Molecular Kinetic Modeling of Catalytic Naphtha Reforming: A Review of Complexities and Solutions

Syed A. Ali, Ali H. Alshareef, Rajesh Theravalappil, Hassan S. Alasiri, Mohammad M. Hossain*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

Kinetic modeling is receiving more attention in recent years due to the availability of advanced computational tools and enhancement in the accuracy of analytical techniques. These advances facilitate investigation of the chemical transformations on a molecular level rather than on the bulk properties, such as density, distillation cuts, or octane number. Molecular kinetic modeling of catalytic naphtha reforming is of particular interest as it processes light petroleum fraction that enable full molecular-level analysis. Moreover, the process is an important source of valuable chemicals, hydrogen, and high-octane transportation fuel. Over the years, the goal of the kinetic modeling has evolved from predicting the octane number or other properties of reformate to tracking a particular molecule, such as benzene. Several kinetic models are published in the last decade–each of them strived to adopt somewhat different approach either in the complexity of proposed reaction network or in the methodology of estimating the kinetic parameters. The approaches that have been considered in formulating the rate expressions include: (i) classical power-law model; (ii) models based on Langmuir-Hinshelwood–Hougen–Watson kinetics; (iii) structure-oriented kinetics approach; and (iv) single-event fundamental model. The review presents a systematic comparison of these kinetic models in depth as well as their limitations. An appraisal of the mathematical methods for estimation of kinetic parameters and the computational tools employed for determination of the numerical values of these parameters is made. Finally, the current trends and outlook of this field is presented.

Original languageEnglish
Pages (from-to)1358-1411
Number of pages54
JournalCatalysis Reviews
Volume65
Issue number4
DOIs
StatePublished - 2023

Bibliographical note

Publisher Copyright:
© 2022 Taylor & Francis.

Keywords

  • Catalytic naphtha reforming
  • aromatics
  • hydrogen
  • molecular kinetic modeling
  • reaction networks

ASJC Scopus subject areas

  • Catalysis
  • General Chemistry
  • Process Chemistry and Technology

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