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    Calculation of average molecular parameters, functional groups, and a surrogate molecule for heavy fuel oils using 1H and 13C NMR spectroscopy

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    acs2Eenergyfuels2E6b00303.pdf
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    Type
    Article
    Authors
    Abdul Jameel, Abdul Gani cc
    Elbaz, Ayman M.
    Emwas, Abdul-Hamid M.
    Roberts, William L. cc
    Sarathy, Mani cc
    KAUST Department
    Chemical Engineering Program
    Clean Combustion Research Center
    Combustion and Pyrolysis Chemistry (CPC) Group
    Imaging and Characterization Core Lab
    Mechanical Engineering Program
    NMR
    Physical Science and Engineering (PSE) Division
    high-pressure combustion (HPC) Research Group
    Date
    2016-05-03
    Online Publication Date
    2016-05-03
    Print Publication Date
    2016-05-19
    Permanent link to this record
    http://hdl.handle.net/10754/607160
    
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    Abstract
    Heavy fuel oil (HFO) is primarily used as fuel in marine engines and in boilers to generate electricity. Nuclear Magnetic Resonance (NMR) is a powerful analytical tool for structure elucidation and in this study, 1H NMR and 13C NMR spectroscopy were used for the structural characterization of 2 HFO samples. The NMR data was combined with elemental analysis and average molecular weight to quantify average molecular parameters (AMPs), such as the number of paraffinic carbons, naphthenic carbons, aromatic hydrogens, olefinic hydrogens, etc. in the HFO samples. Recent formulae published in the literature were used for calculating various derived AMPs like aromaticity factor 〖(f〗_a), C/H ratio, average paraffinic chain length (¯n), naphthenic ring number 〖(R〗_N), aromatic ring number〖 (R〗_A), total ring number〖 (R〗_T), aromatic condensation index (φ) and aromatic condensation degree (Ω). These derived AMPs help in understanding the overall structure of the fuel. A total of 19 functional groups were defined to represent the HFO samples, and their respective concentrations were calculated by formulating balance equations that equate the concentration of the functional groups with the concentration of the AMPs. Heteroatoms like sulfur, nitrogen, and oxygen were also included in the functional groups. Surrogate molecules were finally constructed to represent the average structure of the molecules present in the HFO samples. This surrogate molecule can be used for property estimation of the HFO samples and also serve as a surrogate to represent the molecular structure for use in kinetic studies.
    Citation
    Calculation of average molecular parameters, functional groups, and a surrogate molecule for heavy fuel oils using 1H and 13C NMR spectroscopy 2016 Energy & Fuels
    Sponsors
    Research reported in this publication was supported by Alstom and by competitive research funding from King Abdullah University of Science and Technology (KAUST). The authors acknowledge support from the Clean Combustion Research Center under the Future Fuels research program.
    Publisher
    American Chemical Society (ACS)
    Journal
    Energy & Fuels
    DOI
    10.1021/acs.energyfuels.6b00303
    Additional Links
    http://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.6b00303
    ae974a485f413a2113503eed53cd6c53
    10.1021/acs.energyfuels.6b00303
    Scopus Count
    Collections
    Articles; Imaging and Characterization Core Lab; Physical Science and Engineering (PSE) Division; Chemical Engineering Program; Mechanical Engineering Program; Clean Combustion Research Center

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