Analysis of the kinetics and yields of OH radical production from the CH3OCH2 + O2 reaction in the temperature range 195-650 K: An experimental and computational study

Journal of Physical Chemistry A

Volumn 118, Issue 34, 2014, Pages 6773-6788

  Eskola, A J ^a,c   Carr, S A ^a   Shannon, R J ^a   Wang, B ^a,d   Blitz, M A ^a   Pilling, M J ^a   Seakins, P W ^a   Robertson, S H ^b  

^a UNIVERSITY OF LEEDS   (United Kingdom)

^b Accelrys Limited UK   (United Kingdom)

^c SANDIA NATIONAL LABORATORIES   (United States)

^d WUHAN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; COMBUSTION; EXCIMER LASERS; FREE RADICALS; FUELS; KINETICS; PHOTOLYSIS; POLYNOMIALS;

CHEBYSHEV POLYNOMIALS; COMPUTATIONAL STUDIES; LASER INDUCED FLUORESCENCE; LOW TEMPERATURE COMBUSTION; MASTER EQUATION MODELING; PRESSURE AND TEMPERATURE; RADICAL CONCENTRATION; TEMPERATURE AND PRESSURES;

REACTION KINETICS;

HELIUM; HYDROXYL RADICAL; NITROGEN; OXYGEN;

ALGORITHM; CHEMICAL MODEL; CHEMISTRY; COMPARATIVE STUDY; COMPUTER SIMULATION; FLUORESCENCE; KINETICS; LASER; PRESSURE; TEMPERATURE;

ALGORITHMS; COMPUTER SIMULATION; FLUORESCENCE; HELIUM; HYDROXYL RADICAL; KINETICS; LASERS; MODELS, CHEMICAL; NITROGEN; OXYGEN; PRESSURE; TEMPERATURE;

EID: 84906832727     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp505422e     Document Type: Article

References (63)

1. Arcoumanis, C.; Bae, C.; Crookes, R.; Kinoshita, E. The Potential of Di-Methyl Ether (DME) as an Alternative Fuel for Compression-Ignition Engines: A Review Fuel 2008, 87, 1014-1030
2. Semelsberger, T. A.; Borup, R. L.; Greene, H. L. Dimethyl Ether (DME) as an Alternative Fuel J. Power Sources 2006, 156, 497-511
3. Yan, X. Y.; Crookes, R. J. Energy Demand and Emissions from Road Transportation Vehicles in China Prog. Energy Combust. Sci. 2010, 36, 651-676
4. Zhang, L.; Huang, Z. Life Cycle Study of Coal-Based Dimethyl Ether as Vehicle Fuel for Urban Bus in China Energy 2007, 32, 1896-1904
5. Ribeiro, N. M.; Pinto, A. C.; Quintella, C. M.; da Rocha, G. O.; Teixeira, L. S. G.; Guarieiro, L. L. N.; Rangel, M. D.; Veloso, M. C. C.; Rezende, M. J. C.; da Cruz, R. S. The Role of Additives for Diesel and Diesel Blended (Ethanol or Biodiesel) Fuels: A Review Energy Fuels 2007, 21, 2433-2445
6. Kim, M. Y.; Bang, S. H.; Lee, C. S. Experimental Investigation of Spray and Combustion Characteristics of Dimethyl Ether in a Common-Rail Diesel Engine Energy Fuels 2007, 21, 793-800
7. Zhang, J. J.; Qiao, X. Q.; Guan, B.; Wang, Z.; Xiao, G. G.; Huang, Z. Search for the Optimizing Control Method of Compound Charge Compression Ignition (CCCI) Combustion in an Engine Fueled with Dimethyl Ether Energy Fuels 2008, 22, 1581-1588
8. Dagaut, P.; Boettner, J. C.; Cathonnet, M. Chemical Kinetic Study of Dimethylether Oxidation in a Jet Stirred Reactor from 1 to 10 Atm: Experiments and Kinetic Modeling Proc. Combust. Inst. 1996, 26, 627-632
9. Dagaut, P.; Daly, C.; Simmie, J. M.; Cathonnet, M. The Oxidation and Ignition of Dimethylether from Low to High Temperature (500-1600 K): Experiments and Kinetic Modeling Proc. Combust. Inst. 1998, 27, 361-369
10. Dagaut, P.; Luche, J.; Cathonnet, M. The Low Temperature Oxidation of DME and Mutual Sensitization of the Oxidation of DME and Nitric Oxide: Experimental and Detailed Kinetic Modeling Combust. Sci. Technol. 2001, 165, 61-84
11. Mittal, G.; Chaos, M.; Sung, C. J.; Dryer, F. L. Dimethyl Ether Autoignition in a Rapid Compression Machine: Experiments and Chemical Kinetic Modeling Fuel Process. Technol. 2008, 89, 1244-1254
12. Fischer, S. L.; Dryer, F. L.; Curran, H. J. The Reaction Kinetics of Dimethyl Ether. I: High-Temperature Pyrolysis and Oxidation in Flow Reactors Int. J. Chem. Kinet. 2000, 32, 713-740
13. Curran, H. J.; Fischer, S. L.; Dryer, F. L. The Reaction Kinetics of Dimethyl Ether. II: Low-Temperature Oxidation in Flow Reactors Int. J. Chem. Kinet. 2000, 32, 741-759
14. Zhao, Z.; Chaos, M.; Kazakov, A.; Dryer, F. L. Thermal Decomposition Reaction and a Comprehensive Kinetic Model of Dimethyl Ether Int. J. Chem. Kinet. 2008, 40, 1-18
15. Gao, J.; Nakamura, Y. Two-Stage Ignition of DME/Air Mixture at Low-Temperature (< 500 K) under Atmospheric Pressure Fuel 2013, 106, 241-248
16. Herrmann, F.; Osswald, P.; Kohse-Hoinghaus, K. Mass Spectrometric Investigation of the Low-Temperature Dimethyl Ether Oxidation in an Atmospheric Pressure Laminar Flow Reactor Proc. Combust. Inst. 2013, 34, 771-778
17. Pfahl, U.; Fieweger, K.; Adomeit, G. Self-Ignition of Diesel-Relevant Hydrocarbon-Air Mixtures under Engine Conditions Proc. Combust. Inst. 1996, 26, 781-789
18. Cook, R. D.; Davidson, D. F.; Hanson, R. K. Shock Tube Measurements of Ignition Delay Times and OH Time-Histories in Dimethyl Ether Oxidation Proceed. Combust. Inst. 2009, 32, 189-196
19. Li, Z. H.; Wang, W. J.; Huang, Z.; Oehlschlaeger, M. A. Dimethyl Ether Autoignition at Engine-Relevant Conditions Energy Fuels 2013, 27, 2811-2817
20. Xu, H. J.; Yao, C. D.; Yuan, T.; Zhang, K. W.; Guo, H. J. Measurements and Modeling Study of Intermediates in Ethanol and Dimethy Ether Low-Pressure Premixed Flames Using Synchrotron Photoionization Combust. Flame 2011, 158, 1673-1681
21. Wang, J.; Chaos, M.; Yang, B.; Cool, T. A.; Dryer, F. L.; Kasper, T.; Hansen, N.; Osswald, P.; Kohse-Hoinghaus, K.; Westmorelande, P. R. Composition of Reaction Intermediates for Stoichiometric and Fuel-Rich Dimethyl Ether Flames: Flame-Sampling Mass Spectrometry and Modeling Studies Phys. Chem. Chem. Phys. 2009, 11, 1328-1339
22. Zador, J.; Taatjes, C. A.; Fernandes, R. X. Kinetics of Elementary Reactions in Low-Temperature Autoignition Chemistry Prog. Energy Combust. Sci. 2011, 37, 371-421
23. Cook, R. D.; Davidson, D. F.; Hanson, R. K. High-Temperature Shock Tube Measurements of Dimethyl Ether Decomposition and the Reaction of Dimethyl Ether with OH J. Phys. Chem. A 2009, 113, 9974-9980
24. Carr, S. A.; Still, T. J.; Blitz, M. A.; Eskola, A. J.; Pilling, M. J.; Seakins, P. W.; Shannon, R. J.; Wang, B.; Robertson, S. H. Experimental and Theoretical Study of the Kinetics and Mechanism of the Reaction of OH Radicals with Dimethyl Ether J. Phys. Chem. A 2013, 117, 11142-11154
25. Bansch, C.; Kiecherer, J.; Szori, M.; Olzmann, M. Reaction of Dimethyl Ether with Hydroxyl Radicals: Kinetic Isotope Effect and Prereactive Complex Formation J. Phys. Chem. A 2013, 117, 8343-8351
26. 2 J. Phys. Chem. 1995, 99, 13126-13131
27. 3 + O Proc. Combust. Inst. 1996, 26, 505-512
28. 2 Radicals Int. J. Chem. Kinet. 1997, 29, 627-636
29. 2 J. Phys. Chem. A 1997, 101, 5155-5167
30. Rosado-Reyes, C. M.; Francisco, J. S.; Szente, J. J.; Maricq, M. M.; Ostergaard, L. F. Dimethyl Ether Oxidation at Elevated Temperatures (295-600 K) J. Phys. Chem. A 2005, 109, 10940-10953
31. 2 Reaction Using a New Photolytic Source Chem. Phys. Lett. 2010, 487, 45-50
32. 2 Reaction System Int. J. Chem. Kinet. 2000, 32, 435-452
33. 2 Reaction at 296 K and 0.38-940 Torr Total Pressure J. Phys. Chem. 1996, 100, 17218-17225
34. Andersen, A.; Carter, E. A. First-Principles-Derived Kinetics of the Reactions Involved in Low-Temperature Dimethyl Ether Oxidation Mol. Phys. 2008, 106, 367-396
35. Glowacki, D. R.; Liang, C. H.; Morley, C.; Pilling, M. J.; Robertson, S. H. MESMER: An Open-Source Master Equation Solver for Multi-Energy Well Reactions J. Phys. Chem. A 2012, 116, 9545-9560
36. 2 Reaction Using an Internal Standard Chem. Phys. Lett. 2007, 445, 108-112
37. Carr, S. A.; Baeza-Romero, M. T.; Blitz, M. A.; Price, B. J. S.; Seakins, P. W. Ketone Photolysis in the Presence of Oxygen: A Useful Source of OH for Flash Photolysis Kinetics Experiments Int. J. Chem. Kinet. 2008, 40, 504-514
38. Carr, S. A.; Blitz, M. A.; Seakins, P. W. Site-Specific Rate Coefficients for Reaction of OH with Ethanol from 298 to 900 K J. Phys. Chem. A 2011, 115, 3335-3345
39. 2 Reaction J. Phys. Chem. A 2011, 115, 1069-1085
40. Baklanov, A. V.; Krasnoperov, L. N. Oxalyl Chloride-a Clean Source of Chlorine Atoms for Kinetic Studies J. Phys. Chem. A 2001, 105, 97-103
41. Michael, J. V.; Nava, D. F.; Payne, W. A.; Stief, L. J. Rate Constants for the Reaction of Atomic Chlorine with Methanol and Dimethyl Ether from 200 to 500 K J. Chem. Phys. 1979, 70, 3652-3656
42. 2 in Atmospheric Association Reactions Science 2012, 337, 1066-1067
43. Lockhart, J.; Blitz, M.; Heard, D.; Seakins, P.; Shannon, R. Kinetic Study of the OH Plus Glyoxal Reaction: Experimental Evidence and Quantification of Direct OH Recycling J. Phys. Chem. A 2013, 117, 11027-11037
44. Lockhart, J.; Blitz, M. A.; Heard, D. E.; Seakins, P. W.; Shannon, R. J. Mechanism of the Reaction of OH with Alkynes in the Presence of Oxygen J. Phys. Chem. A 2013, 117, 5407-5418
45. Lee, T. J.; Taylor, P. R. A Diagnostic for Determining the Quality of Single-Reference Electron Correlation Methods Int. J. Quantum Chem. 1989, 199-207
46. MOLPRO, v., 24 a package of ab initio programs, Werner, H.-J.; Knowles, P. J.; Knizia, G.; Manby, F. R.; M. Schütz; Celani, P.; Korona, T.; Lindh, R.; Mitrushenkov, A.; Rauhut, G.; Shamasundar, K. R.; Adler, T. B.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Goll, E.; Hampel, C.; Hesselmann, A.; Hetzer, G.; Hrenar, T.; Jansen, G.; C. Köppl; Liu, Y.; Lloyd, A. W.; Mata, R. A.; May, A. J.; McNicholas, S. J.; Meyer, W.; Mura, M. E.; Nicklass, A.; D. P. O'Neill; Palmieri, P.; Peng, D.; K. Pflüger; Pitzer, R.; Reiher, M.; Shiozaki, T.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T.;; Wang, M.;, see http://www.molpro.net.
47. Pilling, M. J.; Robertson, S. H. Master Equation Models for Chemical Reactions of Importance in Combustion Annu. Rev. Phys. Chem. 2003, 54, 245-275
48. 2 J. Phys. Chem. A 2006, 110, 2996-3009
49. Holbrook, K. A.; Pilling, M. J.; Robertson, S. H. Unimolecular Reactions, 2 nd ed.; Wiley: Chichester, U.K., 1996.
50. Klippenstein, S. J. Unimolecular Kinetics. In Comprehensive Chemical Kinetics; Green, N., Ed.; Elsevier: Amsterdam, 2003; Vol. 39.
51. Davies, J. W.; Green, N. J. B.; Pilling, M. J. The Testing of Models for Unimolecular Decomposition Via Inverse Laplace Transformation of Experimental Recombination Data Chem. Phys. Lett. 1986, 126, 373
52. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; T, V.; Kudin, K. N.; Burant, J. C. Gaussian 03; Revision B.03 ed.; Gaussian, Inc.: Pittsburgh, 2003.
53. Sharma, S.; Raman, S.; Green, W. H. Intramolecular Hydrogen Migration in Alkylperoxy and Hydroperoxyalkylperoxy Radicals: Accurate Treatment of Hindered Rotors J. Phys. Chem. A 2010, 114, 5689-5701
54. 2 + QOOH in Low-Temperature Ignition of Propane. 1. Temperature and Pressure Dependent Rate Coefficients J. Phys. Chem. A 2012, 116, 3325-3346
55. Montgomery, J. A.; Frisch, M. J.; Ochterski, J. W.; Petersson, G. A. A Complete Basis Set Model Chemistry. VII. Use of the Minimum Population Localization Method J. Chem. Phys. 2000, 112, 6532-6542
56. 3 + H in Helium J. Phys. Chem. A 2009, 113, 5612-5619
57. 7-Weak Collision Effects in Helium, Argon, and Nitrogen J. Phys. Chem. 1993, 97, 4450-4458
58. Naik, C.; Carstensen, H.; Dean, A. M. Reaction Rate Representation Using Chebyshev Polynomials http://chemeng.mines.edu/groups/amdean/public-html/pub/ WSSpaperfinal.pdf.
59. Andersen, A.; Carter, E. A. Hybrid Density Functional Theory Predictions of Low-Temperature Dimethyl Ether Combustion Pathways. II. Chain-Branching Energetics and Possible Role of the Criegee Intermediate J. Phys. Chem. A 2003, 107, 9463-9478
60. Curran, H. J.; Fischer, S. L.; Dryer, F. L. The Reaction Kinetics of Dimethyl Ether. II: Low-Temperature Oxidation in Flow Reactors Int. J. Chem. Kinet. 2000, 32, 741-759
61. Ianni, J. C. Kintecus, Windows Version 2.80, www.kintecus.com, 2002.
62. 2 and Intermediate Species in Low and Intermediate Temperature Oxidation of Dimethyl Ether Proc. Combust. Inst. 2014, 10.1016/j.proci.2014.05. 120
63. Tomlin, A. S.; Agbro, E.; Nevrly, V.; Dlabka, J.; Vasinek, M. Evaluation of Combustion Mechanisms Using Global Uncertainty and Sensitivity Analyses: A Case Study for Low Temperature DME Oxidation Int. J. Chem. Kinet. 2014, in press