{"title":"Consistent thermodynamic properties for alicyclic components of jet fuels: Experimental data, estimation methods, and homologous series trends","authors":"Eugene Paulechka , Andrei Kazakov , Suphat Watanasiri , Abhijit Dutta","doi":"10.1016/j.fuel.2025.135222","DOIUrl":null,"url":null,"abstract":"<div><div>Alkylcycloalkanes represent a significant fraction of jet fuel components. An evaluation of their thermodynamic properties, enthalpies of formation in liquid and gas phases and enthalpies of vaporization, was conducted. A combination of available experimental data, up-to-date group-contribution methods, high-level quantum-chemical calculations, and homologous series trends was used to identify outliers and to recommend the most reliable values. The group-contribution approach was found to work well for the enthalpies of vaporization. Its performance for the enthalpies of formation in the liquid and gas phases was found to be substantially less effective, especially considering notable differences in this property among stereoisomers. Computationally affordable high-level <em>ab initio</em> results and homologous series trend analysis appeared more reliable. The recommended property values for 212 individual compounds and their isomeric mixtures were provided.</div></div>","PeriodicalId":325,"journal":{"name":"Fuel","volume":"397 ","pages":"Article 135222"},"PeriodicalIF":7.5000,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Fuel","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0016236125009470","RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/4/19 0:00:00","PubModel":"Epub","JCR":"Q2","JCRName":"ENERGY & FUELS","Score":null,"Total":0}
引用次数: 0
Abstract
Alkylcycloalkanes represent a significant fraction of jet fuel components. An evaluation of their thermodynamic properties, enthalpies of formation in liquid and gas phases and enthalpies of vaporization, was conducted. A combination of available experimental data, up-to-date group-contribution methods, high-level quantum-chemical calculations, and homologous series trends was used to identify outliers and to recommend the most reliable values. The group-contribution approach was found to work well for the enthalpies of vaporization. Its performance for the enthalpies of formation in the liquid and gas phases was found to be substantially less effective, especially considering notable differences in this property among stereoisomers. Computationally affordable high-level ab initio results and homologous series trend analysis appeared more reliable. The recommended property values for 212 individual compounds and their isomeric mixtures were provided.
期刊介绍：
The exploration of energy sources remains a critical matter of study. For the past nine decades, fuel has consistently held the forefront in primary research efforts within the field of energy science. This area of investigation encompasses a wide range of subjects, with a particular emphasis on emerging concerns like environmental factors and pollution.
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