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    Energetic Molecules as Future Octane Boosters: Theoretical and Experimental Study

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    Name:
    PhD_Dissertation-Final-1.pdf
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    3.201Mb
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    PDF
    Description:
    Mohannad Al-Khodaier - Final Paper Submission
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    Type
    Dissertation
    Authors
    Al-Khodaier, Mohannad cc
    Advisors
    Sarathy, Mani cc
    Committee members
    Takanabe, Kazuhiro cc
    Cavallo, Luigi cc
    Morsy, Mohammed Ali
    Program
    Chemical and Biological Engineering
    KAUST Department
    Physical Science and Engineering (PSE) Division
    Date
    2018-06
    Permanent link to this record
    http://hdl.handle.net/10754/630113
    
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    Abstract
    The utilization of energetic strained molecules may be one way to mitigate carbon emissions or better and more economical fuel blends. To investigate candidate molecules, limonene and dicyclopentadiene, both theoretical and experimental procedures were implemented here. Computational quantum chemistry methods were employed to determine the thermodynamic properties and kinetic parameters for the hydrogen-abstraction reactions of limonene by a hydrogen atom. Geometry optimization and energy calculation was conducted for all stable species and transition states using Gaussian 09. The rate constants of the H-abstraction reactions were calculated using conventional transition state theory, as implemented in ChemRate software. The obtained values were fitted over the temperature range of 298 – 2000 K to obtain the modified Arrhenius parameters. Increasing the anti-knock quality of gasoline fuels can enable higher efficiency in spark ignition engines. This study explores blending the anti-knock quality of dicyclopentadiene (DCPD, a by-product of ethylene production from naphtha cracking), with various gasoline fuels. The blends were tested in an ignition quality tester (IQT) and a modified cooperative fuel research (CFR) engine operating under homogenous charge compression ignition (HCCI) and knock limited spark advance (KLSA) conditions. Ethanol is widely used as a gasoline blending component in many markets, due to current fuel regulations. The test results of DCPD-gasoline blends were compared to those of ethanol-gasoline blends. Furthermore, the anti-knock properties of dicyclopentadiene (DCPD) as an additive to primary reference fuels (PRF) and toluene primary reference fuels (TPRF) have been investigated. The research octane number (RON) and motor octane number (MON) were measured using cooperative fuels research (CFR) engine for four different fuel blends. Moreover, the ignition delay times of these mixtures were measured in a high-pressure shock tube at 40 bar and stoichiometric mixtures over a temperature range of [700-1200 K]. Ignition delay measurements were also conducted using rapid compression machine (RCM) at stoichiometric conditions and 20 bar. An ignition quality tester (IQT) compared ignition delay times of iso-octane and DCPD. Furthermore, a chemical kinetic auto-ignition model was designed to simulate the IDT experiments.
    Citation
    Al-Khodaier, M. (2018). Energetic Molecules as Future Octane Boosters: Theoretical and Experimental Study. KAUST Research Repository. https://doi.org/10.25781/KAUST-A8K23
    DOI
    10.25781/KAUST-A8K23
    ae974a485f413a2113503eed53cd6c53
    10.25781/KAUST-A8K23
    Scopus Count
    Collections
    Dissertations; Physical Science and Engineering (PSE) Division; Chemical Engineering Program

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