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Advanced Self-Healing Asphalt Reinforced by Graphene Structures: An Atomistic Insight

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Mesoscale Simulation of Asphaltene Aggregation.

Jiang Wang¹, Andrew L Ferguson¹

¹Department of Physics, ‡Department of Materials Science and Engineering, and ¶Department of Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign , Urbana, Illinois 61801, United States.

The Journal of Physical Chemistry. B

|July 26, 2016

Summary

This summary is machine-generated.

Asphaltene aggregation follows a hierarchical model, forming nanoaggregates and networks. Molecular simulations reveal this self-assembly depends on asphaltene chemistry and concentration.

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Area of Science:

Petroleum Science
Materials Science
Computational Chemistry

Background:

Asphaltenes are heavy aromatic crude oil fractions known to aggregate and precipitate.
The Yen-Mullins hierarchy describes asphaltene aggregation, but molecular mechanisms are unclear.

Purpose of the Study:

To elucidate the molecular mechanisms of asphaltene self-assembly using advanced simulation techniques.
To investigate the influence of asphaltene chemistry and concentration on aggregation behavior.

Main Methods:

Coarse-grained molecular dynamics simulations utilizing all-atom data.
Simulations performed on high-performance GPU hardware over microsecond timescales.
Modeling the aggregation of hundreds of asphaltene molecules.

Main Results:

A hierarchical self-assembly mechanism consistent with the Yen-Mullins model was observed.
At increasing concentrations, monomers form 1D rod-like nanoaggregates, then clusters.
Long side chains hinder cluster formation; high concentrations yield a porous percolating network.

Conclusions:

Asphaltene aggregation is a hierarchical process sensitive to molecular structure and environment.
The study provides molecular insights into the formation of asphaltene aggregates and networks.
Observed aggregate lifetimes suggest a dynamic equilibrium between coagulation and fragmentation.