A systematic methodology for kinetic modeling of chemical reactions applied to n-hexane hydroisomerization

Kinetic modeling provides chemical engineers with a unique opportunity to better understand reaction kinetics in general and the underlying chemistry in particular. How to systematically approach a modeling assignment in chemical reaction kinetics is typically less clear, especially for novices in t...

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Bibliographic Details
Published in:AIChE journal Vol. 61; no. 3; pp. 880 - 892
Main Authors: Toch, Kenneth, Thybaut, Joris W., Marin, Guy B.
Format: Journal Article
Language:English
Published: New York Blackwell Publishing Ltd 01.03.2015
American Institute of Chemical Engineers
Subjects:
bifunctional zeolite
Catalysts
Chemical engineering
Chemical engineers
Chemical reactions
Data analysis
hydroisomerization
kinetic modeling
Kinetics
Mathematical analysis
Mathematical models
Methodology
n-hexane
Optimization
Reaction kinetics
Regression
systematic approach
ISSN:0001-1541, 1547-5905
Online Access:Get full text
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Summary:Kinetic modeling provides chemical engineers with a unique opportunity to better understand reaction kinetics in general and the underlying chemistry in particular. How to systematically approach a modeling assignment in chemical reaction kinetics is typically less clear, especially for novices in the field. The proposed modeling methodology pursues an adequate compromise between statistical significance and physical meaning of the kinetic model and the corresponding parameters and typically results in models of an appropriate complexity. It comprises the following activities: (1) data analysis, aiming at qualitative information on the reaction mechanism and corresponding rate equations, (2) model regression to quantify this information via optimal parameter values, and (3) validation of the statistical significance and physical meaning of the parameter estimates. This methodology is successfully applied to n‐hexane hydroisomerization on a bifunctional catalyst. © 2014 American Institute of Chemical Engineers AIChE J, 61: 880–892, 2015
Bibliography:istex:96AA5D1E75E6CB63E40294AF9E484D86B2249D4F
European Commission in the 7th Framework Programme - No. GA n°228953
Long Term Structural Methusalem Funding
ark:/67375/WNG-L5LQZBVC-3
ArticleID:AIC14680
Flemish Government
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ISSN:0001-1541
1547-5905
DOI:10.1002/aic.14680