Combined experimental and molecular dynamics investigation of 1D rod-like asphaltene aggregation in toluene-hexane mixture
نویسندگان
چکیده
The aggregation behavior of asphaltene in the toluene-hexane mixture is systematically investigated using experimental techniques such as optical microscopy and Fourier-transform infrared spectroscopy (FTIR) combined with molecular dynamics (MD) simulations. images various concentrations are processed to determine size aggregates. FTIR performed within our work order understand formation aggregates its interaction solvent mixture. MD simulations employed achieve atomistic insights into asphaltene. end-to-end distance molecule calculated for dynamical properties diffusion coefficient shear viscosity calculated. Further, an in-depth analysis density contours probe clusterization Thus obtained structural compared findings. Our results thereby highlight importance theoretical study deeper better
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ژورنال
عنوان ژورنال: Journal of Molecular Liquids
سال: 2021
ISSN: ['0167-7322', '1873-3166']
DOI: https://doi.org/10.1016/j.molliq.2021.116812