- Guy B. Marin, Joris W. Thybaut and Kevin M. Van Geem (Laboratory for Chemical Technology, Ghent University, BE),
Major sources of fuels and bulk chemicals consist of complex mixtures of either hydrocarbons or oxygenates. Techniques for the characterization of the latter have progressed tremendously and allow to quantify their composition up to an unprecedented level of detail. Hence, it is possible to account explicitly for the elementary reactions that the feedstock molecules undergo. Very often a limited number of elementary reaction families allows to describe fully the conversion towards fuels or chemicals. The corresponding kinetic parameters have a well-defined chemical meaning and, hence, can in principle be calculated with so-called ab initio techniques. Having identified the relevant elementary reaction families, it is possible to generate the fully detailed reaction network by computer codes. These networks can contain several thousands of elementary reaction. However only a limited number of kinetic parameters are required to implement the reaction kinetics in reactor models allowing to design and optimize the corresponding industrial large-scale production processes.
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