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Computer generation of reaction schemes and rate equations for thermal cracking
Author(s) -
Hillewaert L. P.,
Dierickx J. L.,
Froment G. F.
Publication year - 1988
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.690340104
Subject(s) - cracking , representation (politics) , thermal , software , relation (database) , rate equation , computer science , order (exchange) , chemistry , theoretical computer science , algorithm , thermodynamics , kinetics , data mining , programming language , physics , finance , quantum mechanics , politics , political science , law , economics
Reaction schemes for the thermal cracking of paraffins, naphthenes, olefins, and aromatics, and the associated rate equations, are generated by an algorithm based upon Boolean relation matrices. In order to reduce calculation times for the heavier components, a self‐learning system is introduced. This self‐learning system avoids repetition of identical calculations by recognizing intermediate species, for which the reaction schemes have already been generated. The software includes routines for standardizing the representation of the species, an information retrieval system, and libraries containing the necessary information for recognition of the species and the reaction schemes for these species.