From electronic structure to combustion model application for acrolein chemistry Part Ⅱ: Acrolein + HȮ2 reactions and the development of acrolein sub-mechanism

Correction of reaction models using collision limit violation analyses: Application to a silane reaction model

(2020) Karl P. Chatelain et al.   COMBUSTION AND FLAME

Proceeding on the riddles of ketene pyrolysis by applying ab initio quantum chemical computational methods in a detailed kinetic modeling study

(2020) Heiko Minwegen et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

An updated reaction model for the high-temperature pyrolysis and oxidation of acetaldehyde

(2018) R. Mével et al.   FUEL

H-Abstraction reactions by OH, HO2, O, O2 and benzyl radical addition to O2 and their implications for kinetic modelling of toluene oxidation

(2018) M. Pelucchi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An experimental and kinetic study of propanal oxidation

(2018) Gianluca Capriolo et al.   COMBUSTION AND FLAME

An experimental and chemical kinetic modeling study of 1,3-butadiene combustion: Ignition delay time and laminar flame speed measurements

(2018) Chong-Wen Zhou et al.   COMBUSTION AND FLAME

Experimental and theoretical investigations of methyl formate oxidation including hot β -scission

(2018) Heiko Minwegen et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Automated computational thermochemistry for butane oxidation: A prelude to predictive automated combustion kinetics

(2018) Murat Keçeli et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Mechanism and kinetics for the reactions of methacrolein and methyl vinyl ketone with HO2 radical

(2017) Cuihong Sun et al.   NEW JOURNAL OF CHEMISTRY

The oxidation of 2-butene: A high pressure ignition delay, kinetic modeling study and reactivity comparison with isobutene and 1-butene

(2017) Yang Li et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

A comprehensive experimental and modeling study of isobutene oxidation

(2016) Chong-Wen Zhou et al.   COMBUSTION AND FLAME

An ignition delay time and chemical kinetic modeling study of the pentane isomers

(2016) John Bugler et al.   COMBUSTION AND FLAME

Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms

(2016) Connie W. Gao et al.   COMPUTER PHYSICS COMMUNICATIONS

Quantum Monte Carlo Study of the Reactions of CH with Acrolein: Major and Minor Channels

(2016) Srimanta Pakhira et al.   JOURNAL OF PHYSICAL CHEMISTRY A

An experimental and modeling study of propene oxidation. Part 2: Ignition delay time and flame speed measurements

(2015) Sinéad M. Burke et al.   COMBUSTION AND FLAME

An ignition delay and kinetic modeling study of methane, dimethyl ether, and their mixtures at high pressures

(2015) Ultan Burke et al.   COMBUSTION AND FLAME

Kinetics of Propargyl Radical Dissociation

(2015) Stephen J. Klippenstein et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Benchmarking Compound Methods (CBS-QB3, CBS-APNO, G3, G4, W1BD) against the Active Thermochemical Tables: Formation Enthalpies of Radicals

(2015) Kieran P. Somers et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Benchmarking Compound Methods (CBS-QB3, CBS-APNO, G3, G4, W1BD) against the Active Thermochemical Tables: A Litmus Test for Cost-Effective Molecular Formation Enthalpies

(2015) John M. Simmie et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Adventures on the C 3 H 5 O potential energy surface: OH + propyne, OH + allene and related reactions

(2015) Judit Zádor et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

An experimental and modeling study of propene oxidation. Part 1: Speciation measurements in jet-stirred and flow reactors

(2014) Sinéad M. Burke et al.   COMBUSTION AND FLAME

Ignition and chemical kinetics of acrolein–oxygen–argon mixtures behind reflected shock waves

(2014) K. Chatelain et al.   FUEL

Theoretical Study of the Gas-Phase Reactions of NO3 Radical with a Series of trans-2-Unsaturated Aldehydes: From Acrolein to trans-2-Octenal

(2014) Marie-Thérèse Rayez et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Chemical Kinetic Study of the H-Atom Abstraction Reactions from Aldehydes and Acids by Ḣ Atoms and ȮH, HȮ2, and ĊH3 Radicals

(2014) Jorge Mendes et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Cycloaddition of ozone to allyl alcohol, acrylic acid and allyl aldehyde: A comparative DFT study

(2013) Jing Yang et al.   CHEMICAL PHYSICS

An experimental and detailed chemical kinetic modeling study of hydrogen and syngas mixture oxidation at elevated pressures

(2013) Alan Kéromnès et al.   COMBUSTION AND FLAME

A Hierarchical and Comparative Kinetic Modeling Study of C1− C2Hydrocarbon and Oxygenated Fuels

(2013) Wayne K. Metcalfe et al.   INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

Reformulation and Solution of the Master Equation for Multiple-Well Chemical Reactions

(2013) Yuri Georgievskii et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Database of Small Molecule Thermochemistry for Combustion

(2012) C. Franklin Goldsmith et al.   JOURNAL OF PHYSICAL CHEMISTRY A

What are the enthalpy of formation and the stabilization energy of acrolein?

(2012) Errol Lewars et al.   STRUCTURAL CHEMISTRY

Laminar burning velocities of three C3H6O isomers at atmospheric pressure

(2010) A.A. Burluka et al.   FUEL

Methyl formate oxidation: Speciation data, laminar burning velocities, ignition delay times, and a validated chemical kinetic model

(2010) S. Dooley et al.   INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

Quantum Chemical Study of the Acrolein (CH2CHCHO) + OH + O2Reactions

(2010) Rubik Asatryan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical approach of the mechanism of the reactions of chlorine atoms with aliphatic aldehydes

(2010) M.T. Rayez et al.   Computational and Theoretical Chemistry

Comparison of carbonyl compounds emissions from diesel engine fueled with biodiesel and diesel

(2009) Chao He et al.   ATMOSPHERIC ENVIRONMENT

Emission profile of 18 carbonyl compounds, CO, CO2, and NOx emitted by a diesel engine fuelled with diesel and ternary blends containing diesel, ethanol and biodiesel or vegetable oils

(2009) Lílian Lefol Nani Guarieiro et al.   ATMOSPHERIC ENVIRONMENT

Effects of biodiesel on passenger car fuel consumption, regulated and non-regulated pollutant emissions over legislated and real-world driving cycles

(2009) Georgios Fontaras et al.   FUEL

Quantum chemistry and TST study of the mechanisms and branching ratios for the reactions of OH with unsaturated aldehydes

(2009) Aidee Vega-Rodriguez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Acrolein health effects

(2008) O Faroon et al.   TOXICOLOGY AND INDUSTRIAL HEALTH

Carbonyl emissions in diesel and biodiesel exhaust

(2007) Sérgio Machado Corrêa et al.   ATMOSPHERIC ENVIRONMENT