Construction of a Small-Sized Simplified Chemical Kinetics Model for the Simulation of n-Propylcyclohexane Combustion Properties

Hossein S. Saraee (), Kevin J. Hughes and Mohamed Pourkashanian
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Hossein S. Saraee: Energy 2050, Department of Mechanical Engineering, The University of Sheffield, Sheffield S3 7RD, UK
Kevin J. Hughes: Energy 2050, Department of Mechanical Engineering, The University of Sheffield, Sheffield S3 7RD, UK
Mohamed Pourkashanian: Energy 2050, Department of Mechanical Engineering, The University of Sheffield, Sheffield S3 7RD, UK

Energies, 2024, vol. 17, issue 5, 1-10

Abstract: The development of a compact mechanism has made a great contribution to work on the combustion of hydrocarbon species and facilitates the investigations on chemical kinetics and computational fluid dynamics (CFD) studies. N-propylcyclohexane (NPCH) is one of the important components for jet, diesel, and gasoline fuels which needs a reliable compact reaction kinetics mechanism. This study aims to investigate the construction of a well-validated mechanism for NPCH with a simplified chemical kinetics model that delivers a good prediction ability for the key combustion parameters in a wide range of conditions (temperatures, pressures, and equivalence rates). The NPCH reaction kinetic mechanism was constructed with the aid of a coupling process, simplification process, rate modification, and a combination of standard reduction methods. The model includes a simplified sub-mechanism with 16 species and 58 reactions and a semi-detailed core mechanism with 56 species and 390 reactions. Two key parameters including ignition delay time and laminar flame speed are simulated by the use of ANSYS Chemkin-Pro. The simulation results for these parameters are validated against the available data in the literature, and the results show a good agreement compared to the experimental data over a wide range of conditions covering low to high temperatures at different pressures and equivalence ratios.

Keywords: n-propylcyclohexane; skeletal mechanism; reaction kinetics; autoignition; laminar flame speed (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2024
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