Dependence of Reactivity on the Structural and Physicochemical Characteristics of Heavy Highly Viscous Oil Components

Abstract

A quantum-chemical analysis of the solubility of the high-molecular-weight components of heavy oil containing aromatic and paraffin fragments and N, O, and S heteroatoms was carried out. The results of the calculation of the heats of formation ΔН₂₉₈ of model compounds and their complexes by the RMZ method calibrated using test molecules were obtained. It was shown that the dimers of macromolecules containing alkyl groups and heteroatoms are more stable and better solvated in heptane than in benzene. There is a linear relationship between the free energies of solvation of model compounds in benzene and heptane. According to the thermodynamic calculations of an equilibrium reaction composition, the formation of new complex structures between hydrogen donors and acceptors is possible.