Dissipative Particle Dynamics Study on the Aggregation Behavior of Asphaltenes under Shear Fields

In the present work, the effects of shear fields on the aggregation of asphaltene molecules in heptane were investigated by means of dissipative particle dynamics simulations. The geometries of asphaltene aggregates without shear fields were studied, and the simulation results provide an interpretat...

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Bibliographic Details
Published in:Industrial & engineering chemistry research 2016-08, Vol.55 (33), p.9077-9086
Main Authors: Song, Xianyu, Shi, Peng, Zhao, Shuangliang, Duan, Ming, Wang, Chengjie, Ma, Yongzhang
Format: Article
Language:English
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Summary:In the present work, the effects of shear fields on the aggregation of asphaltene molecules in heptane were investigated by means of dissipative particle dynamics simulations. The geometries of asphaltene aggregates without shear fields were studied, and the simulation results provide an interpretation of the experimental results on the microscopic level. The effects of shear fields on asphaltene aggregates were also investigated by accessing the radial distribution functions, spatial orientation correlation functions, and the radii of gyrations. We show that the shear fields can destroy the conformational order of the aggregates by damaging the organized structure and isolating the asphaltenes. As the radius of gyration results show, the asphaltene molecules are elongated to be alike-polymers by shear fields. Moreover, the reason why the viscosity decreases under shear fields is that the shear fields lead to the increase of dimerization free energies.
ISSN:0888-5885
1520-5045
DOI:10.1021/acs.iecr.6b02400