Geometric and Positional Isomer Effects on Ignition Behavior of Cycloalkanes: Implications for Sustainable Aviation Fuels

Zhibin Yang; Conor Faulhaber; Randall Boehm; Joshua Heyne

doi:10.1021/acs.energyfuels.5c03856

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Geometric and Positional Isomer Effects on Ignition Behavior of Cycloalkanes: Implications for Sustainable Aviation Fuels

Journal article

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Geometric and Positional Isomer Effects on Ignition Behavior of Cycloalkanes: Implications for Sustainable Aviation Fuels

Zhibin Yang, Conor Faulhaber, Randall Boehm and Joshua Heyne

Energy & fuels, Vol.39(38), pp.18641-18648

09/25/2025

DOI: https://doi.org/10.1021/acs.energyfuels.5c03856

Appears in Aviation Sustainability Center (ASCENT)

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Abstract

ASCENT

Combustion

Energy Conservation

Environmental Conservation

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.

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Title: Geometric and Positional Isomer Effects on Ignition Behavior of Cycloalkanes: Implications for Sustainable Aviation Fuels
Creators: Zhibin Yang - Washington State University, School of Engineering and Applied Sciences (TRIC)
Conor Faulhaber - Washington State University
Randall Boehm - Washington State University, School of Mechanical and Materials Engineering
Joshua Heyne - University of Dayton
Publication Details: Energy & fuels, Vol.39(38), pp.18641-18648
Academic Unit: Aviation Sustainability Center (ASCENT); Alternative Jet Fuel
Publisher: American Chemical Society
Number of pages: 8
Grants: 13-C-AJFE-WaSU-035, Federal Aviation Administration (United States, Washington) - FAA
13-C-AJFE-WaSU-044, Federal Aviation Administration (United States, Washington) - FAA
Identifiers: 99901313917901842
Language: English
Resource Type: Journal article