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The pyrolysis of 2-methylfuran: a quantum chemical, statistical rate theory and kinetic modelling study
(Royal Society of Chemistry, 2014-01-27)
Due to the rapidly growing interest in the use of biomass derived furanic compounds as potential platform chemicals and fossil fuel replacements, there is a simultaneous need to understand the pyrolysis and combustion ...
Rate constant calculations of H-Atom abstraction reactions from ethers by H(O) over dot(2) radicals
(American Chemical Society, 2014-01-31)
In this work, we detail hydrogen atom abstraction reactions from six ethers by the hydroperoxyl radical, including dimethyl ether, ethyl methyl ether, propyl methyl ether, isopropyl methyl ether, butyl methyl ether, and ...
Classification of narcotics in solid mixtures using principal component analysis and Raman spectroscopy
(ASTM International, 2002-03-01)
Eighty-five solid samples consisting of illegal narcotics diluted with several different materials were analyzed by near-infrared (785 nm excitation) Raman spectroscopy. Principal Component Analysis (PCA) was employed to ...
Scaling behavior of polymers at liquid/liquid interfaces
(American Chemical Society, 2015-09-14)
The dynamics of a polymer chain confined in a soft 2D slit formed by two immiscible liquids is studied by means of molecular dynamics simulations. We show that the scaling behavior of a polymer confined between two liquids ...
An experimental and modeling study of the shock tube ignition of a mixture of n-heptane and n-propylbenzene as a surrogate for a large alkyl benzene
(Elsevier ScienceDirect, 2012-07-11)
Alkyl aromatics are an important chemical class in gasoline, jet and diesel fuels. In the present work, an n-propylbenzene and n-heptane mixture is studied as a possible surrogate for large alkyl benzenes contained in ...
Oxidation of ethylene-air mixtures at elevated pressures, part 1: experimental results
(American Institute of Aeronautics and Astronautics, 2014-03-26)
Shock-tube experiments have been performed to determine ignition delay times of undiluted ethylene air mixtures for temperatures from 1003 to 1401 K, at equivalence ratios from 0.3 to 2.0, and at pressures from 1.1 to 24.9 ...
Oxidation of ethylene-air mixtures at elevated pressures, part 2: chemical kinetics
(American Institute of Aeronautics and Astronautics, 2014-03-27)
A chemical kinetics submechanism for small molecular weight hydrocarbons was modified by adjusting rate constants to produce better agreement with recent ethylene ignition delay time data compared with an earlier version ...
Theoretical chemical kinetic study of the h-atom abstraction reactions from aldehydes and acids by Ḣ Atoms and ȮH, HȮ2, and ĊH3 radicals
(American Chemical Society, 2014-11-11)
We have performed a systematic, theoretical chemical kinetic investigation of H atom abstraction by H atoms and OH, HO2, and CH3 radicals from aldehydes (methanal, ethanal, propanal, and isobutanal) and acids (methanoic ...
Comparison of the performance of several recent hydrogen combustion mechanisms
(Elsevier ScienceDirect, 2014-03-12)
A large set of experimental data was accumulated for hydrogen combustion: ignition measurements in shock tubes (770 data points in 53 datasets) and rapid compression machines (229/20), concentration time profiles in flow ...
Synthesis, characterization and reactivity of dyad ru-based molecules for light-driven oxidation catalysis
(Wiley, 2013-03-28)
Dyad molecules containing the 2,3,5,6-tetrakis(2-pyridyl)pyrazine (tppz) ligand with general formula [(tpy)Ru(μ-tppz)Ru(X)(L-L)]n+ (X=Cl, CF3COO, or H2O; L-L=2,2′-bipyridine (bpy) or 3,5-bis(2-pyridyl)pyrazole (Hbpp); ...