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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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Advances and challenges in laminar flame experiments and implications for combustion chemistry
TL;DR: The state of the art and further challenges of combustion chemistry research in laminar flames are reviewed in this paper, where various methods considered in this review are the flat, low-pressure, burner-stabilized premixed flame for chemical speciation studies, and the stagnation, spherically expanding, and burner stabilised flames for determining the global flame properties.
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Highly Oxygenated Organic Molecules (HOM) from Gas-Phase Autoxidation Involving Peroxy Radicals: A Key Contributor to Atmospheric Aerosol
F. Bianchi,Theo Kurtén,Matthieu Riva,Claudia Mohr,Matti P. Rissanen,Pontus Roldin,Torsten Berndt,John D. Crounse,Paul O. Wennberg,Thomas F. Mentel,Jürgen Wildt,Heikki Junninen,Heikki Junninen,Tuija Jokinen,Markku Kulmala,Douglas R. Worsnop,Joel A. Thornton,Neil M. Donahue,Henrik G. Kjaergaard,Mikael Ehn +19 more
TL;DR: This Review defines HOM and describes the currently available techniques for their identification/quantification, followed by a summary of the current knowledge on their formation mechanisms and physicochemical properties.
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Laboratory studies of organic peroxy radical chemistry: an overview with emphasis on recent issues of atmospheric significance
TL;DR: In this review, laboratory studies of this peroxy radical chemistry are detailed, as they pertain to the chemistry of the atmosphere, particularly pertaining to the complex chemistry associated with the atmospheric oxidation of biogenic hydrocarbons.
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A review of the combustion and emissions properties of advanced transportation biofuels and their impact on existing and future engines
TL;DR: In this paper, the fundamental combustion and emissions properties of advanced biofuels are reviewed, and their impact on engine performance is discussed, in order to guide the selection of optimal conversion routes for obtaining desired fuel combustion properties.
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Combustion chemistry probed by synchrotron VUV photoionization mass spectrometry
TL;DR: In this paper, the authors review six applications of synchrotron vacuum-ultraviolet (VUV) photoionization mass spectrometry (PIMS) in fundamental studies of combustion chemistry.
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.
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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.