Journal ArticleDOI
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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Rate constants for reactions of ethylbenzene with hydroperoxyl radical
Mohammednoor Altarawneh,Mohammednoor Altarawneh,Bogdan Z. Dlugogorski,Eric M. Kennedy,John C. Mackie,John C. Mackie +5 more
TL;DR: In this article, the authors derived reaction rate constants for H abstraction by HO2 from the three distinct locations of H in ethylbenzene (primary, secondary and aromatic H, with H on the ortho carbon taken as an example of unreactive aromatic H) as well as for the addition of HO2 at the four possible aromatic sites.
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Using machine learning with target-specific feature sets for structure-property relationship modeling of octane numbers and octane sensitivity
TL;DR: In this paper, the authors proposed a quantitative structure-property relationship (QSPR) model to predict RON, MON, and OS based on artificial neural networks, using a set of experimental RON and MON data for 260 pure fuel components.
Journal ArticleDOI
New Insights into Low-Temperature Oxidation of Propane from Synchrotron Photoionization Mass Spectrometry and Multiscale Informatics Modeling.
Oliver Welz,Michael P. Burke,Michael P. Burke,Ivan O. Antonov,C. Franklin Goldsmith,John D. Savee,David L. Osborn,Craig A. Taatjes,Stephen J. Klippenstein,Leonid Sheps +9 more
TL;DR: The measured yields of oxetane and methyloxirane, which are coproducts of OH radicals, suggest a revision of the OH formation pathways in models of low-temperature propane oxidation and modeled and interpreted using a multiscale informatics approach.
Journal ArticleDOI
Exploring the negative temperature coefficient behavior of acetaldehyde based on detailed intermediate measurements in a jet-stirred reactor
Tao Tao,Wenyu Sun,Nils Hansen,Ahren W. Jasper,Kai Moshammer,Kai Moshammer,Bingjie Chen,Zhandong Wang,Can Huang,Philippe Dagaut,Bin Yang +10 more
TL;DR: In this paper, the negative temperature coefficient (NTC) behavior in the low-temperature oxidation of acetaldehyde was studied in a jet-stirred reactor (JSR) with the corrected residence time of 2.7
Journal ArticleDOI
Influence of oxygenation in cyclic hydrocarbons on chain-termination reactions from R + O2: tetrahydropyran and cyclohexane
Brandon Rotavera,John D. Savee,Ivan O. Antonov,Rebecca L. Caravan,Leonid Sheps,David L. Osborn,Judit Zádor,Craig A. Taatjes +7 more
TL;DR: In this paper, the authors used multiplexed photoionization mass spectrometry (MPIMS) to determine branching fractions of conjugate alkenes from R+O2 oxidation reactions for cyclohexane (c-C6H12) and tetrahydropyran (c5H10O), a lignocellulosic-derived oxygenated biofuel.
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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.
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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.