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    Surrogate formulation and molecular characterization of sulfur species in vacuum residues using APPI and ESI FT-ICR mass spectrometry

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    Manuscript_revised 2_clean version.pdf
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    1.933Mb
    Format:
    PDF
    Description:
    Accepted manuscript
    Embargo End Date:
    2023-02-26
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    Type
    Article
    Authors
    Abdul Jameel, Abdul Gani
    Alquaity, Awad B.S.
    Campuzano, Felipe
    Emwas, Abdul-Hamid M.
    Saxena, Saumitra
    Sarathy, Mani cc
    Roberts, William L. cc
    KAUST Department
    Biological and Environmental Sciences and Engineering (BESE) Division
    Chemical Engineering Program
    Clean Combustion Research Center
    Combustion and Pyrolysis Chemistry (CPC) Group
    Mechanical Engineering Program
    NMR
    Physical Science and Engineering (PSE) Division
    high-pressure combustion (HPC) Research Group
    Date
    2021-02-26
    Embargo End Date
    2023-02-26
    Submitted Date
    2020-06-24
    Permanent link to this record
    http://hdl.handle.net/10754/667689
    
    Metadata
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    Abstract
    Vacuum residues (VR) are the bottom of the barrel products left after vacuum distillation of crude oils. VR are primarily used as feedstock for production of syn-gas and hydrogen via gasification; and heavy fuel oil (HFO) for use as fuel in power generation and shipping. However, VR contain relatively large amounts of sulfur (upto 8% by mass) and require the removal of varying amounts depending on the emission norms (eg. International Maritime Organization 2020 sulfur regulations). Understanding the fuel molecular structure and, in particular, the structure of sulfur species enables the adoption and optimization of suitable desulfurization strategies. In the present work, detailed molecular characterization of the sulfur species in VR was performed using positive ion atmospheric pressure photoionization (APPI) and electrospray ionization (ESI) coupled to Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometry (MS). Ions possessing mass to charge (m/z) in the range of 100 to 1200 were detected using the ultra-high resolution instrument and were resolved into unique chemical formulas (CcHhSsNnOo). The assigned masses were then divided into molecular classes based on the presence of heteroatoms, and plots of carbon number versus double bond equivalency (DBE) were made for each molecular class. The molecular classes were further sub-divided based on the presence of sulfur families like sulfides (Su), thiophenes (Th), benzothiophenes (BT), dibenzothiophenes (DBT) and benzonaphthothiophene (BNT) and their derivatives. A single surrogate molecule that represents the average structure of the VR sample was then designed based on the average molecular parameters (AMP) obtained from APPI and ESI FT-ICR MS. Plausible core skeletal structures of VR were drawn from the average DBE value, and then a symmetrical, alkylated, polyaromatic sulfur heterocycles (PASH) molecule was formulated as the VR surrogate. A number of physical and thermo-chemical properties of the VR surrogate were then predicted using quantitative structure property relationships (QSPR). The VR surrogate proposed here will enable high-fidelity computational studies, including chemical kinetic modeling, property estimation, and emissions modeling.
    Citation
    Abdul Jameel, A. G., Alquaity, A. B. S., Campuzano, F., Emwas, A.-H., Saxena, S., Sarathy, S. M., & Roberts, W. L. (2021). Surrogate formulation and molecular characterization of sulfur species in vacuum residues using APPI and ESI FT-ICR mass spectrometry. Fuel, 293, 120471. doi:10.1016/j.fuel.2021.120471
    Sponsors
    The authors at King Abdullah University of Science and Technology (KAUST) were supported by the KAUST Clean Fuels Consortium (KCFC) 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. This research used resources of the Core Labs of King Abdullah University of Science and Technology (KAUST). We would like to thank Dr.Wen Zhang from the Core Labs for his help with the FT-ICR experiments and Dr. Younes Mourad from Saudi Aramco for providing the VR sample.
    Publisher
    Elsevier BV
    Journal
    Fuel
    DOI
    10.1016/j.fuel.2021.120471
    Additional Links
    https://linkinghub.elsevier.com/retrieve/pii/S0016236121003471
    ae974a485f413a2113503eed53cd6c53
    10.1016/j.fuel.2021.120471
    Scopus Count
    Collections
    Articles; Biological and Environmental Sciences and Engineering (BESE) Division; Physical Science and Engineering (PSE) Division; Chemical Engineering Program; Mechanical Engineering Program; Clean Combustion Research Center

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