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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Experimental and modeling studies of quadricyclane and 2-ethylnorbornane pyrolysis from atmospheric to high pressure
TL;DR: In this paper, a universal kinetic model for pyrolysis of 1,3-cyclopentadiene (c-C5H6), quadricyclane (QC) and ethylnorbornane (EthNB) was constructed.
Book ChapterDOI
Detailed Kinetics in Combustion Simulation: Manifestation, Model Reduction, and Computational Diagnostics
TL;DR: In this article, the essential feature of realistic combustion chemistry is first introduced, and an overview covering model reduction, stiffness removal, and other computational methods to facilitate chemistry integration is provided to show the feasibility to accommodate realistic chemistry in laminar and turbulent combustion modeling.
Journal ArticleDOI
Automated Reaction Kinetics of Gas-Phase Organic Species over Multiwell Potential Energy Surfaces.
Judit Zádor,Carles Martí,Ruben Van de Vijver,Sommer Johansen,Yoon Seok Yang,Hope A. Michelsen,Habib N. Najm +6 more
TL;DR: KinBot as discussed by the authors is an automated tool for rate-coefficient calculations for gas-phase organic species that can be used for molecular weight growth and autoxidation processes in combustion and atmospheric chemistry of C-, H-, O-, and Natom-containing species.
Journal ArticleDOI
On the redox reactions between allyl radicals and NOx
TL;DR: In this paper, the absolute rate coefficients for the redox reaction between C3H5 and NOx over the temperature range of 1000 − 1252 K and pressure range of 1.5 − 5.0
Journal ArticleDOI
Research on the Effect of Molten Salt Ultrasonic Composite Cleaning for Paint Removal.
TL;DR: The reason why this composite cleaning had good effect on paint removal, compared to paint heated in air, was explained through dynamic analysis, which was the reduction of reaction activation energy from 114.4 kJ/mol of paint alone to 74.1 kJ /mol.
References
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Journal ArticleDOI
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.
Journal ArticleDOI
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.
Journal ArticleDOI
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.
Journal ArticleDOI
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.