Thermodynamic modelling of asphaltene stacking

Mineral oil residues contain a group of heavy polyaromatics known as the asphaltenes. Agglomeration of asphaltenes plays an important role in residue processing and influences product properties. To learn how to influence this agglomeration, an attempt has been made to quantitatively model the formation of stacks from single sheets, the first step in the process of agglomeration. We present here the theoretical basis of the model and the calculation of the model parameters using computer-aided molecular modeling. The rather crude model is tested with experimental data, and possible practical implications of the first results are discussed