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Kinetics of elementary reactions in low-temperature autoignition chemistry
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TLDR
In this article, a review concentrates on recent developments in the study of elementary reaction kinetics in relation to the modeling and prediction of low-temperature combustion and autoignition, with specific focus placed on the critical alkylperoxy and hydroperoxyalkyl reactions.About:
This article is published in Progress in Energy and Combustion Science.The article was published on 2011-08-01. It has received 555 citations till now. The article focuses on the topics: Autoignition temperature.read more
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Reaction mechanisms and chemical kinetics of mercury transformation during coal combustion
Yingju Yang,Jing Liu,Zhen Wang +2 more
TL;DR: In this article, a review discusses recent progress in the study of reaction mechanisms and kinetics of mercury oxidation over a wide temperature range, with a specific focus on the heterogeneous reaction mechanism of mercury adsorption, conversion and desorption on solid surfaces.
Journal ArticleDOI
Detection and Identification of the Keto-Hydroperoxide (HOOCH2OCHO) and Other Intermediates during Low-Temperature Oxidation of Dimethyl Ether
Kai Moshammer,Kai Moshammer,Ahren W. Jasper,Denisia M. Popolan-Vaida,Denisia M. Popolan-Vaida,Arnas Lucassen,Pascal Diévart,Hatem Selim,Arkke J. Eskola,Craig A. Taatjes,Stephen R. Leone,Stephen R. Leone,S. Mani Sarathy,Yiguang Ju,Philippe Dagaut,Katharina Kohse-Höinghaus,Nils Hansen +16 more
TL;DR: It is shown that the theoretical characterization of multiple conformeric structures of some intermediates is required when interpreting the experimentally observed ionization thresholds, and a simple method is presented for estimating the importance of multiple conformers at the estimated temperature (∼100 K) of the present molecular beam.
Journal ArticleDOI
Detailed mass spectrometric and modeling study of isomeric butene flames
Marina Schenk,Larisa León,Kai Moshammer,Patrick Oßwald,Thomas Zeuch,Lars Seidel,Fabian Mauss,Katharina Kohse-Höinghaus +7 more
TL;DR: In this article, a combination of high-resolution in situ molecular-beam mass spectrometry (MBMS) and in situ gas chromatography (GC) was used to detect stable and reactive species.
Journal ArticleDOI
Atmospheric autoxidation is increasingly important in urban and suburban North America
Eric Praske,Rasmus V. Otkjær,John D. Crounse,J. Caleb Hethcox,Brian M. Stoltz,Henrik G. Kjaergaard,Paul O. Wennberg +6 more
TL;DR: The observed H-shift rate coefficients are sufficiently fast that, as a result of ongoing NOx emission reductions, autoxidation is now competing with bimolecular chemistry even in the most polluted North American cities, particularly during summer afternoons when NO levels are low and temperatures are elevated.
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Role of peroxy chemistry in the high-pressure ignition of n-butanol - Experiments and detailed kinetic modelling
Stijn Vranckx,Karl Alexander Heufer,Carson Odell Lee,Herbert Olivier,Leonhard Schill,Wassja A. Kopp,Kai Leonhard,Craig A. Taatjes,Ravi X. Fernandes +8 more
TL;DR: In this article, the authors investigated the oxidation of n-butanol in air at pressures near 80 bar and determined the time of ignition by recording pressure and CH-emission time histories throughout the course of the experiments.
References
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Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
TL;DR: In this paper, a detailed study of correlation effects in the oxygen atom was conducted, and it was shown that primitive basis sets of primitive Gaussian functions effectively and efficiently describe correlation effects.
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Note on an Approximation Treatment for Many-Electron Systems
Chr. Møller,Milton S. Plesset +1 more
TL;DR: In this article, a perturbation theory for treating a system of n electrons in which the Hartree-Fock solution appears as the zero-order approximation was developed, and it was shown by this development that the first order correction for the energy and the charge density of the system is zero.
Journal ArticleDOI
Gaussian-2 theory for molecular energies of first- and second-row compounds
TL;DR: The Gaussian-2 theoretical procedure (G2 theory) as discussed by the authors was proposed to calculate molecular energies (atomization energies, ionization potentials, and electron affinities) of compounds containing first and second-row atoms.