000061675 001__ 61675
000061675 005__ 20190709135523.0
000061675 0247_ $$2doi$$a10.1016/j.combustflame.2016.11.017
000061675 0248_ $$2sideral$$a97445
000061675 037__ $$aART-2017-97445
000061675 041__ $$aeng
000061675 100__ $$aDe Bruycker, R.
000061675 245__ $$aExperimental and modeling study of the pyrolysis and combustion of 2-methyl-tetrahydrofuran
000061675 260__ $$c2017
000061675 5060_ $$aAccess copy available to the general public$$fUnrestricted
000061675 5203_ $$aSaturated cyclic ethers are being proposed as next-generation bio-derived fuels. However, their pyrolysis and combustion chemistry has not been well established. In this work, the pyrolysis and combustion chemistry of 2-methyl-tetrahydrofuran (MTHF) was investigated through experiments and detailed kinetic modeling. Pyrolysis experiments were performed in a dedicated plug flow reactor at 170 kPa, temperatures between 900 and 1100 K and a N2 (diluent) to MTHF molar ratio of 10. The combustion chemistry of MTHF was investigated by measuring mole fraction profiles of stable species in premixed flat flames at 6.7 kPa and equivalence ratios 0.7, 1.0 and 1.3 and by determining laminar burning velocities of MTHF/air flat flames with unburned gas temperatures of 298, 358 and 398 K and equivalence ratios between 0.6 and 1.6. Furthermore, a kinetic model for pyrolysis and combustion of MTHF was developed, which contains a detailed description of the reactions of MTHF and its derived radicals with the aid of new high-level theoretical calculations. Model calculated mole fraction profiles and laminar burning velocities are in relatively good agreement with the obtained experimental data. At the applied pyrolysis conditions, unimolecular decomposition of MTHF by scission of the methyl group and concerted ring opening to 4-penten-1-ol dominates over scission of the ring bonds; the latter reactions were significant in tetrahydrofuran pyrolysis. MTHF is mainly consumed by hydrogen abstraction reactions. Subsequent decomposition of the resulting radicals by ß-scission results in the observed product spectrum including small alkenes, formaldehyde, acetaldehyde and ketene. In the studied flames, unimolecular ring opening of MTHF is insignificant and consumption of MTHF through radical chemistry dominates. Recombination of 2-oxo-ethyl and 2-oxo-propyl, primary radicals in MTHF decomposition, with hydrogen atoms and carbon-centered radicals results in a wide range of oxygenated molecules.
000061675 536__ $$9info:eu-repo/grantAgreement/EC/FP7/ 290793/EU/Multiscale Analysis and Design for Process Intensification and Innovation/MADPII
000061675 540__ $$9info:eu-repo/semantics/openAccess$$aby-nc-nd$$uhttp://creativecommons.org/licenses/by-nc-nd/3.0/es/
000061675 590__ $$a4.494$$b2017
000061675 591__ $$aENERGY & FUELS$$b21 / 97 = 0.216$$c2017$$dQ1$$eT1
000061675 591__ $$aENGINEERING, CHEMICAL$$b17 / 137 = 0.124$$c2017$$dQ1$$eT1
000061675 591__ $$aENGINEERING, MULTIDISCIPLINARY$$b4 / 86 = 0.047$$c2017$$dQ1$$eT1
000061675 591__ $$aTHERMODYNAMICS$$b5 / 59 = 0.085$$c2017$$dQ1$$eT1
000061675 591__ $$aENGINEERING, MECHANICAL$$b6 / 128 = 0.047$$c2017$$dQ1$$eT1
000061675 592__ $$a2.427$$b2017
000061675 593__ $$aChemical Engineering (miscellaneous)$$c2017$$dQ1
000061675 593__ $$aChemistry (miscellaneous)$$c2017$$dQ1
000061675 593__ $$aPhysics and Astronomy (miscellaneous)$$c2017$$dQ1
000061675 593__ $$aFuel Technology$$c2017$$dQ1
000061675 593__ $$aEnergy Engineering and Power Technology$$c2017$$dQ1
000061675 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/acceptedVersion
000061675 700__ $$aTran, L.S.
000061675 700__ $$aCarstensen, H.H.
000061675 700__ $$aGlaude, P.A.
000061675 700__ $$aMonge, F.
000061675 700__ $$0(orcid)0000-0003-4679-5761$$aAlzueta, M.U.$$uUniversidad de Zaragoza
000061675 700__ $$aBattin-Leclerc, F.
000061675 700__ $$aVan Geem, K.M.
000061675 7102_ $$15005$$2790$$aUniversidad de Zaragoza$$bDpto. Ing.Quím.Tecnol.Med.Amb.$$cÁrea Tecnologi. Medio Ambiente
000061675 773__ $$g176 (2017), 409-428$$pCombust. flame$$tCombustion and Flame$$x0010-2180
000061675 8564_ $$s1530366$$uhttps://zaguan.unizar.es/record/61675/files/texto_completo.pdf$$yPostprint
000061675 8564_ $$s39629$$uhttps://zaguan.unizar.es/record/61675/files/texto_completo.jpg?subformat=icon$$xicon$$yPostprint
000061675 909CO $$ooai:zaguan.unizar.es:61675$$particulos$$pdriver
000061675 951__ $$a2019-07-09-11:58:34
000061675 980__ $$aARTICLE