Role of Ionic Liquid in Asphaltene Dissolution: A Combined Experimental and Molecular Dynamics Study

<p>The role of ionic liquid in asphaltene dissolution is studied using experimental characterization techniques, such as optical microscopic imaging analysis, 13C nuclear magnetic resonance (NMR), and Fourier transform infrared (FTIR) spectroscopy, along with molecular insights achieved using classical molecular dynamics (MD) simulations. The dissolution behavior of the asphaltenes in 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]) ionic liquid along with organic solvents, i.e., toluene and hexane, is investigated using optical images. The behavior of asphaltene aggregates in the solvent plus ionic liquid mixture is probed using FTIR and 13C NMR spectroscopic techniques. The structural and dynamical properties of the asphaltene aggregates mainly end-to-end distance, the diffusion coefficient of the asphaltene molecules, and the trajectory density contour of the asphaltene in the solvent plus ionic liquid mixture are probed using MD simulations. It is concluded from our combined experimental-MD study that the ionic liquid plays a key role in asphaltene separation from organic solvents under study.</p>