Application of Quantum Chemical Calculations for Studying Thermochemistry, Kinetics, and Catalytic Mechanisms of In Situ Upgrading

Abstract

In situ upgrading is a promising approach to increase the productivity of oil wells through improving the rheological properties of heavy oil fractions. Quantum chemical calculations can serve as a valuable tool in the development of catalysts for different chemical transformations occurring in oil reservoirs under extreme conditions. This chapter describes the general methodology, calculation techniques, and preliminary results of applying quantum chemistry methods for studying complex physicochemical phenomena that accompany the in situ upgrading processes. Model compounds with typical heteroatomic bonds can be very helpful when studying the mechanisms, kinetics, and thermodynamics of in situ upgrading processes by quantum chemistry methods. To theoretically treat the cleavage of heteroatomic bonds, it is important to clearly understand the mechanisms of processes that take place during aquathermolysis at the molecular level. Model compounds with typical heteroatomic bonds can be of great assistance when studying the mechanisms, kinetics, and thermodynamics of these processes.