New reactions of diazene and related species for modelling combustion of amine fuels

Marshall, Paul; Rawling, George; Glarborg, Peter

doi:10.1080/00268976.2021.1979674

New reactions of diazene and related species for modelling combustion of amine fuels

Journal Article · 17 September 2021 · Molecular Physics

DOI:https://doi.org/10.1080/00268976.2021.1979674· OSTI ID:1853681

Marshall, Paul ^[1]; Rawling, George ^[2]; Glarborg, Peter ^[3]

Department of Chemistry and Center for Advanced Scientific Computing and Modeling, University of North Texas, Denton, TX, USA; OSTI
Department of Chemistry and Center for Advanced Scientific Computing and Modeling, University of North Texas, Denton, TX, USA
Department of Chemical and Biochemical Engineering, Technical University of Denmark, Lyngby, Denmark

Not provided.

Research Organization:: Univ. of North Texas, Denton, TX (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0020952

OSTI ID:: 1853681

Journal Information:: Molecular Physics, Journal Name: Molecular Physics Journal Issue: 17-18 Vol. 119; ISSN 0026-8976

Publisher:: Taylor & Francis

Country of Publication:: United States

Language:: English

References (54)

Fall‐off Curves of Unimolecular Reactions Troe, J. Berichte der Bunsengesellschaft für physikalische Chemie, Vol. 78, Issue 5 https://doi.org/10.1002/bbpc.19740780510	journal	May 1974
Complex Formation in Reactive and Inelastic Scattering: Statistical Adiabatic Channel Model of Unimolecular Processes III Quack, M.; Troe, J. Berichte der Bunsengesellschaft für physikalische Chemie, Vol. 79, Issue 2 https://doi.org/10.1002/bbpc.19750790211	journal	February 1975
Theory of Thermal Unimolecular Reactions in the Fall-off Range. I. Strong Collision Rate Constants Troe, J. Berichte der Bunsengesellschaft für physikalische Chemie, Vol. 87, Issue 2 https://doi.org/10.1002/bbpc.19830870217	journal	February 1983
Mass‐Spectrometric and GAUSSIAN2 Studies of the Diazene (HNNH) and Isodiazene (H ₂ NN) Molecules and Their Radical Cations Goldberg, Norman; Holthausen, Max C.; Hrušák, Jan Chemische Berichte, Vol. 126, Issue 12 https://doi.org/10.1002/cber.19931261227	journal	December 1993
Combustion Chemistry of Nitrogen Dean, Anthony M.; Bozzelli, Joseph W. Gas-Phase Combustion Chemistry https://doi.org/10.1007/978-1-4612-1310-9_2	book	January 2000
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals Zhao, Yan; Truhlar, Donald G. Theoretical Chemistry Accounts, Vol. 120, Issue 1-3 https://doi.org/10.1007/s00214-007-0310-x	journal	July 2007
An ab initio study of the electronic structure of diimide Ahlrichs, R.; Staemmler, V. Chemical Physics Letters, Vol. 37, Issue 1 https://doi.org/10.1016/0009-2614(76)80165-0	journal	January 1976
Rotation and inversion states in thermal E/Z isomerization of aromatic azo compounds Cimiraglia, Renzo; Hofmann, Hans-Jörg Chemical Physics Letters, Vol. 217, Issue 4 https://doi.org/10.1016/0009-2614(93)E1393-U	journal	January 1994
On the competition between the inversion and rotation mechanisms in the cis-trans thermal isomerization of diazene Angeli, Celestino; Cimiraglia, Renzo; Hofmann, Hans-Jörg Chemical Physics Letters, Vol. 259, Issue 3-4 https://doi.org/10.1016/0009-2614(96)00756-7	journal	September 1996
Ab initio and density functional theory study of the diazene isomerization Jursic, Branko S. Chemical Physics Letters, Vol. 261, Issue 1-2 https://doi.org/10.1016/0009-2614(96)00887-1	journal	October 1996
Comparison of the T1 and D1 diagnostics for electronic structure theory: a new definition for the open-shell D1 diagnostic Lee, Timothy J. Chemical Physics Letters, Vol. 372, Issue 3-4 https://doi.org/10.1016/S0009-2614(03)00435-4	journal	April 2003
Kinetic modeling of the decomposition and flames of hydrazine Konnov, A. A.; De Ruyck, J. Combustion and Flame, Vol. 124, Issue 1-2 https://doi.org/10.1016/S0010-2180(00)00187-5	journal	January 2001
Fuel nitrogen conversion in solid fuel fired systems Glarborg, P. Progress in Energy and Combustion Science, Vol. 29, Issue 2 https://doi.org/10.1016/S0360-1285(02)00031-X	journal	January 2003
Ammonia chemistry below 1400 K under fuel-rich conditions in a flow reactor Skreiberg, Øyvind; Kilpinen, Pia; Glarborg, Peter Combustion and Flame, Vol. 136, Issue 4 https://doi.org/10.1016/j.combustflame.2003.12.008	journal	March 2004
An experimental and kinetic modeling study of premixed NH3/CH4/O2/Ar flames at low pressure Tian, Zhenyu; Li, Yuyang; Zhang, Lidong Combustion and Flame, Vol. 156, Issue 7 https://doi.org/10.1016/j.combustflame.2009.03.005	journal	July 2009
The role of NNH in NO formation and control Klippenstein, Stephen J.; Harding, Lawrence B.; Glarborg, Peter Combustion and Flame, Vol. 158, Issue 4 https://doi.org/10.1016/j.combustflame.2010.12.013	journal	April 2011
Shock tube study of the pressure dependence of monomethylhydrazine pyrolysis Li, Sijie; Davidson, David F.; Hanson, Ronald K. Combustion and Flame, Vol. 161, Issue 1 https://doi.org/10.1016/j.combustflame.2013.07.023	journal	January 2014
Kinetic modeling of ammonia/air weak flames in a micro flow reactor with a controlled temperature profile Nakamura, Hisashi; Hasegawa, Susumu; Tezuka, Takuya Combustion and Flame, Vol. 185 https://doi.org/10.1016/j.combustflame.2017.06.021	journal	November 2017
Experimental and kinetic modeling investigation on the laminar flame propagation of ammonia under oxygen enrichment and elevated pressure conditions Mei, Bowen; Zhang, Xiaoyuan; Ma, Siyuan Combustion and Flame, Vol. 210 https://doi.org/10.1016/j.combustflame.2019.08.033	journal	December 2019
Experimental and kinetic modeling study of laminar burning velocities of NH3/syngas/air premixed flames Han, Xinlu; Wang, Zhihua; He, Yong Combustion and Flame, Vol. 213 https://doi.org/10.1016/j.combustflame.2019.11.032	journal	March 2020
Experimental and numerical analysis of the autoignition behavior of NH3 and NH3/H2 mixtures at high pressure Dai, Liming; Gersen, Sander; Glarborg, Peter Combustion and Flame, Vol. 215 https://doi.org/10.1016/j.combustflame.2020.01.023	journal	May 2020
Exploration on laminar flame propagation of ammonia and syngas mixtures up to 10 atm Mei, Bowen; Ma, Siyuan; Zhang, Yan Combustion and Flame, Vol. 220 https://doi.org/10.1016/j.combustflame.2020.07.011	journal	October 2020
Accurate MRCI study of ground-state N2H2 potential energy surface Biczysko, M.; Poveda, L. A.; Varandas, A. J. C. Chemical Physics Letters, Vol. 424, Issue 1-3 https://doi.org/10.1016/j.cplett.2006.04.073	journal	June 2006
Laminar burning velocity and Markstein length of ammonia/air premixed flames at various pressures Hayakawa, Akihiro; Goto, Takashi; Mimoto, Rentaro Fuel, Vol. 159 https://doi.org/10.1016/j.fuel.2015.06.070	journal	November 2015
Probing hydrogen–nitrogen chemistry: A theoretical study of important reactions in NxHy, HCN and HNCO oxidation Li, Yang; Sarathy, S. Mani International Journal of Hydrogen Energy, Vol. 45, Issue 43 https://doi.org/10.1016/j.ijhydene.2020.06.083	journal	September 2020
Modeling nitrogen chemistry in combustion Glarborg, Peter; Miller, James A.; Ruscic, Branko Progress in Energy and Combustion Science, Vol. 67 https://doi.org/10.1016/j.pecs.2018.01.002	journal	July 2018
Ammonia for power Valera-Medina, A.; Xiao, H.; Owen-Jones, M. Progress in Energy and Combustion Science, Vol. 69 https://doi.org/10.1016/j.pecs.2018.07.001	journal	November 2018
Science and technology of ammonia combustion Kobayashi, Hideaki; Hayakawa, Akihiro; Somarathne, K. D. Kunkuma A. Proceedings of the Combustion Institute, Vol. 37, Issue 1 https://doi.org/10.1016/j.proci.2018.09.029	journal	January 2019
Review on Ammonia as a Potential Fuel: From Synthesis to Economics Valera-Medina, A.; Amer-Hatem, F.; Azad, A. K. Energy & Fuels, Vol. 35, Issue 9 https://doi.org/10.1021/acs.energyfuels.0c03685	journal	February 2021
Contributions of Experimental Data Obtained in Concentrated Mixtures to Kinetic Studies: Application to Monomethylhydrazine Pyrolysis Diévart, Pascal; Catoire, Laurent The Journal of Physical Chemistry A, Vol. 124, Issue 30 https://doi.org/10.1021/acs.jpca.0c03144	journal	June 2020
On the Rate Constant for NH ₂ +HO ₂ and Third-Body Collision Efficiencies for NH ₂ +H(+M) and NH ₂ +NH ₂ (+M) Glarborg, Peter; Hashemi, Hamid; Cheskis, Sergey The Journal of Physical Chemistry A, Vol. 125, Issue 7 https://doi.org/10.1021/acs.jpca.0c11011	journal	February 2021
Discussion of the Separation of Chemical and Relaxational Kinetics of Chemically Activated Intermediates in Master Equation Simulations Döntgen, Malte; Leonhard, Kai The Journal of Physical Chemistry A, Vol. 121, Issue 8 https://doi.org/10.1021/acs.jpca.6b12927	journal	February 2017
Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries Alecu, I. M.; Zheng, Jingjing; Zhao, Yan Journal of Chemical Theory and Computation, Vol. 6, Issue 9 https://doi.org/10.1021/ct100326h	journal	August 2010
Predictive possibilities of unimolecular rate theory Troe, J. The Journal of Physical Chemistry, Vol. 83, Issue 1 https://doi.org/10.1021/j100464a019	journal	January 1979
Ground-state potential energy surface of diazene Jensen, Hans Joergen A.; Joergensen, Poul; Helgaker, Trygve Journal of the American Chemical Society, Vol. 109, Issue 10 https://doi.org/10.1021/ja00244a007	journal	May 1987
Thermochemistry of trans-diimide and 1,1-diazene. Ab initio studies Casewit, Carla J.; Goddard, William A. Journal of the American Chemical Society, Vol. 102, Issue 12 https://doi.org/10.1021/ja00532a013	journal	June 1980
Reaction Mechanism of N ₂ /H ₂ Conversion to NH ₃ : A Theoretical Study Hwang, Der-Yan; Mebel, Alexander M. The Journal of Physical Chemistry A, Vol. 107, Issue 16 https://doi.org/10.1021/jp0270349	journal	April 2003
Formation and Decomposition of Chemically Activated and Stabilized Hydrazine Asatryan, Rubik; Bozzelli, Joseph W.; Silva, Gabriel da The Journal of Physical Chemistry A, Vol. 114, Issue 21 https://doi.org/10.1021/jp101640p	journal	June 2010
Thermal Decomposition of NH ₂ OH and Subsequent Reactions: Ab Initio Transition State Theory and Reflected Shock Tube Experiments Klippenstein, S. J.; Harding, L. B.; Ruscic, B. The Journal of Physical Chemistry A, Vol. 113, Issue 38 https://doi.org/10.1021/jp905454k	journal	September 2009
Improved Dual-Level Direct Dynamics Method for Reaction Rate Calculations with Inclusion of Multidimensional Tunneling Effects and Validation for the Reaction of H with trans -N ₂ H ₂ Chuang, Yao-Yuan; Truhlar, Donald G. The Journal of Physical Chemistry A, Vol. 101, Issue 20 https://doi.org/10.1021/jp970052j	journal	May 1997
Theoretical investigation of the isomerization pathways of diazenes: torsion vs. inversion Sindhu, Aarti; Pradhan, Renuka; Lourderaj, Upakarasamy Physical Chemistry Chemical Physics, Vol. 21, Issue 28 https://doi.org/10.1039/C8CP05953E	journal	January 2019
Accurate ab initio based DMBE potential energy surface for the ground electronic state of N2H2 Poveda, L. A.; Biczysko, M.; Varandas, A. J. C. The Journal of Chemical Physics, Vol. 131, Issue 4 https://doi.org/10.1063/1.3176512	journal	July 2009
Revisiting falloff curves of thermal unimolecular reactions Troe, J.; Ushakov, V. G. The Journal of Chemical Physics, Vol. 135, Issue 5 https://doi.org/10.1063/1.3615542	journal	August 2011
Theoretical description of the diimide molecule Winter, Nicholas Wilhelm; Pitzer, Russell M. The Journal of Chemical Physics, Vol. 62, Issue 4 https://doi.org/10.1063/1.430641	journal	February 1975
Electron correlation and basis set effects in unimolecular reactions. A study of the model rearrangement system N2H2 Parsons, Craig A.; Dykstra, Clifford E. The Journal of Chemical Physics, Vol. 71, Issue 7 https://doi.org/10.1063/1.438708	journal	January 1979
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions Krishnan, R.; Binkley, J. S.; Seeger, R. The Journal of Chemical Physics, Vol. 72, Issue 1 https://doi.org/10.1063/1.438955	journal	January 1980
Theoretical study of the di‐imide (N ₂ H ₂ ) molecule in ground and n →π* excited states Kim, Kyungsun; Shavitt, Isaiah; Del Bene, Janet E. The Journal of Chemical Physics, Vol. 96, Issue 10 https://doi.org/10.1063/1.462409	journal	May 1992
A product branching ratio controlled by vibrational adiabaticity and variational effects: Kinetics of the H + trans- N ₂ H ₂ reactions Zheng, Jingjing; Rocha, Roberta J.; Pelegrini, Marina The Journal of Chemical Physics, Vol. 136, Issue 18 https://doi.org/10.1063/1.4707734	journal	May 2012
A complete basis set model chemistry. V. Extensions to six or more heavy atoms Ochterski, Joseph W.; Petersson, G. A.; Montgomery, J. A. The Journal of Chemical Physics, Vol. 104, Issue 7 https://doi.org/10.1063/1.470985	journal	February 1996
Thermal rate constants for R+N ₂ H ₂ →RH+N ₂ H (R=H, OH, NH ₂ ) determined from multireference configuration interaction and variational transition state theory calculations Linder, Douglas P.; Duan, Xiaofeng; Page, Michael The Journal of Chemical Physics, Vol. 104, Issue 16 https://doi.org/10.1063/1.471290	journal	April 1996
Benchmark ab initio thermochemistry of the isomers of diimide, N2H2, using accurate computed structures and anharmonic force fields Martin, Jan M. L.; Taylor, Peter R. Molecular Physics, Vol. 96, Issue 4 https://doi.org/10.1080/00268979909483004	journal	February 1999
Quantum Organic Photochemistry. IV. The Photoisomerization of Diimide and Azoalkanes Baird, N. Colin; Swenson, Jerrald R. Canadian Journal of Chemistry, Vol. 51, Issue 18 https://doi.org/10.1139/v73-461	journal	September 1973
Prediction of Reduced Falloff Curves for Recombination Reactions at Low Temperatures Cobos, Carlos J.; Troe, Jürgen Zeitschrift für Physikalische Chemie, Vol. 217, Issue 8 https://doi.org/10.1524/zpch.217.8.1031.20428	journal	August 2003
Measurements of Low Temperature Rate Coefficients for the Reaction of CH with CH ₂ O and Application to Dark Cloud and AGB Stellar Wind Models West, Niclas A.; Millar, Tom J.; Van de Sande, Marie The Astrophysical Journal, Vol. 885, Issue 2 https://doi.org/10.3847/1538-4357/ab480e	journal	November 2019

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