Simple Simulation Model for Exploring the Effects of Solvent and Structure on Asphaltene Aggregation

N. J. H. Dunn, B. Gutama & W.G. Noid
Asphaltenes are operationally defined as the fraction of crude oil that is soluble in toluene but insoluble in n-heptane. According to the Yen–Mullins model, typical asphaltenes are relatively small molecules consisting of a single aromatic core flanked by aliphatic chains. The Yen–Mullins model posits that asphaltene aggregation proceeds via a hierarchical mechanism involving small nanoaggregates with stacked aromatic cores surrounded by a corona of aliphatic tails. In this work, we introduce a coarse-grained (CG) model...
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