Investigating the effect of oxy-fuel combustion and light coal volatiles interaction: A mass spectrometric study

Baroncelli, Martina; Felsmann, Daniel; Hansen, Nils; Pitsch, Heinz

doi:10.1016/j.combustflame.2019.03.017

Investigating the effect of oxy-fuel combustion and light coal volatiles interaction: A mass spectrometric study

Journal Article · Fri Mar 29 00:00:00 EDT 2019 · Combustion and Flame

DOI:https://doi.org/10.1016/j.combustflame.2019.03.017· OSTI ID:1529296

Baroncelli, Martina ^[1]; Felsmann, Daniel ^[1]; Hansen, Nils ^[2]; Pitsch, Heinz ^[1]

RWTH Aachen Univ., Aachen (Germany)
Sandia National Lab. (SNL-CA), Livermore, CA (United States)

Given the multi-physical nature of coal combustion, the development and validation of detailed chemical models reproducing coal volatiles combustion under oxy-fuel conditions is a crucial step towards the advancement of predictive full-scale simulations. During the devolatilization process, a large variety of gases is released and undergoes secondary pyrolysis and oxidation reactions. Therefore, the ability to capture their interactions is a prerequisite for each chemical model used in its detailed or reduced form to simulate these processes. In this work, a high-resolution time-of-flight molecular-beam mass spectrometer was employed to enable fast and simultaneous detection of stable and unstable species in counterflow flames of typical light volatiles. Following an approach of increasing complexity, carbon dioxide and methane were progressively added to an argon diluted acetylene base flame. For the three flames investigated here, results showed a significant increase in the concentration of C₂ and C₃ hydrocarbons and oxygenated compounds caused by methane addition to the acetylene flame. By hindering the production of the butadienyl radical, the addition of methane induces the reduction of benzene which triggers the decrease of aromatic species. Conversely, CO₂ addition did not have significant effects on intermediates. To guide and interpret the measurements, numerical simulations with two existing chemical models were performed and the results were found to be consistent with the experimental data for small hydrocarbons. Some discrepancies were found between the two model predictions and between simulations and experiments for C₄ and C₅ species. In addition, numerical simulations were found to overestimate the role of the methyl radical in aromatics formation.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-CA), Livermore, CA (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1529296

Alternate ID(s):: OSTI ID: 1547565

Report Number(s):: SAND--2018-10263J; 668004

Journal Information:: Combustion and Flame, Journal Name: Combustion and Flame Journal Issue: C Vol. 204; ISSN 0010-2180

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (53)

Progress in coal pyrolysis Solomon, P. R.; Fletcher, T. H.; Pugmire, R. J. Fuel, Vol. 72, Issue 5 https://doi.org/10.1016/0016-2361(93)90570-R	journal	May 1993
Laminar flow between parallel plates with injection of a reactant at high reynolds number Seshadri, K.; Williams, F. A. International Journal of Heat and Mass Transfer, Vol. 21, Issue 2 https://doi.org/10.1016/0017-9310(78)90230-2	journal	February 1978
Molecular beam mass spectrometry for studying the fundamental chemistry of flames Biordi, Joan C. Progress in Energy and Combustion Science, Vol. 3, Issue 3 https://doi.org/10.1016/0360-1285(77)90002-8	journal	January 1977
Laminar diffusion flamelet models in non-premixed turbulent combustion Peters, N. Progress in Energy and Combustion Science, Vol. 10, Issue 3 https://doi.org/10.1016/0360-1285(84)90114-X	journal	January 1984
Coal pyrolysis: Experiments, kinetic rates and mechanisms Solomon, Peter R.; Serio, Michael A.; Suuberg, Eric M. Progress in Energy and Combustion Science, Vol. 18, Issue 2 https://doi.org/10.1016/0360-1285(92)90021-R	journal	January 1992
Ignition in the viscous layer between counterflowing streams: asymptotic theory with comparison to experiments Seiser, R.; Seshadri, K.; Piskernik, E. Combustion and Flame, Vol. 122, Issue 3 https://doi.org/10.1016/S0010-2180(00)00139-5	journal	August 2000
Evidence for the contribution of methane in the formation of aromatics and soot in fuel-rich pre-mixed combustion Roesler, J. F.; Tessan, M. Auphan de; Montagne, X. Chemosphere, Vol. 42, Issue 5-7 https://doi.org/10.1016/S0045-6535(00)00256-3	journal	February 2001
The influence of carbon dioxide and oxygen as additives on soot formation in diffusion flames Du, D. X.; Axelbaum, R. L.; Law, C. K. Symposium (International) on Combustion, Vol. 23, Issue 1 https://doi.org/10.1016/S0082-0784(06)80419-4	journal	January 1991
Detailed modeling of soot particle nucleation and growth Frenklach, Michael; Wang, Hai Symposium (International) on Combustion, Vol. 23, Issue 1 https://doi.org/10.1016/S0082-0784(06)80426-1	journal	January 1991
Thermal decomposition of indene. Experimental results and kinetic modeling Laskin, Alexander; Lifshitz, Assa Symposium (International) on Combustion, Vol. 27, Issue 1 https://doi.org/10.1016/S0082-0784(98)80418-9	journal	January 1998
Soot in coal combustion systems Fletcher, T. Progress in Energy and Combustion Science, Vol. 23, Issue 3 https://doi.org/10.1016/S0360-1285(97)00009-9	journal	January 1997
Non-premixed and premixed extinction and autoignition of C2H4, C2H6, C3H6, and C3H8 Humer, S.; Seiser, R.; Seshadri, K. Proceedings of the Combustion Institute, Vol. 29, Issue 2 https://doi.org/10.1016/S1540-7489(02)80196-1	journal	January 2002
Speciation data for fuel-rich methane oxy-combustion and reforming under prototypical partial oxidation conditions Köhler, Markus; Oßwald, Patrick; Xu, Hongbin Chemical Engineering Science, Vol. 139 https://doi.org/10.1016/j.ces.2015.09.033	journal	January 2016
Scalar dissipation rate at extinction and the effects of oxygen-enriched combustion Chen, R.; Axelbaum, R. L. Combustion and Flame, Vol. 142, Issue 1-2 https://doi.org/10.1016/j.combustflame.2005.02.008	journal	July 2005
Chemical mechanism for high temperature combustion of engine relevant fuels with emphasis on soot precursors Blanquart, G.; Pepiot-Desjardins, P.; Pitsch, H. Combustion and Flame, Vol. 156, Issue 3 https://doi.org/10.1016/j.combustflame.2008.12.007	journal	March 2009
Demonstration of a burner for the investigation of partially premixed low-temperature flames Struckmeier, U.; Lucassen, A.; Hansen, N. Combustion and Flame, Vol. 157, Issue 10 https://doi.org/10.1016/j.combustflame.2010.02.002	journal	October 2010
Combustion of butanol isomers – A detailed molecular beam mass spectrometry investigation of their flame chemistry Oßwald, Patrick; Güldenberg, Hanna; Kohse-Höinghaus, Katharina Combustion and Flame, Vol. 158, Issue 1 https://doi.org/10.1016/j.combustflame.2010.06.003	journal	January 2011
A consistent chemical mechanism for oxidation of substituted aromatic species Narayanaswamy, K.; Blanquart, G.; Pitsch, H. Combustion and Flame, Vol. 157, Issue 10 https://doi.org/10.1016/j.combustflame.2010.07.009	journal	October 2010
LES model for sooting turbulent nonpremixed flames Mueller, Michael E.; Pitsch, Heinz Combustion and Flame, Vol. 159, Issue 6 https://doi.org/10.1016/j.combustflame.2012.02.001	journal	June 2012
A novel route for PAH growth in HACA based mechanisms Shukla, Bikau; Koshi, Mitsuo Combustion and Flame, Vol. 159, Issue 12 https://doi.org/10.1016/j.combustflame.2012.08.007	journal	December 2012
Experimental and computational study of soot evolution in a turbulent nonpremixed bluff body ethylene flame Mueller, Michael E.; Chan, Qing N.; Qamar, Nader H. Combustion and Flame, Vol. 160, Issue 7 https://doi.org/10.1016/j.combustflame.2013.02.010	journal	July 2013
Experimental study on the structure of opposed flow gaseous diffusion flames doped with n-decane Carbone, Francesco; Gomez, Alessandro Combustion and Flame, Vol. 161, Issue 2 https://doi.org/10.1016/j.combustflame.2013.09.015	journal	February 2014
Soot formation with C1 and C2 fuels using an improved chemical mechanism for PAH growth Chernov, Victor; Thomson, Murray J.; Dworkin, Seth B. Combustion and Flame, Vol. 161, Issue 2 https://doi.org/10.1016/j.combustflame.2013.09.017	journal	February 2014
A chemical mechanism for low to high temperature oxidation of methylcyclohexane as a component of transportation fuel surrogates Narayanaswamy, Krithika; Pitsch, Heinz; Pepiot, Perrine Combustion and Flame, Vol. 162, Issue 4 https://doi.org/10.1016/j.combustflame.2014.10.013	journal	April 2015
Kinetic modeling study of benzene and PAH formation in laminar methane flames Jin, Hanfeng; Frassoldati, Alessio; Wang, Yizun Combustion and Flame, Vol. 162, Issue 5 https://doi.org/10.1016/j.combustflame.2014.11.031	journal	May 2015
Numerical and experimental study of the influence of CO2 and N2 dilution on soot formation in laminar coflow C2H4/air diffusion flames at pressures between 5 and 20 atm Liu, Fengshan; Karataş, Ahmet E.; Gülder, Ömer L. Combustion and Flame, Vol. 162, Issue 5 https://doi.org/10.1016/j.combustflame.2015.01.020	journal	May 2015
Consumption and hydrocarbon growth processes in a 2-methyl-2-butene flame Ruwe, Lena; Moshammer, Kai; Hansen, Nils Combustion and Flame, Vol. 175 https://doi.org/10.1016/j.combustflame.2016.06.032	journal	January 2017
Investigating repetitive reaction pathways for the formation of polycyclic aromatic hydrocarbons in combustion processes Hansen, Nils; Schenk, Marina; Moshammer, Kai Combustion and Flame, Vol. 180 https://doi.org/10.1016/j.combustflame.2016.09.013	journal	June 2017
Effects of H 2 O and CO 2 diluted oxidizer on the structure and shape of laminar coflow syngas diffusion flames Xu, Huanhuan; Liu, Fengshan; Sun, Shaozeng Combustion and Flame, Vol. 177 https://doi.org/10.1016/j.combustflame.2016.12.001	journal	March 2017
Experimental and kinetic study of the effects of CO2 and H2O addition on PAH formation in laminar premixed C2H4/O2/Ar flames Zhang, Yiran; Wang, Lijun; Liu, Peng Combustion and Flame, Vol. 192 https://doi.org/10.1016/j.combustflame.2018.01.050	journal	June 2018
Influence of methane addition on soot formation in pyrolysis of acetylene Eremin, Alexander; Mikheyeva, Ekaterina; Selyakov, Ivan Combustion and Flame, Vol. 193 https://doi.org/10.1016/j.combustflame.2018.03.007	journal	July 2018
OpenSMOKE++: An object-oriented framework for the numerical modeling of reactive systems with detailed kinetic mechanisms Cuoci, A.; Frassoldati, A.; Faravelli, T. Computer Physics Communications, Vol. 192 https://doi.org/10.1016/j.cpc.2015.02.014	journal	July 2015
Experimental and kinetic modeling study of the oxy-fuel oxidation of natural gas, CH4 and C2H6 Giménez-López, Jorge; Millera, Angela; Bilbao, Rafael Fuel, Vol. 160 https://doi.org/10.1016/j.fuel.2015.07.087	journal	November 2015
Effects of oxy-fuel conditions on the products of pyrolysis in a drop tube reactor Heuer, S.; Senneca, O.; Wütscher, A. Fuel Processing Technology, Vol. 150 https://doi.org/10.1016/j.fuproc.2016.04.034	journal	September 2016
Studies of aromatic hydrocarbon formation mechanisms in flames: Progress towards closing the fuel gap McEnally, Charles S.; Pfefferle, Lisa D.; Atakan, Burak Progress in Energy and Combustion Science, Vol. 32, Issue 3 https://doi.org/10.1016/j.pecs.2005.11.003	journal	January 2006
Recent contributions of flame-sampling molecular-beam mass spectrometry to a fundamental understanding of combustion chemistry Hansen, Nils; Cool, Terrill A.; Westmoreland, Phillip R. Progress in Energy and Combustion Science, Vol. 35, Issue 2 https://doi.org/10.1016/j.pecs.2008.10.001	journal	April 2009
Oxy-fuel combustion of solid fuels Toftegaard, Maja B.; Brix, Jacob; Jensen, Peter A. Progress in Energy and Combustion Science, Vol. 36, Issue 5 https://doi.org/10.1016/j.pecs.2010.02.001	journal	October 2010
Advances and challenges in laminar flame experiments and implications for combustion chemistry Egolfopoulos, F. N.; Hansen, N.; Ju, Y. Progress in Energy and Combustion Science, Vol. 43 https://doi.org/10.1016/j.pecs.2014.04.004	journal	August 2014
On the formation and decomposition of C7H8 Klippenstein, Stephen J.; Harding, Lawrence B.; Georgievskii, Yuri Proceedings of the Combustion Institute, Vol. 31, Issue 1 https://doi.org/10.1016/j.proci.2006.08.045	journal	January 2007
On the rank-dependence of coal tar secondary reactions Zeng, Dong; Hu, Shengteng; Sayre, Alan N. Proceedings of the Combustion Institute, Vol. 33, Issue 2 https://doi.org/10.1016/j.proci.2010.06.028	journal	January 2011
Isomerization kinetics of benzylic and methylphenyl type radicals in single-ring aromatics Dames, Enoch; Wang, Hai Proceedings of the Combustion Institute, Vol. 34, Issue 1 https://doi.org/10.1016/j.proci.2012.05.014	journal	January 2013
Studies of laminar opposed-flow diffusion flames of acetylene at low-pressures with photoionization mass spectrometry Skeen, S. A.; Yang, B.; Michelsen, H. A. Proceedings of the Combustion Institute, Vol. 34, Issue 1 https://doi.org/10.1016/j.proci.2012.06.075	journal	January 2013
Challenges and artifacts of probing high-pressure counterflow laminar diffusion flames Figura, Lorenzo; Carbone, Francesco; Gomez, Alessandro Proceedings of the Combustion Institute, Vol. 35, Issue 2 https://doi.org/10.1016/j.proci.2014.05.028	journal	January 2015
Contributions to improving small ester combustion chemistry: Theory, model and experiments Felsmann, Daniel; Zhao, Hao; Wang, Qiang Proceedings of the Combustion Institute, Vol. 36, Issue 1 https://doi.org/10.1016/j.proci.2016.05.012	journal	January 2017
Aromatic ring formation in opposed-flow diffusive 1,3-butadiene flames Moshammer, Kai; Seidel, Lars; Wang, Yu Proceedings of the Combustion Institute, Vol. 36, Issue 1 https://doi.org/10.1016/j.proci.2016.09.010	journal	January 2017
Physical and Chemical Effects of CO ₂ and H ₂ O Additives on Counterflow Diffusion Flame Burning Methane Wang, Lin; Liu, Zhaohui; Chen, Sheng Energy & Fuels, Vol. 27, Issue 12 https://doi.org/10.1021/ef401559r	journal	November 2013
Computed Rate Coefficients and Product Yields for c -C ₅ H ₅ + CH ₃ → Products Sharma, Sandeep; Green, William H. The Journal of Physical Chemistry A, Vol. 113, Issue 31 https://doi.org/10.1021/jp900679t	journal	August 2009
On the formation of cyclopentadiene in the C ₃ H ₅ ˙ + C ₂ H ₂ reaction Bouwman, Jordy; Bodi, Andras; Oomens, Jos Physical Chemistry Chemical Physics, Vol. 17, Issue 32 https://doi.org/10.1039/C5CP02243F	journal	January 2015
Thermodynamic and kinetic issues in the formation and oxidation of aromatic species Lindstedt, Peter; Maurice, Lourdes; Meyer, Michael Faraday Discussions, Vol. 119, Issue 1 https://doi.org/10.1039/b104056c	journal	November 2001
Formation and consumption of single-ring aromatic hydrocarbons and their precursors in premixed acetylene, ethylene and benzene flamesElectronic supplementary information (ESI) available: Thermodynamic and kinetic property data. See http://www.rsc.org/suppdata/cp/b1/b110089k/ Richter, Henning; Howard, Jack B. Physical Chemistry Chemical Physics, Vol. 4, Issue 11 https://doi.org/10.1039/b110089k	journal	April 2002
Time‐of‐Flight Mass Spectrometer with Improved Resolution Wiley, W. C.; McLaren, I. H. Review of Scientific Instruments, Vol. 26, Issue 12 https://doi.org/10.1063/1.1715212	journal	December 1955
Chemical Kinetic Data Base for Combustion Chemistry Part V. Propene Tsang, Wing Journal of Physical and Chemical Reference Data, Vol. 20, Issue 2 https://doi.org/10.1063/1.555880	journal	March 1991
Optimized Laminar Axisymmetrical Nozzle Design Using a Numerically Validated Thwaites Method Versailles, Philippe; Bergthorson, Jeffrey M. Journal of Fluids Engineering, Vol. 134, Issue 10 https://doi.org/10.1115/1.4007155	journal	September 2012

Cited By (2)

Axisymmetric Linear Hyperspectral Absorption Spectroscopy and Residuum-Based Parameter Selection on a Counter Flow Burner Emmert, Johannes; Baroncelli, Martina; Van Der Kley, Sani RWTH Aachen University https://doi.org/10.18154/rwth-2019-07943	text	January 2019
Axisymmetric Linear Hyperspectral Absorption Spectroscopy and Residuum-Based Parameter Selection on a Counter Flow Burner No authors listed Energies, Vol. 12, Issue 14 https://doi.org/10.3390/en12142786	journal	July 2019

Similar Records

Chemical mechanism for high temperature combustion of engine relevant fuels with emphasis on soot precursors

Journal Article · Sun Mar 15 00:00:00 EDT 2009 · Combustion and Flame · OSTI ID:21147115

A Mechanistic Investigation of Nitrogen Evolution and Corrosion with Oxy-Combustion

Technical Report · Tue Dec 30 23:00:00 EST 2008 · OSTI ID:952456

Formation of high molecular weight aromatics in fuel-rich flames

Journal Article · Fri Dec 31 23:00:00 EST 1982 · Prepr. Pap., Am. Chem. Soc., Div. Fuel Chem.; (United States) · OSTI ID:5237206

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Chemical kinetics
Coal combustion
Molecular-beam mass spectrometry
Oxy-fuel

Investigating the effect of oxy-fuel combustion and light coal volatiles interaction: A mass spectrometric study

Citation Formats

References (53)

Cited By (2)

Similar Records

Related Subjects