Preliminary Results on Molecular Modeling of Asphaltenes Using Structure Elucidation Programs in Conjunction with Molecular Simulation Programs

Molecular modeling using structure elucidation programs in conjunction with molecular simulation programs has been performed on asphaltene molecules, the heaviest fraction of crude oil, in order to obtain a chemical model allowing us to tentatively study their physicochemical properties. We have analyzed Boscan asphaltenes (Venezuela) derived from a marine source rock. The different steps of this molecular modeling are described. First, a 3-D chemical representation of Boscan asphaltene is defined from an analytical data set. Second, the results of molecular dynamic simulations indicate that only a few stable conformations are possible due to the high reticulation of the model of the asphaltene unit obtained.