Abstract
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. The optical images of various asphaltene concentrations are processed to determine the size of asphaltene aggregates. FTIR is performed within our work in order to understand the formation of aggregates and its interaction with the solvent mixture. MD simulations are employed to achieve atomistic insights into the aggregation behavior of asphaltene. The end-to-end distance of the asphaltene molecule is calculated for various asphaltene concentrations in the toluene-hexane mixture. The dynamical properties of the asphaltene aggregates such as the diffusion coefficient and shear viscosity are calculated. Further, an in-depth analysis of the density contours is performed to probe the clusterization of asphaltene. Thus obtained structural and dynamical properties of the asphaltene aggregates in the toluene-hexane mixture are compared with our experimental findings. Our results thereby highlight the importance of the combined experimental and theoretical study to achieve deeper and better insights into the aggregation behavior of asphaltene in toluene-hexane mixture.
Original language | English |
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Article number | 116812 |
Number of pages | 9 |
Journal | Journal of Molecular Liquids |
Volume | 339 |
DOIs | |
Publication status | Published - 2021 |
Bibliographical note
Green Open Access added to TU Delft Institutional Repository 'You share, we take care!' - Taverne project https://www.openaccess.nl/en/you-share-we-take-care Otherwise as indicated in the copyright section: the publisher is the copyright holder of this work and the author uses the Dutch legislation to make this work public.Keywords
- 1D Rod-like Aggregates
- Density Contours
- FTIR
- MD Simulations
- Optical Microscopy