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

Handle URI:
http://hdl.handle.net/10754/607160
Title:
Calculation of average molecular parameters, functional groups, and a surrogate molecule for heavy fuel oils using 1H and 13C NMR spectroscopy
Authors:
Abdul Jameel, Abdul Gani; Elbaz, Ayman M.; Emwas, Abdul-Hamid M.; Roberts, William L. ( 0000-0003-1999-2831 ) ; Sarathy, Mani ( 0000-0002-3975-6206 )
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.
KAUST Department:
Clean Combustion Research Center; Imaging and Characterization Core Lab
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
Publisher:
American Chemical Society (ACS)
Journal:
Energy & Fuels
Issue Date:
22-Apr-2016
DOI:
10.1021/acs.energyfuels.6b00303
Type:
Article
ISSN:
0887-0624; 1520-5029
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.
Additional Links:
http://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.6b00303
Appears in Collections:
Articles; Advanced Nanofabrication, Imaging and Characterization Core Lab; Clean Combustion Research Center

Full metadata record

DC FieldValue Language
dc.contributor.authorAbdul Jameel, Abdul Ganien
dc.contributor.authorElbaz, Ayman M.en
dc.contributor.authorEmwas, Abdul-Hamid M.en
dc.contributor.authorRoberts, William L.en
dc.contributor.authorSarathy, Manien
dc.date.accessioned2016-04-26T13:44:04Zen
dc.date.available2016-04-26T13:44:04Zen
dc.date.issued2016-04-22en
dc.identifier.citationCalculation of average molecular parameters, functional groups, and a surrogate molecule for heavy fuel oils using 1H and 13C NMR spectroscopy 2016 Energy & Fuelsen
dc.identifier.issn0887-0624en
dc.identifier.issn1520-5029en
dc.identifier.doi10.1021/acs.energyfuels.6b00303en
dc.identifier.urihttp://hdl.handle.net/10754/607160en
dc.description.abstractHeavy 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.en
dc.description.sponsorshipResearch 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.en
dc.language.isoenen
dc.publisherAmerican Chemical Society (ACS)en
dc.relation.urlhttp://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.6b00303en
dc.rightsThis document is the Accepted Manuscript version of a Published Work that appeared in final form in Energy & Fuels, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.6b00303.en
dc.titleCalculation of average molecular parameters, functional groups, and a surrogate molecule for heavy fuel oils using 1H and 13C NMR spectroscopyen
dc.typeArticleen
dc.contributor.departmentClean Combustion Research Centeren
dc.contributor.departmentImaging and Characterization Core Laben
dc.identifier.journalEnergy & Fuelsen
dc.eprint.versionPost-printen
dc.contributor.institutionFaculty of Engineering, Helwan University, Cairo, Egypten
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorAbdul Jameel, Abdul Ganien
kaust.authorElbaz, Ayman M.en
kaust.authorEmwas, Abdul-Hamid M.en
kaust.authorRoberts, William L.en
kaust.authorSarathy, Manien
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