III International Conference

PP-III-85MODELING OF EVOLUTION OF CARBONIC SUBSTANCES INAUTOCATALYTIC THERMAL PROCESSESTsyganova S.I., Tsyganov A.D. 1Institute of Chemistry and Chemical Technology SB RAS, Krasnoyarsk, Russia1 Krasnoyarsk State University, Krasnoyarsk, RussiaE-mail light@icct.ruIdeas and methodology of modeling of carbonic substance evolution are presented toreveal dialects of the composition-structure-property interdependence for transformation ofcomplex hydrocarbon composition (pitch) influenced by temperature. Thermochemicalconversion of the pitch is presented as a cyclic autocatalytic conjugate process requiringinsignificant total energy consumption. Phenyl was taken as an autocatalyst, inducing theseprocesses. The schematic model of pitch thermoconversion sketched out in form hexagonenabled to see carbonic substance evolution as development of the system on a whole.In the network of the environmental risk conception, laid by V.A. Koptug andA.G. Anshits at the close of the last century, an assessment of carcinogen risk of aluminummanufacturing has been given and main source of emission of carcinogenic substances, suchas carbonization processes of pitch, has been found [1, 2].Complex analysis of thermochemical conversion of pitch [3] has been carried out. As aresult, dynamics and routes of products formation, including carcinogenic substances, duringpitch carbonization have been shown.A progress in the study of carbonic substance thermoconversion has been made using theinterdisciplinary approach. Thermochemical conversion of carbonic substance has beenpresented as evolution of complex system, where continuous conjugate transition from fusionto decomposition reactions in gaseous, liquid and solid phases has been observed [4].The aim of this paper is modeling of the complex system evolution, which is the nextstage of studying of the carbonic substance thermoconversion.The modeling is based on the principle of energetic and structural conjugation of allsystem, where the high-energy intermediate is a driving force, causing the initiation of thereactions, accompanied by the migration of electrons and structural pattern recognition.The schematic model of evolution of pitch thermoconversion is shown in the hexagonform as benzene molecule, in which carbon atoms are associatively substituted by specificproducts (pitch – mesophase – semicoke – semiconductor – coke – tar), sequentially formedduring pitch carbonization. We suggest that the elementary aryl intermediate – phenyl is630