화학공학소재연구정보센터
Energy & Fuels, Vol.34, No.12, 16081-16088, 2020
Deterring Effect of Resins on the Aggregation of Asphaltenes in n-Heptane
Asphaltene precipitation can cause clogged pipelines, of which the alleviation costs the oil industry billions of dollars per year. Asphaltenes are a diverse set of macromolecules native to crude oil and are classified by their lack of solubility in light alkanes. Resins are another native component of crude oil that have been implicated in both deterring and promoting asphaltene aggregation. Here, we design a systematic set of model asphaltenes and resins to investigate the molecular features that affect the initial stages of asphaltene precipitation. We use extensive all-atom molecular dynamics simulations to quantify aggregation behavior based on the isodesmic aggregation free energy of each system. These free energies are then fit to a linear model based on asphaltene and resin molecular features. We find that all model resins tested for this study either deter or do not affect asphaltene aggregation in a light crude oil environment. The inclusion of heteroatoms (0.22 kcal mol(-1) atom(-1)) and aromatic carbon atoms (0.06 kcal mol(-1) atom(-1)) in resins have the largest deterring effect on asphaltene precipitation. These findings and models represent a possible framework for using select resins to prevent asphaltene precipitation.