Research Seminar Abstract

The oil industry spends billions of dollars annually cleaning clogged pipelines. Asphaltenes are a class of macromolecules indigenous to crude oil known to be the primary cause of such clogging due to their tendency to aggregate. The majority of previous work has focused on mixture of different types of asphaltenes. Furthermore, the role of resins, another component of crude oil, is not well known in the aggregation process. A molecular level understanding of the aggregation process will provide insight into alleviating its economic and environmental costs. We have performed molecular dynamics simulations of the aggregation of a set of model asphaltene molecules to gain atomistic insight on the effect of different molecular features on their aggregation behavior. Our results reveal that asphaltenes with larger aromatic core and larger number of heteroatoms have higher propensity for aggregation. Likewise, we have investigated the aggregation behavior of each asphaltene in the presence of a set of resins with comparable variability of molecular features. The majority of the resins we studied have a deterring effect on the aggregation of asphaltenes. Resins with similar characteristics to asphaltene tend to interact directly and interrupt aggregation of asphaltenes through limiting π-π stacking.