-01-26" @default.
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- W4207004080 date "2022-01-21" @default.
- W4207004080 modified "2023-10-14" @default.
- W4207004080 title "Evaluation of Asphaltene Adsorption Free Energy at the Oil–Water Interface: Effect of Oil Solvents" @default.
- W4207004080 cites W1031578623 @default.
- W4207004080 cites W115351706 @default.
- W4207004080 cites W1966572414 @default.
- W4207004080 cites W1968037701 @default.
- W4207004080 cites W1976555600 @default.
- W4207004080 cites W1989353542 @default.
- W4207004080 cites W1989686363 @default.
- W4207004080 cites W1991794210 @default.
- W4207004080 cites W1994258663 @default.
- W4207004080 cites W1997772366 @default.
- W4207004080 cites W2009973072 @default.
- W4207004080 cites W2010999304 @default.
- W4207004080 cites W2017333141 @default.
- W4207004080 cites W2023535718 @default.
- W4207004080 cites W2023715854 @default.
- W4207004080 cites W2026728791 @default.
- W4207004080 cites W2028969634 @default.
- W4207004080 cites W2029667189 @default.
- W4207004080 cites W2031694660 @default.
- W4207004080 cites W2033006168 @default.
- W4207004080 cites W2035266068 @default.
- W4207004080 cites W2035531622 @default.
- W4207004080 cites W2035687084 @default.
- W4207004080 cites W2041638382 @default.
- W4207004080 cites W2045155925 @default.
- W4207004080 cites W2049475242 @default.
- W4207004080 cites W2053718838 @default.
- W4207004080 cites W2058938611 @default.
- W4207004080 cites W2060433756 @default.
- W4207004080 cites W2070753604 @default.
- W4207004080 cites W2073682312 @default.
- W4207004080 cites W2076576047 @default.
- W4207004080 cites W2081353681 @default.
- W4207004080 cites W2082864383 @default.
- W4207004080 cites W2091432870 @default.
- W4207004080 cites W2093668357 @default.
- W4207004080 cites W2112154906 @default.
- W4207004080 cites W2141273392 @default.
- W4207004080 cites W2153856953 @default.
- W4207004080 cites W2199686530 @default.
- W4207004080 cites W2218232672 @default.
- W4207004080 cites W2252778422 @default.
- W4207004080 cites W2312313691 @default.
- W4207004080 cites W2313003846 @default.
- W4207004080 cites W2313682024 @default.
- W4207004080 cites W2313960894 @default.
- W4207004080 cites W2314687255 @default.
- W4207004080 cites W2314897951 @default.
- W4207004080 cites W2316740112 @default.
- W4207004080 cites W2317883377 @default.
- W4207004080 cites W2324022751 @default.
- W4207004080 cites W2327526850 @default.
- W4207004080 cites W2328611203 @default.
- W4207004080 cites W2332862165 @default.
- W4207004080 cites W2334386657 @default.
- W4207004080 cites W2392707885 @default.
- W4207004080 cites W2412844320 @default.
- W4207004080 cites W2461856600 @default.
- W4207004080 cites W2462989425 @default.
- W4207004080 cites W2482410189 @default.
- W4207004080 cites W2564986322 @default.
- W4207004080 cites W2605531689 @default.
- W4207004080 cites W2616495182 @default.
- W4207004080 cites W2745102455 @default.
- W4207004080 cites W2759914516 @default.
- W4207004080 cites W2772558835 @default.
- W4207004080 cites W2780346693 @default.
- W4207004080 cites W2791944021 @default.
- W4207004080 cites W2792143480 @default.
- W4207004080 cites W2884354340 @default.
- W4207004080 cites W2904590917 @default.
- W4207004080 cites W2964945564 @default.
- W4207004080 cites W2970138924 @default.
- W4207004080 cites W2971089803 @default.
- W4207004080 cites W2980571993 @default.
- W4207004080 cites W3000713058 @default.
- W4207004080 cites W3004515384 @default.
- W4207004080 cites W3093906370 @default.
- W4207004080 cites W3198616805 @default.
- W4207004080 cites W3202590004 @default.
- W4207004080 cites W4210477175 @default.
- W4207004080 cites W2012304838 @default.
- W4207004080 doi "https://doi.org/10.1021/acs.energyfuels.1c03545" @default.
- W4207004080 hasPublicationYear "2022" @default.
- W4207004080 type Work @default.