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

Journal article (2024)

Authors

S. Sharma Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
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
Sofía Calero Eindhoven University of Technology
David Dubbeldam Universiteit van Amsterdam
T.J.H. Vlugt Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
Research Group
Engineering Thermodynamics (Mechanical, Maritime and Materials Engineering) (TU Delft)
More Info
expand_more

Published Date

2024

Language

English

Faculty

Mechanical, Maritime and Materials Engineering

Department

Process and Energy

Research Group

Engineering Thermodynamics

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.