Molecular‐level kinetic modeling of heavy oil fluid catalytic cracking process based on hybrid structural unit and bond‐electron matrix

Abstract

In this presented work, a heavy petroleum fluid catalytic cracking (FCC) process model based on the use of a hybrid structural unit and bond‐electron matrix (SU‐BEM) framework on a molecular level has been developed. The SU‐BEM uses a simplified structural unit to represent the petroleum's molecular structure and chemical conversion, while retaining substantial details regarding atom‐connectivity. The chemical reaction information from the FCC unit was characterized in terms of reaction rules, indicating the conversion between structural units. After implementing via iteration the reaction rules on feedstock molecules, a complex molecular reaction network was created, containing all the primary product molecules (~3,800) and the reactions (~7,500). Next, the process mathematical model was built, including the micro‐kinetic model and the FCC unit reactor model. For validation purposes, the product yield was selected as a predicted variable. Following a parameter estimation procedure, a good agreement between the calculated and experimental values was observed.

A Model of Catalytic Cracking: Catalyst Deactivation Induced by Feedstock and Process Variables

“…Other studies take into account catalyst deactivation by diffusion restrictions arising from pore clogging by coke using the effectiveness factor [17] or by a function of heavy aromatics adsorption formed from various reactions paths [18]. Special attention has been paid to the assessment of different types of coke deposited and their chemical nature (physical and chemical) on the basis of the experimental dependence of coke yield on catalyst-to-oil ratio [19].…”

Enhancing the Conversion of Polycyclic Aromatic Hydrocarbons from Naphthenic Heavy Oil: Novel Process Design, Comparative Techno-Economic Analysis, and Life Cycle Assessment

“…The RFCC process and the DCC process are both simulated and modeled based on the industrial data, which process heavy oil at a processing capacity of 2.0 Mt/a. The modeling data and key process parameters are derived from industrial plants. , We also carry out an industrial scale-up design of the same scale for the DHTMP process according to the pilot-test data.…”

Enhanced Representation of Thermal Cracking Chemistry in the Context of Bitumen Partial Upgrading

“…The range of application of lump-based models is limited to tracking how the yields of different boiling fractions evolve within a certain range of conditions, as illustrated by recent studies. − By contrast, modeling approaches that treat the reaction chemistry at the molecular structure level can offer a much higher resolution for describing a thermal cracking process. There has been increasing interest in applying such detailed models to complex refinery processes, such as hydrotreating, − hydrocracking, − and fluid catalytic cracking . However, fewer efforts , have focused on developing process models of this nature for thermal cracking with commercially relevant feedstocks despite the considerable foundational work on hydrocarbon pyrolysis theory. − …”

“…There has been increasing interest in applying such detailed models to complex refinery processes, such as hydrotreating, 20−22 hydrocracking, 23−25 and fluid catalytic cracking. 26 However, fewer efforts 27,28 have focused on developing process models of this nature for thermal cracking with commercially relevant feedstocks despite the considerable foundational work on hydrocarbon pyrolysis theory. 29−31 To the best of our knowledge, modeling of thermal cracking/visbreaking under the operating regime of partial upgrading has not been explored at the molecular level.…”