A minimalist functional group (MFG) approach for surrogate fuel formulation

Handle URI:
http://hdl.handle.net/10754/627370
Title:
A minimalist functional group (MFG) approach for surrogate fuel formulation
Authors:
Abdul Jameel, Abdul Gani ( 0000-0003-2219-4814 ) ; Naser, Nimal ( 0000-0002-2740-2179 ) ; Issayev, Gani; Touitou, Jamal; Ghosh, Manik Kumer ( 0000-0001-9356-9228 ) ; Emwas, Abdul-Hamid M.; Farooq, Aamir ( 0000-0001-5296-2197 ) ; Dooley, Stephen; Sarathy, Mani ( 0000-0002-3975-6206 )
Abstract:
Surrogate fuel formulation has drawn significant interest due to its relevance towards understanding combustion properties of complex fuel mixtures. In this work, we present a novel approach for surrogate fuel formulation by matching target fuel functional groups, while minimizing the number of surrogate species. Five key functional groups; paraffinic CH, paraffinic CH, paraffinic CH, naphthenic CH–CH and aromatic C–CH groups in addition to structural information provided by the Branching Index (BI) were chosen as matching targets. Surrogates were developed for six FACE (Fuels for Advanced Combustion Engines) gasoline target fuels, namely FACE A, C, F, G, I and J. The five functional groups present in the fuels were qualitatively and quantitatively identified using high resolution H Nuclear Magnetic Resonance (NMR) spectroscopy. A further constraint was imposed in limiting the number of surrogate components to a maximum of two. This simplifies the process of surrogate formulation, facilitates surrogate testing, and significantly reduces the size and time involved in developing chemical kinetic models by reducing the number of thermochemical and kinetic parameters requiring estimation. Fewer species also reduces the computational expenses involved in simulating combustion in practical devices. The proposed surrogate formulation methodology is denoted as the Minimalist Functional Group (MFG) approach. The MFG surrogates were experimentally tested against their target fuels using Ignition Delay Times (IDT) measured in an Ignition Quality Tester (IQT), as specified by the standard ASTM D6890 methodology, and in a Rapid Compression Machine (RCM). Threshold Sooting Index (TSI) and Smoke Point (SP) measurements were also performed to determine the sooting propensities of the surrogates and target fuels. The results showed that MFG surrogates were able to reproduce the aforementioned combustion properties of the target FACE gasolines across a wide range of conditions. The present MFG approach supports existing literature demonstrating that key functional groups are responsible for the occurrence of complex combustion properties. The functional group approach offers a method of understanding the combustion properties of complex mixtures in a manner which is independent, yet complementary, to detailed chemical kinetic models. The MFG approach may be readily extended to formulate surrogates for other complex fuels.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Chemical and Biological Engineering Program; Mechanical Engineering Program; Clean Combustion Research Center; Imaging and Characterization Core Lab
Citation:
Abdul Jameel AG, Naser N, Issayev G, Touitou J, Ghosh MK, et al. (2018) A minimalist functional group (MFG) approach for surrogate fuel formulation. Combustion and Flame 192: 250–271. Available: http://dx.doi.org/10.1016/j.combustflame.2018.01.036.
Publisher:
Elsevier BV
Journal:
Combustion and Flame
Issue Date:
20-Mar-2018
DOI:
10.1016/j.combustflame.2018.01.036
Type:
Article
ISSN:
0010-2180
Sponsors:
This work was supported by Saudi Aramco under the FUELCOM Program and by King Abdullah University of Science and Technology (KAUST). The work was also funded by KAUST competitive research funding awarded to the Clean Combustion Research Center. Work at Trinity College Dublin is supported by competitive research funding from King Abdullah University of Science and Technology (KAUST) and by Science Foundation Ireland under 13/SIRG/2185(X) and 16/ERCD/3685.
Additional Links:
https://www.sciencedirect.com/science/article/pii/S0010218018300403
Appears in Collections:
Articles; Advanced Nanofabrication, Imaging and Characterization Core Lab; Physical Sciences and Engineering (PSE) Division; Chemical and Biological Engineering Program; Mechanical Engineering Program; Clean Combustion Research Center

Full metadata record

DC FieldValue Language
dc.contributor.authorAbdul Jameel, Abdul Ganien
dc.contributor.authorNaser, Nimalen
dc.contributor.authorIssayev, Ganien
dc.contributor.authorTouitou, Jamalen
dc.contributor.authorGhosh, Manik Kumeren
dc.contributor.authorEmwas, Abdul-Hamid M.en
dc.contributor.authorFarooq, Aamiren
dc.contributor.authorDooley, Stephenen
dc.contributor.authorSarathy, Manien
dc.date.accessioned2018-03-21T06:53:42Z-
dc.date.available2018-03-21T06:53:42Z-
dc.date.issued2018-03-20en
dc.identifier.citationAbdul Jameel AG, Naser N, Issayev G, Touitou J, Ghosh MK, et al. (2018) A minimalist functional group (MFG) approach for surrogate fuel formulation. Combustion and Flame 192: 250–271. Available: http://dx.doi.org/10.1016/j.combustflame.2018.01.036.en
dc.identifier.issn0010-2180en
dc.identifier.doi10.1016/j.combustflame.2018.01.036en
dc.identifier.urihttp://hdl.handle.net/10754/627370-
dc.description.abstractSurrogate fuel formulation has drawn significant interest due to its relevance towards understanding combustion properties of complex fuel mixtures. In this work, we present a novel approach for surrogate fuel formulation by matching target fuel functional groups, while minimizing the number of surrogate species. Five key functional groups; paraffinic CH, paraffinic CH, paraffinic CH, naphthenic CH–CH and aromatic C–CH groups in addition to structural information provided by the Branching Index (BI) were chosen as matching targets. Surrogates were developed for six FACE (Fuels for Advanced Combustion Engines) gasoline target fuels, namely FACE A, C, F, G, I and J. The five functional groups present in the fuels were qualitatively and quantitatively identified using high resolution H Nuclear Magnetic Resonance (NMR) spectroscopy. A further constraint was imposed in limiting the number of surrogate components to a maximum of two. This simplifies the process of surrogate formulation, facilitates surrogate testing, and significantly reduces the size and time involved in developing chemical kinetic models by reducing the number of thermochemical and kinetic parameters requiring estimation. Fewer species also reduces the computational expenses involved in simulating combustion in practical devices. The proposed surrogate formulation methodology is denoted as the Minimalist Functional Group (MFG) approach. The MFG surrogates were experimentally tested against their target fuels using Ignition Delay Times (IDT) measured in an Ignition Quality Tester (IQT), as specified by the standard ASTM D6890 methodology, and in a Rapid Compression Machine (RCM). Threshold Sooting Index (TSI) and Smoke Point (SP) measurements were also performed to determine the sooting propensities of the surrogates and target fuels. The results showed that MFG surrogates were able to reproduce the aforementioned combustion properties of the target FACE gasolines across a wide range of conditions. The present MFG approach supports existing literature demonstrating that key functional groups are responsible for the occurrence of complex combustion properties. The functional group approach offers a method of understanding the combustion properties of complex mixtures in a manner which is independent, yet complementary, to detailed chemical kinetic models. The MFG approach may be readily extended to formulate surrogates for other complex fuels.en
dc.description.sponsorshipThis work was supported by Saudi Aramco under the FUELCOM Program and by King Abdullah University of Science and Technology (KAUST). The work was also funded by KAUST competitive research funding awarded to the Clean Combustion Research Center. Work at Trinity College Dublin is supported by competitive research funding from King Abdullah University of Science and Technology (KAUST) and by Science Foundation Ireland under 13/SIRG/2185(X) and 16/ERCD/3685.en
dc.publisherElsevier BVen
dc.relation.urlhttps://www.sciencedirect.com/science/article/pii/S0010218018300403en
dc.rightsNOTICE: this is the author’s version of a work that was accepted for publication in Combustion and Flame. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Combustion and Flame, [192, , (2018-03-20)] DOI: 10.1016/j.combustflame.2018.01.036 . © 2018. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/en
dc.subject1H NMR spectroscopyen
dc.subjectFunctional groupen
dc.subjectIgnition delay time (IDT)en
dc.subjectRapid compression machine (RCM)en
dc.subjectSurrogateen
dc.subjectThreshold sooting index (TSI)en
dc.subjectVirtual smoke pointen
dc.titleA minimalist functional group (MFG) approach for surrogate fuel formulationen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentChemical and Biological Engineering Programen
dc.contributor.departmentMechanical Engineering Programen
dc.contributor.departmentClean Combustion Research Centeren
dc.contributor.departmentImaging and Characterization Core Laben
dc.identifier.journalCombustion and Flameen
dc.eprint.versionPost-printen
dc.contributor.institutionSchool of Physics, Trinity College Dublin, Dublin, , Irelanden
kaust.authorAbdul Jameel, Abdul Ganien
kaust.authorNaser, Nimalen
kaust.authorIssayev, Ganien
kaust.authorEmwas, Abdul-Hamid M.en
kaust.authorFarooq, Aamiren
kaust.authorSarathy, Manien
All Items in KAUST are protected by copyright, with all rights reserved, unless otherwise indicated.