Theoretical study on hydrogen abstraction reactions from pentane isomers by NO2

[1]  M. Fuller,et al.  Laminar flame speeds and ignition delay times for isopropyl nitrate and propane blends , 2022, Combustion and Flame.

[2]  T. Løv̊as,et al.  Effects of using ammonia as a primary fuel on engine performance and emissions in an ammonia/biodiesel dual‐fuel CI engine , 2022, SSRN Electronic Journal.

[3]  Zhan Gao,et al.  Renewable synthetic fuel: turning carbon dioxide back into fuel , 2022, Frontiers in Energy.

[4]  Xiaobei Cheng,et al.  Shock tube experimental studies on the ignition delay of n-heptane/ethanol fuel blends with acetaldehyde (CH3CHO) and oxynitride (NO/NO2) additives , 2022, International Journal of Engine Research.

[5]  C. Sung,et al.  Effect of nitric oxide and exhaust gases on gasoline surrogate autoignition: iso-octane experiments and modeling , 2022, Combustion and Flame.

[6]  Yongchao Dong,et al.  Effect of NO2 on ignition characteristics of methanol and chemical kinetics analysis , 2022, International Journal of Energy Research.

[7]  Zuo-hua Huang,et al.  Experimental and kinetic study on laminar flame speeds of ammonia/syngas/air at a high temperature and elevated pressure , 2021, Frontiers in Energy.

[8]  L. Shi,et al.  An experimental and kinetic study the effect of nitrogen dioxide addition on autoignition of n-heptane , 2021 .

[9]  M. Fuller,et al.  The Impact of NOx Addition on the Ignition Behavior of N-Pentane , 2021, Reaction Chemistry & Engineering.

[10]  Arij Ben Amara,et al.  Experimental and numerical investigation of the promoting effect of a cetane booster in a low-octane gasoline fuel in a rapid compression machine: A study of 2-ethylhexyl nitrate , 2020, Combustion and Flame.

[11]  Christopher A. Almodovar,et al.  Laser schlieren study of the thermal decomposition of 2-ethylhexyl-nitrate , 2020 .

[12]  Qibin Li,et al.  Thermal decomposition mechanism of some hydrocarbons by ReaxFF-based molecular dynamics and density functional theory study , 2020 .

[13]  F. Foucher,et al.  Effect of Exhaust Gas Recirculation and NO on Ignition Delay Times of Iso-octane in a Rapid Compression Machine , 2020, Energy & Fuels.

[14]  Frank Neese,et al.  The ORCA quantum chemistry program package. , 2020, The Journal of chemical physics.

[15]  F. Zhang,et al.  Global uncertainty analysis for the RRKM/master equation modeling of a typical multi-well and multi-channel reaction system , 2020, Combustion and Flame.

[16]  F. Neese,et al.  Comprehensive Benchmark Results for the Domain Based Local Pair Natural Orbital Coupled Cluster Method (DLPNO-CCSD(T)) for Closed- and Open-Shell Systems. , 2019, The journal of physical chemistry. A.

[17]  M. Fuller,et al.  A Shock Tube Laser Schlieren Study of the Pyrolysis of Isopropyl Nitrate. , 2019, The journal of physical chemistry. A.

[18]  F. Battin‐Leclerc,et al.  Effects of Bath Gas and NOx Addition on n-Pentane Low-Temperature Oxidation in a Jet-Stirred Reactor , 2019, Energy & Fuels.

[19]  M. Fuller,et al.  Decomposition kinetics for HONO and HNO2 , 2019, Reaction Chemistry & Engineering.

[20]  W. Green,et al.  Experimental and modeling study of the mutual oxidation of N-pentane and nitrogen dioxide at low and high temperatures in a jet stirred reactor , 2018, Energy.

[21]  Y. Rezgui,et al.  Studies of low temperature oxidation of n-pentane with nitric oxide addition in a jet stirred reactor , 2018, Combustion and Flame.

[22]  Zhen Huang,et al.  A Shock Tube Experimental and Modeling Study of Multicomponent Gasoline Surrogates Diluted with Exhaust Gas Recirculation , 2018 .

[23]  Zhi Wang,et al.  Impact of nitric oxide (NO) on n-heptane autoignition in a rapid compression machine , 2017 .

[24]  L. Radom,et al.  Frequency Scale Factors for Some Double-Hybrid Density Functional Theory Procedures: Accurate Thermochemical Components for High-Level Composite Protocols. , 2016, Journal of chemical theory and computation.

[25]  Eric L. Petersen,et al.  Experimental and modeling study on the high-temperature oxidation of Ammonia and related NOx chemistry , 2015 .

[26]  J. Simmie,et al.  Thermochemistry of C7H16 to C10H22 alkane isomers: primary, secondary, and tertiary C-H bond dissociation energies and effects of branching. , 2014, The journal of physical chemistry. A.

[27]  Zhaohong He,et al.  Study on using hydrogen and ammonia as fuels: Combustion characteristics and NOx formation , 2014 .

[28]  Chang-Eon Lee,et al.  Study on the combustion characteristics of a premixed combustion system with exhaust gas recirculation , 2013 .

[29]  J. Andrae Kinetic Modeling of the Influence of NO on the Combustion Phasing of Gasoline Surrogate Fuels in an HCCI Engine , 2013 .

[30]  M. P. Burke,et al.  Reformulation and solution of the master equation for multiple-well chemical reactions. , 2013, The journal of physical chemistry. A.

[31]  Francesco Contino,et al.  Experimental and numerical analysis of nitric oxide effect on the ignition of iso-octane in a single cylinder HCCI engine , 2013 .

[32]  Gequn Shu,et al.  Gasoline engine exhaust gas recirculation – A review , 2012 .

[33]  Konstantinos Boulouchos,et al.  The autoignition of practical fuels at HCCI conditions: High-pressure shock tube experiments and phenomenological modeling , 2012 .

[34]  Donald G. Truhlar,et al.  Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation , 2011 .

[35]  S. Grimme,et al.  A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions. , 2011, Physical chemistry chemical physics : PCCP.

[36]  S. Grimme,et al.  A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. , 2010, The Journal of chemical physics.

[37]  Mingfa Yao,et al.  Progress and recent trends in homogeneous charge compression ignition (HCCI) engines , 2009 .

[38]  Dimitrios G Liakos,et al.  Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis. , 2009, The Journal of chemical physics.

[39]  P. Taylor,et al.  A diagnostic for determining the quality of single‐reference electron correlation methods , 2009 .

[40]  D. Truhlar,et al.  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 , 2008 .

[41]  Hans-Joachim Werner,et al.  A simple and efficient CCSD(T)-F12 approximation. , 2007, The Journal of chemical physics.

[42]  P. Dagaut,et al.  Nitric oxide interactions with hydrocarbon oxidation in a jet-stirred reactor at 10 atm , 2006 .

[43]  S. Grimme Semiempirical hybrid density functional with perturbative second-order correlation. , 2006, The Journal of chemical physics.

[44]  F. Weigend,et al.  Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy. , 2005, Physical chemistry chemical physics : PCCP.

[45]  P. Glaude,et al.  Kinetic modeling of the mutual oxidation of NO and larger alkanes at low temperature , 2005 .

[46]  Philippe Dagaut,et al.  Experimental study and detailed kinetic modeling of the effect of exhaust gas on fuel combustion: mutual sensitization of the oxidation of nitric oxide and methane over extended temperature and pressure ranges , 2005 .

[47]  F. Weigend,et al.  Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr , 2003 .

[48]  Hua Zhao,et al.  The effects of exhaust gas recirculation on diesel combustion and emissions , 2000 .

[49]  A. D. McLean,et al.  Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18 , 1980 .

[50]  C. Eckart The Penetration of a Potential Barrier by Electrons , 1930 .

[51]  G. Sorrentino,et al.  Ammonia/Methane combustion: Stability and NOx emissions , 2022, Combustion and Flame.

[52]  Arij Ben Amara,et al.  Chemical effects of ferrocene and 2-ethylhexyl nitrate on a low-octane gasoline: An experimental and numerical RCM study , 2021 .

[53]  C. Goldsmith,et al.  A computational investigation into the kinetics of NO + CH2CCH and its effect on NO reduction , 2019, Proceedings of the Combustion Institute.

[54]  R. Sivaramakrishnan,et al.  Direct measurements of channel specific rate constants in OH + C3H8 illuminates prompt dissociations of propyl radicals , 2019, Proceedings of the Combustion Institute.

[55]  H. Pitsch,et al.  Impact of exhaust gas recirculation on ignition delay times of gasoline fuel: An experimental and modeling study , 2019, Proceedings of the Combustion Institute.

[56]  E. Okafor,et al.  Science and technology of ammonia combustion , 2019, Proceedings of the Combustion Institute.

[57]  M. Fuller,et al.  On the relative importance of HONO versus HNO2 in low-temperature combustion , 2019, Proceedings of the Combustion Institute.

[58]  C. Goldsmith,et al.  Rate coefficients for fuel + NO2: Predictive kinetics for HONO and HNO2 formation , 2017 .

[59]  William J. Pitz,et al.  Experimental and modeling study of fuel interactions with an alkyl nitrate cetane enhancer, 2-ethyl-hexyl nitrate , 2015 .

[60]  Sung-Min Kum,et al.  Effects of exhaust gas recirculation on the thermal efficiency and combustion characteristics for premixed combustion system , 2013 .

[61]  John E. Dec,et al.  Advanced compression-ignition engines—understanding the in-cylinder processes , 2009 .

[62]  H. O. Pritchard,et al.  Reaction of nitrogen dioxide with hydrocarbons and its influence on spontaneous ignition. A computational study , 2001 .

[63]  J. Pople,et al.  Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions , 1980 .