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    Understanding the blending octane behaviour of unsaturated hydrocarbons: A case study of C4 molecules and comparison with toluene

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    BON_Fuel_M_V12.pdf
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    Description:
    Accepted manuscript
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    Type
    Article
    Authors
    Li, Yang cc
    Shankar, Vijai cc
    Yalamanchi, Kiran K.
    Badra, Jihad
    Nicolle, André
    Sarathy, Mani cc
    KAUST Department
    Chemical Engineering Program
    Clean Combustion Research Center
    Combustion and Pyrolysis Chemistry (CPC) Group
    Mechanical Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2020-05-11
    Online Publication Date
    2020-05-11
    Print Publication Date
    2020-09
    Embargo End Date
    2022-05-11
    Submitted Date
    2020-01-31
    Permanent link to this record
    http://hdl.handle.net/10754/662930
    
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    Abstract
    Octane number (ON) is an important empirical parameter for developing and optimizing internal combustion engine (ICE) for knock resistance. Primary reference fuels (PRF) comprising iso-octane and n-heptane are the simplest gasoline surrogates. C4 hydrocarbons: butane isomers (n-butane and isobutane), butene isomers (1-butene, 2-butene and isobutene) and 1,3-butadiene are the smallest hydrocarbons with isomeric, saturated, unsaturated and conjugated bond structures, which makes them good candidates for understanding the blending octane behavior of saturated and unsaturated hydrocarbons. In this study, the blending octane behaviors of six PRF60 & C4 hydrocarbon mixtures were systematically investigated. A state-of-the-art kinetic models were used by merging the latest KAUST gasoline surrogate model with the AramcoMech 3.0 model. IDTs of stoichiometric fuel/air mixtures were simulated at wide range of pressure (20–50 atm) and temperature (600–1400 K). Three correlation equations were employed from the literature to predict the research octane number (RON) and motor octane number (MON) of all blends based on these calculated IDTs. Compared with the experimentally measured ON, the best correlation conditions and errors were identified. With the highest degree of unsaturation, 1,3-butadiene was found to be the strongest ON enhancer. Moreover, based on a polynomial correlation, a TPRF (PRF + toluene) blend was formulated by matching the RON and MON of PRF plus 1,3-butadiene blend, for a comparative analysis. Finally, the reactants’ consumption profile, flux and sensitivity analysis were simultaneously performed for explaining the chemistry behind the blending octane behavior of the PRF blends with 1,3-butadiene and toluene.
    Citation
    Li, Y., Bhavani Shankar, V. S., Yalamanchi, K. K., Badra, J., Nicolle, A., & Sarathy, S. M. (2020). Understanding the blending octane behaviour of unsaturated hydrocarbons: A case study of C4 molecules and comparison with toluene. Fuel, 275, 117971. doi:10.1016/j.fuel.2020.117971
    Sponsors
    The authors acknowledge the KAUST Supercomputing Laboratory (KSL) for providing the computing resources and technical supports.
    Publisher
    Elsevier BV
    Journal
    Fuel
    DOI
    10.1016/j.fuel.2020.117971
    Additional Links
    https://linkinghub.elsevier.com/retrieve/pii/S0016236120309674
    ae974a485f413a2113503eed53cd6c53
    10.1016/j.fuel.2020.117971
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Chemical Engineering Program; Mechanical Engineering Program; Clean Combustion Research Center

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