Study the Aggregation of A thabasca Anphaltenes by Molecular Mechanics(Abstract)

摘要

Through a series of extensive spectroscopic studies and chemical decomposition controlled, have been able to build molecular models of Athabasca asphaltenes that are very reliable. These models contain areas with naphthenic and aromatic rings linked by aliphatic bridges. We found that these areas were made by eight different types of molecular fragments. Models of Athabasca asphaltenes used here are the combinations of pairs of these fragments. A representative number of asphaltenes from these combinations, they did a study of energy depending on the angles of rotation around certain links C-C Bridges by Molecular Mechanics. As in all calculations of this thesis, we used the COMPASS force field and the 2006 Studio 4.0 Accelrys Materials Inc. Then proceeded to study the interaction energy of a series of simple aggregates (dimers) of the Athabasca asphaltenes models. We calculated the energies of the dimers formed with asphaltenes placed in 14 different positions. It was concluded that the most stable dimers were those which maximize the interaction (for overlap) between the aromatic areas and minimizes the steric repulsion of its other atomic groups.