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Computing Entropy for Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization

Journal Article (2024)
Author(s)

S. Sharma (TU Delft - Engineering Thermodynamics)

Richard Baur (Shell Global Solutions International B.V.)

Marcello Rigutto (Shell Global Solutions International B.V.)

Erik Zuidema (Shell Global Solutions International B.V.)

Umang Agarwal (Shell Chemical LP)

Sofia Calero (Eindhoven University of Technology)

David Dubbeldam (Universiteit van Amsterdam)

Thijs J.H. J. H. Vlugt (TU Delft - Engineering Thermodynamics)

Research Group
Engineering Thermodynamics
DOI related publication
https://doi.org/10.3390/e26121120
More Info
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Publication Year
2024
Language
English
Research Group
Engineering Thermodynamics
Issue number
12
Volume number
26
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Abstract

Entropies for alkane isomers longer than C10 are computed using our recently developed linear regression model for thermochemical properties which is based on second-order group contributions. The computed entropies show excellent agreement with experimental data and data from Scott’s tables which are obtained from a statistical mechanics-based correlation. Entropy production and heat input are calculated for the hydroisomerization of C7 isomers in various zeolites (FAU-, ITQ-29-, BEA-, MEL-, MFI-, MTW-, and MRE-types) at 500 K at chemical equilibrium. Small variations in these properties are observed because of the differences in reaction equilibrium distributions for these zeolites. The effect of chain length on heat input and entropy production is also studied for the hydroisomerization of C7, C8, C10, and C14 isomers in MTW-type zeolite at 500 K. For longer chains, both heat input and entropy production increase. Enthalpies and absolute entropies of C7 hydroisomerization reaction products in MTW-type zeolite increase with higher temperatures. These findings highlight the accuracy of our linear regression model in computing entropies for alkanes and provide insight for designing and optimizing zeolite-catalyzed hydroisomerization processes.