This thesis begins the development of a new approach to the kinetic modeling of complex hydrocarbon mixtures. The approach is based on functional group reactions and its implementation involves three steps. The first step is to characterize complex hydrocarbon mixtures, such as coal-derived liquids, heavy oils and shale oils, in terms of their constituent functional groups. A methodology is defined for estimating functional group concentrations from elemental analysis and NMR data. Mass spectra, infared spectra, separation yields and other analytical data may also be incorporated into the concentration estimates. The methodology is demonstrated for a heavy oil and for a wide variety of coal liquids.
The concentrations provide a starting point for kinetic modeling. The second step of the modeling procedure is to determine the rates and pathways of the reactions of the functional groups by investigating the reactions of pure compounds containing the same functionalities. The reactions of a number of these model compound systems were examined. The studies focused on the reactions of atomic hydrogen under conditions appropriate to coal liquefaction.
The final step in the modeling is the development of a mathematical model which can predict changes in functional group concentrations given initial concentrations and reaction rates. This is outside the scope of this thesis, but general guidelines and valid simplifications are discussed.
