Abstract
ABSTRACTMolecular dynamics (MD) simulations were performed to study the occurrence time of each stage of asphaltene aggregation from single molecules to a large flocculate with and without nonylphenol (NP) molecules as asphaltene dispersants. NPs reduce the size of asphaltene aggregates, and curb the clustering of nanoaggregates when they are added to the simulation box at nanoaggregation nucleation stage. These dispersants are able to break clusters into their constituent nanoaggregates when they are added at higher concentrations. Moreover, asphaltene–NP interactions change the structure of asphaltene flocculates from globular into filamentary.
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