Solubility Modeling of Athabasca Vacuum Residue

The solubility parameters for ten fractions of Athabasca vacuum residue were calculated from molecular representations via group additivity methods. Two methods were used; Marrero-Gani and Fedors. The calculated parameters were compared between the fractions for consistency, and also compared with other literature sources. The results from the Marrero-Gani method were satisfactory in that the values were in the expected range and the results were consistent from fraction to fraction. The final stage of the work on group additivities was to estimate the solubility parameter values at the extraction temperature of 473 K, and then compare the solutes to the solvents. The solubility parameters of the solvents were calculated from correlations and from the molecular dynamic simulation; the latter method did not result in fulfilling values. The most reasonable solvent and solute solubility parameters were used to assess the utility of the solubility models to explain the trends. The solubility models were not suitable for these types of materials. Stability of heavy oil fractions undergoing mild thermal reactions were predicted computationally for limited sample cracked molecules.