The aggregation behavior of asphaltene
in aqueous solution is systematically
investigated based on a classical molecular dynamics study. In this
work, a novel approach is adopted in order to investigate the structural
and dynamical properties of the asphaltene nanoaggregates using different
water models. The end-to-end distance of the asphaltene molecule is
probed in order to understand the aggregation behavior in aqueous
solution. The accuracy of different water models, that is, simple
point charge, TIP4P-D, and TIP5P, is thoroughly investigated. In order
to probe the dynamical properties of the asphaltene nanoaggregates,
the transport coefficients, namely, diffusion coefficient and shear
viscosity, are computed. The obtained results highlight the importance
of using the appropriate water model in order to accurately study
the aggregation behavior of asphaltene in aqueous solution.
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.
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