Generalized Model of Hydrocarbons Pyrolysis Using Automated Reactions Network Generation

Abstract

A computer program for the automated generation of steam-cracking reactions network (RNG) was developed. The RNG algorithms are based on graph theory tools. Kinetic parameters of generated reaction steps are derived using the information about the structure in the neighborhood of the reaction center by the developed group contribution method. Total radical activity in a reaction mixture is assumed to be stationary along the reactor. A method for estimating this activity in dependence on reactant structure and reaction conditions was also developed. Group contribution parameters were optimized using the results of laboratory experiments involving several pure hydrocarbons (n-alkanes, i-alkanes, cycloalkanes). The laboratory pyrolysis reactor was close to isobaric with plug-flow and specified temperature profile. Results of optimized model were in good agreement with experimental data obtained on a laboratory pyrolysis reactor.

Group additive modeling of substituent effects in monocyclic aromatic hydrocarbon radicals

“…In recent years, kinetic modeling has changed from being a manual reaction network assembling task performed by experienced kineticists to one in which software packages are used to generate comprehensive reaction mechanisms automatically based on user‐defined reaction rules. Such software packages need to keep track of the formation and consumption of all participating species, including reactive intermediates.…”

Co-Pyrolysis of Unsaturated C4 and Saturated C6+ Hydrocarbons—An Experimental Study to Evaluate Steam-Cracking Performance

“…The pyrolysis experiments were carried out using the pyrolysis gas chromatograph consisting of a quartz micro-reactor (Shimadzu Pyr-4A, Kyoto, Japan) on-line connected to a series of two gas chromatographs (Shimadzu GC 17-A). This system has been described in detail in our previous studies [ 23 , 24 ]; it provides very reliable results that are suitable for the development of mathematical models of pyrolysis reactions [ 25 , 26 ], which can be consequently used for a very complex evaluation of raw materials for pyrolysis processes [ 27 , 28 ].…”

Discerning complex reaction networks using automated generators

“…RNG and PRIM‐O are very recent examples of network generators that are applied to model pyrolysis processes. Each elementary reaction type in RNG is associated with a couple of rules, both formalized by graph algorithms.…”