{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,10]],"date-time":"2026-03-10T21:18:32Z","timestamp":1773177512797,"version":"3.50.1"},"reference-count":43,"publisher":"MDPI AG","issue":"12","license":[{"start":{"date-parts":[[2024,12,21]],"date-time":"2024-12-21T00:00:00Z","timestamp":1734739200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"NWO Domain Science for the use of supercomputer facilities"},{"name":"Netherlands Organization for Scientific Research (NWO)"},{"name":"Netherlands Ministry of Economic Affairs and Climate Policy"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Entropy"],"abstract":"<jats:p>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\u2019s 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.<\/jats:p>","DOI":"10.3390\/e26121120","type":"journal-article","created":{"date-parts":[[2024,12,23]],"date-time":"2024-12-23T02:39:56Z","timestamp":1734921596000},"page":"1120","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Computing Entropy for Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization"],"prefix":"10.3390","volume":"26","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8345-7433","authenticated-orcid":false,"given":"Shrinjay","family":"Sharma","sequence":"first","affiliation":[{"name":"Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628 CB Delft, The Netherlands"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Richard","family":"Baur","sequence":"additional","affiliation":[{"name":"Shell Global Solutions International B.V., Grasweg 39, 1031 HW Amsterdam, The Netherlands"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3671-3446","authenticated-orcid":false,"given":"Marcello","family":"Rigutto","sequence":"additional","affiliation":[{"name":"Shell Global Solutions International B.V., Grasweg 39, 1031 HW Amsterdam, The Netherlands"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Erik","family":"Zuidema","sequence":"additional","affiliation":[{"name":"Shell Global Solutions International B.V., Grasweg 39, 1031 HW Amsterdam, The Netherlands"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Umang","family":"Agarwal","sequence":"additional","affiliation":[{"name":"Shell Chemical LP, Monaca, PA 15061, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9535-057X","authenticated-orcid":false,"given":"Sofia","family":"Calero","sequence":"additional","affiliation":[{"name":"Department of Applied Physics, Eindhoven University of Technology, 5600 MB Eindhoven, The Netherlands"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4382-1509","authenticated-orcid":false,"given":"David","family":"Dubbeldam","sequence":"additional","affiliation":[{"name":"Van \u2019t Hoff Institute of Molecular Sciences, University of Amsterdam, Science Park 904, 1098 XH Amsterdam, The Netherlands"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Thijs J. H.","family":"Vlugt","sequence":"additional","affiliation":[{"name":"Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628 CB Delft, The Netherlands"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2024,12,21]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"100054","DOI":"10.1016\/j.egyai.2021.100054","article-title":"Predicting entropy and heat capacity of hydrocarbons using machine learning","volume":"4","author":"Aldosari","year":"2021","journal-title":"Energy AI"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"275","DOI":"10.1016\/S0045-6535(96)00377-3","article-title":"Aqueous solubility prediction of environmentally important chemicals from the mobile order thermodynamics","volume":"34","author":"Ruelle","year":"1997","journal-title":"Chemosphere"},{"key":"ref_3","unstructured":"Moran, M.J., Shapiro, H.N., Boettner, D.D., and Bailey, M.B. 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