Ogunlaja, Adeniyi S. Hosten, Eric Tshentu, Zenixole R. Dispersion of Asphaltenes in Petroleum with Ionic Liquids: Evaluation of Molecular Interactions in the Binary Mixture Ionic liquids containing imidazolium cations 1-butyl-3-methylimidazolium chloride, 1-butyl-3-methylimidazolium nitrate, and 1-methyl-1<i>H</i>-imidazol-3-ium-2-carboxybenzoate were successfully synthesized and employed for the dispersion of asphaltenes in heavy oil, which is becoming a necessity during oil recovery and transportation. Molecular interaction studies indicated that 1-butyl-3-methylimidazolium chloride displayed a small HOMO–LUMO energy gap, which best explains its higher polarizability and reactivity as compared with 1-butyl-3-methylimidazolium nitrate and 1-methyl-1<i>H</i>-imidazol-3-ium-2-carboxybenzoate. Dispersion indices obtained from the experiments were in agreement with the modeling studies. Maximum asphaltene dispersion indices (%) of 78, 70, and 53 were obtained for 1-butyl-3-methylimidazolium chloride,1-butyl-3-methylimidazolium nitrate, and 1-methyl-1<i>H</i>-imidazol-3-ium-2-carboxybenzoate, respectively, when using an ionic liquid-to-asphaltenes molarity ratio of 9:1. The excellent performance displayed by 1-butyl-3-methylimidazolium chloride is based on the thermodynamic interaction energy and HOMO–LUMO energy it holds. oil recovery;HOMO;Ionic Liquids;methyl;Molecular Interactions;modeling studies;interaction energy;nitrate;chloride;Binary MixtureIonic liquids;Molecular interaction studies;butyl 2014-12-03
    https://acs.figshare.com/articles/journal_contribution/Dispersion_of_Asphaltenes_in_Petroleum_with_Ionic_Liquids_Evaluation_of_Molecular_Interactions_in_the_Binary_Mixture/2229703
10.1021/ie502672q.s001