Computer modeling and simulation of the nanoaggregation and solubility of crude oil asphaltenes

摘要: The methodology of classical molecular dynamics provides useful tools for the simulation solution behaviour asphaltenes. aggregation and solubility properties this class molecules are studied at a full atomistic level. Average three-dimensional asphaltene models built on basis experimental data, collected from series crude oil samples. two such in four different solvents puts into evidence formation oligomeric clusters. Their analysis gives clues to initial stages nanometer scale. Hildebrand parameter is calculated whole collection models. This practical example obtaining physicochemical simulations applied average structures.