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dc.contributor.authorGiri, Binod
dc.contributor.authorKHALED, Fethi
dc.contributor.authorSzőri, Milán
dc.contributor.authorViskolcz, Béla
dc.contributor.authorFarooq, Aamir
dc.date.accessioned2018-02-01T12:01:30Z
dc.date.available2018-02-01T12:01:30Z
dc.date.issued2016-06-24
dc.identifier.citationGiri BR, Khaled F, Szőri M, Viskolcz B, Farooq A (2017) An experimental and theoretical kinetic study of the reaction of OH radicals with tetrahydrofuran. Proceedings of the Combustion Institute 36: 143–150. Available: http://dx.doi.org/10.1016/j.proci.2016.06.016.
dc.identifier.issn1540-7489
dc.identifier.doi10.1016/j.proci.2016.06.016
dc.identifier.urihttp://hdl.handle.net/10754/627024
dc.description.abstractTetrahydrofuran (CHO, THF) and its alkylated derivatives of the cyclic ether family are considered to be promising future biofuels. They appear as important intermediates during the low-temperature oxidation of conventional hydrocarbon fuels and of heavy biofuels such as long-chain fatty acid methyl esters. The reaction of tetrahydrofuran with OH radicals was investigated in a shock tube, over a temperature range of 800-1340 K and at pressures near 1.5 bar. Hydroxyl radicals were generated by the rapid thermal decomposition of tert-butyl hydroperoxide, and a UV laser absorption technique was used to monitor the mole fraction of OH radicals. High-level CCSD(T)/cc-pV(D,T)Z//MP2/aug-cc-pVDZ quantum chemical calculations were performed to explore the chemistry of the THF+OH reaction system. Our calculations reveal that the THF+OH (R1) reaction proceeds via either direct or indirect H-abstraction from various sites, leading to the formation of tetrahydrofuran-2-yl (THF-R2) or tetrahydrofuran-3-yl (THF-R3) radicals and water. Theoretical kinetic analysis revealed that both channels are important under conditions relevant to combustion. To our knowledge, this is the first direct experimental and theoretical kinetic study of the reaction of tetrahydrofuran with OH radicals at high temperatures. The following theoretical rate expressions (in units of cmmols) are recommended for combustion modeling in the temperature range 800-1350 K: . k1(T)=4.11×1040.16em0ex(TK)2.69exp(1316.80.16em0exKT)2.em0ex0.16em0ex(THF+OH→Products) . k2(T)=6.930.16em0ex×10110.16em0ex(TK)0.41exp(-106.80.16em0exKT)2.em0ex0.16em0ex(THF+OH→THF-R20.16em0ex+H2O) . k3(T)=4.120.16em0ex×1030.16em0ex(TK)3.02exp(456.90.16em0exKT)2.em0ex0.16em0ex(THF+OH→THF-R30.16em0ex+H2O) . .
dc.description.sponsorshipFUELCOM program
dc.description.sponsorshipAbdullah University of Science and Technology
dc.publisherElsevier BV
dc.subjectAb initio
dc.subjectCyclic ethers
dc.subjectLaser absorption
dc.subjectShock tube
dc.subjectTetrahydrofuran
dc.titleAn experimental and theoretical kinetic study of the reaction of OH radicals with tetrahydrofuran
dc.typeArticle
dc.contributor.departmentChemical Kinetics & Laser Sensors Laboratory
dc.contributor.departmentClean Combustion Research Center
dc.contributor.departmentMechanical Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalProceedings of the Combustion Institute
dc.contributor.institutionDepartment of Chemical Informatics, Faculty of Education, University of Szeged, Boldogasszony sgt. 6, Szeged, Hungary
dc.contributor.institutionInstitute of Chemistry, Faculty of Materials Science and Engineering, University of Miskolc, Miskolc, Egyetemváros 1. A/2 ép. A.1, Hungary
kaust.personGiri, Binod
kaust.personKhaled, Fathi
kaust.personFarooq, Aamir
dc.date.published-online2016-06-24
dc.date.published-print2017


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