Home – Home – Jornals – Chemistry for Sustainable Development 2016 number 1

Results of theoretical studies of the thermal decomposition of substances present in the coke residue from primary coal processing are presented. On the basis of the molecular structure of coke residue represented by 1,3,5-triphenylbenzene, tetraphenylmethane, pentaphenylethane, hexaphenylethane, rubrene and benzoquinoline, the mechanism of thermal decomposition is proposed in the form of generalized chemical reactions. The possibility for reactions to proceed is substantiated by the calculated values of Gibbs energy, determined taking into account thermodynamic parameters of the structural fragments modelling the components of high-carbon coke residue. The changes of enthalpy and entropy of the proposed chemical reactions were calculated. The routes to the formation of the components of generator gas during the interaction of gaseous components with high-carbon substances allowing determination of the kinetic and thermal physical parameters of gasification process are shown.