Understanding the Nano Aggregation of Asphaltenes through Molecular Simulations

  • Andrew Whittenbarger


Asphaltenes, widely known as the “cholesterol of petroleum”, are the heaviest and most polarizable components of crude oil. They are known to be one of the largest causes for fouling in pipe walls, valves and other equipment resulting in the requirement of down-time and cleaning, that cost the petroleum industry billions of dollars in maintenance every year. Understanding the behavior of asphaltenes in crude oil is particularly important in locations where enhanced oil recovery (EOR) strategies are required. Despite the enormous amount of experimental and modeling efforts devoted to the characterization of asphaltene structure and behavior, there is still a lack of understanding of the aggregation mechanism at a molecular level. Molecular simulations, that incorporate atomistic details of asphaltenes, can fill this gap by giving insight into the mechanism of aggregation. They can be used to understand how aliphatic chains, heteroatoms, and asphaltene geometry affect aggregation.