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Asphaltene Mesoscale Aggregation Behavior in Organic Solvents-A Brownian Dynamics Study.
Mohammad Ahmadi1, Hassan Hassanzadeh1, Jalal Abedi1
1Department of Chemical and Petroleum Engineering, Schulich School of Engineering , University of Calgary , 2500 University Drive NW , Calgary , Alberta , Canada T2N 1N4.
The Journal of Physical Chemistry. B
|August 15, 2018
Summary
Brownian dynamics simulations reveal how asphaltene nanoaggregates form clusters and networks. This study advances understanding of asphaltene aggregation behavior on larger scales than previously possible.
Area of Science:
- Petroleum Science
- Computational Chemistry
- Materials Science
Background:
- Understanding asphaltene aggregation is crucial for petroleum science.
- Previous molecular dynamics simulations had limitations in reproducing complex asphaltene aggregation.
- Asphaltene aggregation impacts oil recovery and processing.
Purpose of the Study:
- To investigate asphaltene aggregation behavior on larger length and time scales.
- To fully render the formation of asphaltene nanoaggregate clusters and networks.
- To support the aggregation hierarchy proposed in the Yen-Mullins model.
Main Methods:
- Brownian dynamics simulations were employed.
- Asphaltene aggregation was studied at various volume fractions (1-7%).
- Simulations were conducted in heptane and heptol (heptane/toluene mixture).
Main Results:
- Asphaltene nanoaggregates form clusters (aggregation number 7-8, radius ~4.0 nm).
- Fractal aggregates form at low volume fractions, and percolating networks form at high volume fractions (7%).
- Percolation occurs in 2 directions in heptol and 3 directions in heptane; self-diffusion decreases with increasing volume fraction.
Conclusions:
- Simulation results support the Yen-Mullins aggregation hierarchy.
- Brownian dynamics enables the study of asphaltene aggregation at unprecedented scales.
- The solvent type influences the directionality of aggregate network formation.
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