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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Book ChapterDOI
Reaction Mechanisms and Fuel Surrogates for Naphtha/Low Octane Fractions-Application for Gasoline Compression Ignition Engine
Journal ArticleDOI
Theoretical correction on the existing understanding for hydroper-oxymethyl formate dissociation in DME low temperature oxidation
TL;DR: In this article , a theoretical understanding of the potential energy surface of HPMF dissociation kinetics is evaluated at the CCSD(T)/CBS/6-311++G(d,p) level of theory.
Journal ArticleDOI
Identification, monitoring, and reaction kinetics of reactive trace species using time-resolved mid-infrared quantum cascade laser absorption spectroscopy: development, characterisation, and initial results for the CH<sub>2</sub>OO Criegee intermediate
Zara S. Mir,Matthew J. Jamieson,Nicholas Greenall,Paul W. Seakins,Mark A. Blitz,Daniel Stone +5 more
TL;DR: In this article , the authors describe the development and characterisation of an experiment using laserflash photolysis coupled with time-resolved mid-infrared (mid-IR) quantum cascade laser (QCL) absorption spectroscopy, with initial results reported for measurements of the infrared spectrum, kinetics and product yields for the reaction of the CH2OO Criegee intermediate with SO2.
Combustion Kinetics of Advanced Biofuels
TL;DR: The H abstraction reaction rate is estimated by similarity to that of 2-butene-2-one reaction measured by Badra et al [114] to be 1 12 / 4666, and the rest of the rates including the abstraction are estimated.
Posted Content
ChemDyME: Kinetically Steered, Automated Mechanism Generation Through Combined Molecular Dynamics and Master Equation Calculations
TL;DR: In this paper, a new approach to automated mechanism generation implemented which couples molecular dynamics and statistical rate theory to automatically find kinetically important reactions and then solve the time evolution of the species in the evolving network is presented.
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.