Abstract
In this work several issues related to asphaltenes and asphaltene aggregates such as isolation of real asphaltene molecules and comparison of these with average structures obtained using regular analytics laboratory techniques are presented. Several molecular organic models were used to simulate asphaltene in solution and aggregates formation in the two solvents toluene and THF employed. The results, obtained from simulation calculations using molecular dynamics were compared with experimental chromatography results obtained using the micro gel permeation chromatography (μGPC), inductively coupled plasma (ICP) mass spectra (MS) combined technique (GPC ICP MS for short). In this case reasonable hydrodynamic ratios and size distribution were obtained for asphaltenes and their corresponding subfractions A1 and subfraction A2. Comparison between experimental sample profiles, transmission of electron microscopy (TEM) data, and molecular dynamics allows for estimation of hydrodynamic ratios of around 8 nm. Highly aromatic and island type molecular model A30 and continental type molecular model A40 were employed in the molecular dynamics to built colloids. In this case open-like colloids (A40) and compact-like colloids A30 were obtained. Subjects such as trapped compounds (TC), metallic porphyrins, and colloidal dipole moments were also studied. Studies of the adsorption behavior of asphaltenes on several macroscopic and nanoscopic surfaces are presented and show the tendency of the asphaltene to adsorb in aggregate form.