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

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