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Reaction Mechanisms of Alkyloxiranes for Combustion Modeling

Journal Paper
N. S. Dewey, B. Rotavera
Combustion and Flame
Publication year: 2023

Unimolecular Reactions of 2,4-Dimethyloxetanyl Radicals

Journal Paper
A. Doner, J. Zádor, B. Rotavera
Journal of Physical Chemistry A
Publication year: 2023

Probing O2-Dependence of Tetrahydrofuranyl Reactions via Isomer-Resolved Speciation

Journal Paper
A. L. Koritzke, N. S. Dewey, M. G. Christianson, S. W. Hartness, A. C. Doner, A. R. Webb, B. Rotavera
Combustion and Flame (Special Issue in Honor of Jim Miller)
Publication year: 2023

Machine Learning Models for Binary Molecular Classification using VUV Absorption Spectra

Journal Paper
A. C. Doner, H. A. Moran, A. R. Webb, M. G. Christianson, A. L. Koritzke, N. S. Dewey, S. W. Hartness, B. Rotavera
Journal of Quantitative Spectroscopy & Radiative Transfer
Publication year: 2022

Probing O2-Dependence of Hydroperoxy-Butyl Reactions via Isomer-Resolved Speciation

Journal Paper
S. W. Hartness, N. S. Dewey, M. G. Christianson, A. L. Koritzke, A. C. Doner, A. R. Webb, B. Rotavera
Proceedings of the Combustion Institute, Vol. 39
Publication year: 2022

Methanol Oxidation up to 100 atm in a Supercritical Pressure Jet-Stirred Reactor

Journal Paper
Z. Wang, H. Zhao, C. Yan, Y. Lin, A. D. Lele, W. Xu, B. Rotavera, A. W. Jasper, S. J. Klippenstein, Y. Ju
Proceedings of the Combustion Institute, Vol. 39
Publication year: 2022

Vacuum-Ultraviolet Absorption Cross-Sections of Functionalized Four-Carbon Species

Journal Paper
A. C. Doner, A. R. Webb, N. S. Dewey, S. W. Hartness, M. G. Christianson, A. L. Koritzke, A. Larsson, K. M. Frandsen, B. Rotavera
Journal of Quantitative Spectroscopy & Radiative Transfer, Vol. 292, 108346
Publication year: 2022

Multigram Synthesis of a Combustion-Relevant δ-Ketohydroperoxide via Sulfonylhydrazine Substitution

Journal Paper
Y.-T. Ke, B. Gall, N. Dewey, B. Rotavera, E. M. Ferreira
Chemistry - A European Journal
Publication year: 2022

Formation of Organic Acids and Carbonyl Compounds in n-Butane Oxidation via γ-Ketohydroperoxide Decomposition

Journal Paper
D. M. Popolan-Vaida, A. J. Eskola, B. Rotavera, J. F. Lockyear, Z. Wang, S. M. Sarathy, R. Caravan, J. Zádor, L. Sheps, A. Lucassen, K. Moshammer, P. Dagaut, D. L. Osborn, N. Hansen, S. R. Leone, C. A. Taatjes
Angewandte Chemie, Vol. 61, pp. 1 – 6
Publication year: 2022

Stereoisomer-Dependent Unimolecular Kinetics of 2,4-Dimethyloxetanyl Peroxy Radicals

Journal Paper
A. Doner, J. Zádor, B. Rotavera
Faraday Discussions
Publication year: 2022

Dramatic Conformer-Dependent Reactivity of the Acetaldehyde Oxide Criegee Intermediate with Dimethylamine Via a 1,2-Insertion Mechanism

Journal Paper
M. F. Vansco, M. Zou, I. O. Antonov, K. Ramasesha, B. Rotavera, D. L. Osborn, Y. Georgievskii, C. J. Percival, S. J. Klippenstein, C. A. Taatjes, M. I. Lester, R. L. Caravan
Journal of Physical Chemistry A, Vol. 126, pp. 710 – 719
Publication year: 2021

Influence of Functional Groups on Low-Temperature Combustion Chemistry of Biofuels

Journal Paper
B. Rotavera, C. A. Taatjes
Progress in Energy and Combustion Science, Vol. 86, 100925
Publication year: 2021

Dependence of Biofuel Ignition Chemistry on OH-Initiated Branching Fractions

Journal Paper
S. W. Hartness, B. Rotavera
Frontiers
Publication year: 2021

Two-Stage Aerosol Formation in Low-Temperature Combustion

Journal Paper
O. El Hajj, K. Atwi, Z.Cheng, A. L. Koritzke, M. G. Christianson, N. S. Dewey, B. Rotavera, R. Saleh
Fuel, Vol. 304, 121322
Publication year: 2021

Isomer-Dependent Reaction Mechanisms of Cyclic Ether Intermediates: cis-2,3-Dimethyloxirane and trans-2,3-Dimethyloxirane

Journal Paper
A. C. Doner, M. M. Davis, A. L. Koritzke, M. G. Christianson, J. M. Turney, H. F. Schaefer III, L. Sheps, D. L. Osborn, C. A. Taatjes, B. Rotavera
International Journal of Chemical Kinetics (Joe V. Michael Special Edition), Vol. 53, pp. 127 – 145
Publication year: 2021

Reaction Mechanisms of a Cyclic Ether Intermediate: Ethyloxirane

Journal Paper
M. G. Christianson, A. C. Doner, M. M. Davis, A. L. Koritzke, J. M. Turney, H. F. Schaefer III, L. Sheps, D. L. Osborn, C. A. Taatjes, B. Rotavera
International Journal of Chemical Kinetics (Joe V. Michael Special Edition), Vol. 53, pp. 43 – 59
Publication year: 2021

Vacuum-Ultraviolet Absorption Cross-Sections of Functionalized Cyclic Hydrocarbons: Five-Membered Rings

Journal Paper
M. G. Christianson, A. C. Doner, A. L. Koritzke, A. Larsson, K. M. Frandsen, B. Rotavera
Journal of Quantitative Spectroscopy & Radiative Transfer, Vol. 258, 107274
Publication year: 2021

Fragmentation Mechanisms from Electron-Impact Ionization of Complex Cyclic Ethers Formed in Combustion

Journal Paper
A. L. Koritzke, K. M. Frandsen, M. G. Christianson, J. C. Davis, A. C. Doner, A. Larsson, J. Breda-Nixon, B. Rotavera
International Journal of Mass Spectrometry, Vol. 454, 116342
Publication year: 2020

Vacuum-Ultraviolet Absorption Cross-Sections of Functionalized Cyclic Hydrocarbons: Six-Membered Rings

Journal Paper
A. C. Doner, M. G. Christianson, J. C. Davis, A. L. Koritzke, A. Larsson, K. M. Frandsen, B. Rotavera
Journal of Quantitative Spectroscopy & Radiative Transfer, Vol. 236, 106603
Publication year: 2019

Influence of Ether Functional Group on Ketohydroperoxide Formation in Cyclic Hydrocarbons: Tetrahydropyran and Cyclohexane

Journal Paper
J. C. Davis, A. L. Koritzke, R. L. Caravan, I. O. Antonov, M. G. Christianson, A. C. Doner, D. L. Osborn, L. Sheps, C. A. Taatjes, B. Rotavera
Journal of Physical Chemistry A, Vol. 123, pp. 3634 – 3646
Publication year: 2019

Experimental and Computational Studies of Criegee Intermediate Reactions with NH3 and CH3NH2

Journal Paper
R. Chhantyal-Pun,  R. Shannon,  D. P. Tew,  R. L. Caravan,  M. Duchi,  C. Wong,  A. Ingham,  C. Feldman,  M. R. McGillen,  M. A. H. Khan,  I. O. Antonov,  B. Rotavera,  K. Ramasesha,  D. L. Osborn,  C. A. Taatjes,  C. Percival,  D. E. Shallcross, A. Orr-Ewing
Physical Chemistry Chemical Physics, Vol. 21, No. 26, pp. 14042 – 14052
Publication year: 2019

QOOH-Mediated Reactions in Cyclohexene Oxidation

Journal Paper
A. L. Koritzke, J. C. Davis, R. L. Caravan, M. G. Christianson, D. L. Osborn, C. A. Taatjes, B. Rotavera
Proceedings of the Combustion Institute, Vol. 37
Publication year: 2019

The Reaction of OH with CH3OO is Not a Major Source of Atmospheric Methanol

Journal Paper
R. L. Caravan, M. A. H. Khan, J. Zádor, L. Sheps, I. O. Antonov, B. Rotavera, K. Ramasesha, K. Au, M.-W. Chen, D. Rösch, D. L. Osborn, C. Fittschen, C. Schoemaecker, M. Duncianu, A. Grira, Sebastien Dusanter, A. Tomas, C. J. Percival, D. E. Shallcross, C. A. Taatjes
Nature Communications
Publication year: 2018

Direct Kinetic Study of CH2OO + Methyl Vinyl Ketone and CH2OO + Methacrolein Reactions and an Upper Limit Determination for CH2OO + CO Reaction

Journal Paper
A. J. Eskola, M. Döntgen, B. Rotavera, R. L. Caravan, O. Welz, J. D. Savee, D. L. Osborn, D. E. Shallcross, C. J. Percival, C. A. Taatjes
Physical Chemistry Chemical Physics, Vol. 20, No. 29, pp. 19373 – 19381
Publication year: 2018

Reactive Removal of Tropospheric Carboxylic Acids by Criegee Intermediates

Journal Paper
R. Chhantyal-Pun, B. Rotavera, M. R. McGillen, M. A. H. Khan, A. J. Eskola, R. L. Caravan, L. Blacker, D. P. Tew, D. L. Osborn, C. J. Percival, C. A. Taatjes, D. E. Shallcross, A. J. Orr-Ewing
ACS Earth and Space Chemistry, Vol. 2, No. 8, pp. 833 – 842
Publication year: 2018

Direct Measurement of OH and HO2 Formation in R + O2 Reactions of Cyclohexane and Tetrahydropyran

Journal Paper
M.-W. Chen, B. Rotavera, W. Chao, J. Zádor, C. A. Taatjes
Physical Chemistry Chemical Physics, Vol. 20, No. 16, pp. 10815 – 10825
Publication year: 2018

Subsequent R + O2 Chemistry of Intermediates Formed in Low-Temperature R + O2 Reactions: Potential Importance in Modeling Autoignition Behavior

Report
B. Rotavera, R. L. Caravan, C. A. Taatjes
SAND Report 2017-9099, Sandia National Laboratories
Publication year: 2017

The Reaction of Criegee Intermediate CH2OO with Water Dimer: Primary Products and Atmospheric Impact

Journal Paper
L. Sheps, B. Rotavera, A. J. Eskola, D. L. Osborn, C. A. Taatjes, K. Au, D. E. Shallcross, M. A. H. Khan, C. Percival
Physical Chemistry Chemical Physics, Vol. 19, No. 33, pp. 21970 – 21979
Publication year: 2017

Products of Criegee Intermediate Reactions with NO2: Experimental Measurements and Tropospheric Implications

Journal Paper
R. L. Caravan, M. A. H. Khan, B. Rotavera, E. Papajak, I. O. Antonov, M.-W. Chen, K. Au, W. Chao, D. L. Osborn, J. J.-M. Lin, C. J. Percival, D. E. Shallcross, C. A. Taatjes
Faraday Discussions, Vol. 200, pp. 313 – 330
Publication year: 2017

Influence of Oxygenation in Cyclic Hydrocarbons on Chain-Termination Reactions from R + O2: Tetrahydropyran and Cyclohexane

Journal Paper
B. Rotavera, J. D. Savee, I. O. Antonov, R. Caravan L. Sheps, D. L. Osborn, J. Zádor, C. A. Taatjes
Proceedings of the Combustion Institute, Vol. 36, pp. 597 – 606
Publication year: 2017

Hydroxyacetone Production From C3 Criegee Intermediates

Journal Paper
C. A. Taatjes, F. Liu, B. Rotavera, M. Kumar, R. L. Caravan, D. L. Osborn, W. H. Thompson, M. I. Lester
Journal of Physical Chemistry A, Vol. 121, pp. 16 – 23
Publication year: 2017

Direct Measurements of Unimolecular and Bimolecular Reaction Kinetics of the Criegee Intermediate (CH3)2COO

Journal Paper
R. Chhantyal-Pun, O. Welz, J. D. Savee, A. J. Eskola, E. P. F. Lee, L. Blacker, H. R. Hill, M. Ashcroft, M. A. H. Khan, G. C. Lloyd-Jones, L. Evans, D. Y. Sasaki, B. Rotavera, H. Huang, A. M. Scheer, D. L. Osborn, D. K. W. Mok, J. M. Dyke, D. E. Shallcross, C. J. Percival, A. J. Orr-Ewing, C. A. Taatjes
Journal of Physical Chemistry A, Vol. 121, pp. 4 – 15
Publication year: 2017

Pressure-Dependent Competition Among Reaction Pathways from First- and Second-O2 Additions in the Low-Temperature Oxidation of Tetrahydrofuran

Journal Paper
I. O. Antonov, J. Zádor, B. Rotavera, E. Papajak, D. L. Osborn, C. A. Taatjes, and L. Sheps
Journal of Physical Chemistry A, Vol. 120, pp. 6582 – 6595
Publication year: 2016

Direct Observation and Kinetics of a Hydroperoxyalkyl Radical (QOOH)

Journal Paper
J. D. Savee, E. Papajak, B. Rotavera, H. Huang, A. J. Eskola, O. Welz, L. Sheps, C. A. Taatjes, J. Zádor, D. L. Osborn
Science, Vol. 347, No. 6222, pp. 643 – 646
Publication year: 2015

Influence of Temperature and Resonance-Stabilization on the ortho- Effect in Cymene Oxidation

Journal Paper
B. Rotavera, A. M. Scheer, H. Huang, D. L. Osborn, C. A. Taatjes
Proceedings of the Combustion Institute, Vol. 35, pp. 543 – 552
Publication year: 2015

Photoionization Mass Spectrometric Measurements of Initial Reaction Pathways in Low-Temperature Oxidation of 2,5-Dimethylhexane

Journal Paper
B. Rotavera, J. Zádor, O. Welz, L. Sheps, A. M. Scheer, J. D. Savee, M. A. Ali, T. S. Lee, B. A. Simmons, D. L. Osborn, A. Violi, C. A. Taatjes
Journal of Physical Chemistry A, Vol. 118, pp. 10188 – 10200
Publication year: 2014

Rate Coefficients of C1 and C2 Criegee Intermediate Reactions with Formic and Acetic Acid Near the Collision Limit: Direct Kinetics Measurements and Atmospheric Implications

Journal Paper
O. Welz, A. J. Eskola, L. Sheps, B. Rotavera, J. D. Savee, A. M. Scheer, D. L. Osborn, D. Lowe, A. M. Booth, P. Xiao, M. A. H. Khan, C. J. Percival, D. E. Shallcross, C. A. Taatjes
Angewandte Chemie, Vol. 53, pp. 4547 – 4550
Publication year: 2014

Chemical Kinetics Modeling of n-Nonane Oxidation in Oxygen/Argon using Excited-State Species Time Histories

Journal Paper
B. Rotavera, P. Dagaut, E. L. Petersen
Combustion and Flame, Vol. 161, pp. 1146 – 1163
Publication year: 2014

Blending Effects on Ignition Delay Times of Methyl Octanoate/n-Nonane/Methylcyclohexane

Journal Paper
B. Rotavera, E. L. Petersen
Fuel, Vol. 115, pp. 264 – 281
Publication year: 2014

Model Predictions of Higher-Order Normal Alkane Ignition from Dilute Shock-Tube Experiments

Journal Paper
B. Rotavera, E. L. Petersen
Shock Waves (Special Edition), Vol. 23, pp. 345 – 359 (Invited Article)
Publication year: 2013

Direct Measurements of Conformer-Dependent Reactivity of the Criegee Intermediate CH3CHOO

Journal Paper
C. A. Taatjes, O. Welz, A. J. Eskola, J. D. Savee, A. M. Scheer, D. E. Shallcross, B. Rotavera, E. P. F. Lee, J. M. Dyke, D. M. K. Mok, D. L. Osborn, C. J. Percival
Science, Vol. 340, No. 6129, pp. 177 – 180
Publication year: 2013

Ignition Behavior of Pure and Blended Methyl Octanoate, n-Nonane, and Methylcyclohexane

Journal Paper
B. Rotavera, E. L. Petersen
Proceedings of the Combustion Institute, Vol. 34, pp. 435 – 442
Publication year: 2013

Kinetics of n-Nonane Combustion: Measurements and Modeling of Ignition Delay Times and Product Concentrations

Journal Paper
B. Rotavera, C. Togbé, P. Diévart, P. Dagaut, E. L. Petersen
Proceedings of the Combustion Institute, Vol. 33, pp. 175 – 183
Publication year: 2011

Effect of Ceria Nanoparticles on Soot Inception and Growth in Toluene-Oxygen-Argon Mixtures

Journal Paper
B. Rotavera, A. Kumar, S. Seal, E. L. Petersen
Proceedings of the Combustion Institute, Vol. 32, pp. 811 – 819
Publication year: 2009