{"title":"几何和位置异构体对环烷烃点火行为的影响：对可持续航空燃料的影响","authors":"Zhibin Yang*, , , Conor Faulhaber, , , Randall Boehm, , and , Joshua Heyne, ","doi":"10.1021/acs.energyfuels.5c03856","DOIUrl":null,"url":null,"abstract":"<p >This study investigates the ignition behavior of six dimethylcyclohexane (DMCH) isomers and <i>cis</i>-/<i>trans</i>-decalin, focusing on the effects of molecular geometry and substitution patterns. Ignition delay and derived cetane number (DCN) were measured using a CFR ignition quality tester under ASTM D6890 conditions. Among the DMCH isomers, <i>cis</i>-1,3-DMCH exhibited the highest reactivity (DCN = 37.4), while <i>cis</i>-1,2-DMCH showed the lowest (DCN = 21.8). The most significant stereochemical effect was observed between <i>cis</i>- and <i>trans</i>-1,3-DMCH, with a 12-unit DCN difference. Temperature- and pressure-dependent tests of decalin isomers revealed that <i>cis</i>-decalin consistently ignited faster and exhibited stronger pressure sensitivity, supporting a mechanistic interpretation based on 1,5- versus 1,6-H shift pathways. Additionally, the impact of trace polar degradation products on ignition delay (ID) was assessed, revealing significant ID reduction in trans isomers after storage. These findings highlight the need to consider geometric isomerism in kinetic modeling, sustainable aviation fuel formulation, and surrogate design, particularly for fuels rich in cycloalkanes.</p>","PeriodicalId":35,"journal":{"name":"Energy & Fuels","volume":"39 38","pages":"18641–18648"},"PeriodicalIF":5.3000,"publicationDate":"2025-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.energyfuels.5c03856","citationCount":"0","resultStr":"{\"title\":\"Geometric and Positional Isomer Effects on Ignition Behavior of Cycloalkanes: Implications for Sustainable Aviation Fuels\",\"authors\":\"Zhibin Yang*, , , Conor Faulhaber, , , Randall Boehm, , and , Joshua Heyne, \",\"doi\":\"10.1021/acs.energyfuels.5c03856\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >This study investigates the ignition behavior of six dimethylcyclohexane (DMCH) isomers and <i>cis</i>-/<i>trans</i>-decalin, focusing on the effects of molecular geometry and substitution patterns. Ignition delay and derived cetane number (DCN) were measured using a CFR ignition quality tester under ASTM D6890 conditions. Among the DMCH isomers, <i>cis</i>-1,3-DMCH exhibited the highest reactivity (DCN = 37.4), while <i>cis</i>-1,2-DMCH showed the lowest (DCN = 21.8). The most significant stereochemical effect was observed between <i>cis</i>- and <i>trans</i>-1,3-DMCH, with a 12-unit DCN difference. Temperature- and pressure-dependent tests of decalin isomers revealed that <i>cis</i>-decalin consistently ignited faster and exhibited stronger pressure sensitivity, supporting a mechanistic interpretation based on 1,5- versus 1,6-H shift pathways. Additionally, the impact of trace polar degradation products on ignition delay (ID) was assessed, revealing significant ID reduction in trans isomers after storage. These findings highlight the need to consider geometric isomerism in kinetic modeling, sustainable aviation fuel formulation, and surrogate design, particularly for fuels rich in cycloalkanes.</p>\",\"PeriodicalId\":35,\"journal\":{\"name\":\"Energy & Fuels\",\"volume\":\"39 38\",\"pages\":\"18641–18648\"},\"PeriodicalIF\":5.3000,\"publicationDate\":\"2025-09-16\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://pubs.acs.org/doi/pdf/10.1021/acs.energyfuels.5c03856\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Energy & Fuels\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://pubs.acs.org/doi/10.1021/acs.energyfuels.5c03856\",\"RegionNum\":3,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"ENERGY & FUELS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Energy & Fuels","FirstCategoryId":"5","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acs.energyfuels.5c03856","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"ENERGY & FUELS","Score":null,"Total":0}
Geometric and Positional Isomer Effects on Ignition Behavior of Cycloalkanes: Implications for Sustainable Aviation Fuels
This study investigates the ignition behavior of six dimethylcyclohexane (DMCH) isomers and cis-/trans-decalin, focusing on the effects of molecular geometry and substitution patterns. Ignition delay and derived cetane number (DCN) were measured using a CFR ignition quality tester under ASTM D6890 conditions. Among the DMCH isomers, cis-1,3-DMCH exhibited the highest reactivity (DCN = 37.4), while cis-1,2-DMCH showed the lowest (DCN = 21.8). The most significant stereochemical effect was observed between cis- and trans-1,3-DMCH, with a 12-unit DCN difference. Temperature- and pressure-dependent tests of decalin isomers revealed that cis-decalin consistently ignited faster and exhibited stronger pressure sensitivity, supporting a mechanistic interpretation based on 1,5- versus 1,6-H shift pathways. Additionally, the impact of trace polar degradation products on ignition delay (ID) was assessed, revealing significant ID reduction in trans isomers after storage. These findings highlight the need to consider geometric isomerism in kinetic modeling, sustainable aviation fuel formulation, and surrogate design, particularly for fuels rich in cycloalkanes.
期刊介绍：
Energy & Fuels publishes reports of research in the technical area defined by the intersection of the disciplines of chemistry and chemical engineering and the application domain of non-nuclear energy and fuels. This includes research directed at the formation of, exploration for, and production of fossil fuels and biomass; the properties and structure or molecular composition of both raw fuels and refined products; the chemistry involved in the processing and utilization of fuels; fuel cells and their applications; and the analytical and instrumental techniques used in investigations of the foregoing areas.
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