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Vol 45, No 10 (2018)
- Year: 2018
- Articles: 11
- URL: https://journals.rcsi.science/1068-3356/issue/view/14141
Article
Potential Energy Surface for Oxidation of Indenyl C9H7
Abstract
Ab initio calculations were performed to obtain local energy extrema, including an effect of reagents, intermediates, and reaction products on the potential energy surface for the C9H7+O2 reaction, playing a significant role in oxidation of polycyclic aromatic hydrocarbons at combustion conditions. The final products, determined as a result of the calculations are styrenyl radical C8H7+CO2, ortho-vinyl phenyl radical C8H7+CO2 and 1-H-inden-1-one C9H6O+OH, which is predicted to be the prevailing reaction product.
291-294
Thermometry in a Gas Discharge Cell of an Optical Wavelength Calibrator
Abstract
Temperature and pressure in a sealed Ar cell of an optical wavelength calibrator are measured using diode laser spectroscopy. The values of the thermodynamic parameters allowed determination of the fluctuations of the shift of the argon line at 811.5 nm. The expected fluctuation amplitude appears lower than ±15 MHz. The result obtained indicates the applicability of the studied calibrator as an optical reference and the correctness of previous measurements of pressure shift coefficients of the 811.5 nm argon line.
295-298
Theoretical Calculation of Products Distribution in the Reaction of Atomic Carbon with Pyridine
Abstract
The elementary reaction of atomic carbon C(3P) with pyridine C5H5N is studied using quantum-mechanical calculations of the electronic structure and statistical calculations on the potential energy surface of the C6H5N triplet state. At least two most probable reaction ways associated with hydrogen atom abstraction reaction are revealed. The important role of the molecular fragmentation channel, including acetylene C2H2 molecule abstraction, is also shown.
299-302
Secondary Electron and Negative-Ion Emission from Metal Surface under the Bombardment by Positive Ions (H+, Cl+, HCl+)
Abstract
A trap for positive ions (H+, Cl+, HCl+) is created within a time-of-flight mass spectrometer. The yields of secondary electrons and negative ions (HCl−, H−) formed due to forward and backward scattering of positive ions by steel wire at different kinetic energies (200–750 eV) are measured.
303-307
Simulation of Pollutant Emissions in a Small-Size GTE Based on the Reactor Network Model
Abstract
The results of simulation of the NOx and CO formation in a small-sized gas turbine engine are presented. A comparison of the results of CFD calculations with experimental data showed that calculations in standard three-dimensional formulation in combination with partitioning into a network of reactors can be used to simulate NOx and CO formation. When using the JetSurf 2.0 chemical reaction mechanism, satisfactory agreement between calculated and experimental data is achieved with a number of elementary reactors above several hundreds.
308-310
Ab Initio Simulation of Magnesium Surface Oxidation
Abstract
Clean surface properties and oxygen adsorption on the magnesium crystal surface are simulated within the density functional theory methods in the CRYSTAL14 package. Magnesium surface energies for various crystallographic planes are determined. Electron work functions, interplane distances near the (001) surface, and molecular oxygen adsorption energies are calculated for various planes.
311-313
Kinetics of C10H7Br Pyrolysis
Abstract
The temperature and pressure-dependent rate constants for the process C10H7Br ↔ C10H7+Br were evaluated using the variable reaction coordinate transition state theory VRC-TST. The calculated rate constants and computational fluid dynamics (CFD) calculations were employed to estimate the pyrolysis efficiency of 2-bromonaphthalene in the resistively-heated SiC high-temperature “chemical reactor” at the temperature of about 1500 K. The observed 40% pyrolysis efficiency is reproduced by CFD calculations if the value of the calculated rate constant for the C10H7Br pyrolysis is increased by a factor of 2.
314-317
LES of Laser Initiation of Combustion of Gaseous Fuel-Air Mixture
Abstract
Large Eddy Simulation has been carried out to understand the laser initiation of combustion of lean hydrogen-air mixture in homogeneous isotropic turbulence. Initially, the blast wave from the breakdown zone sweeps out most the mixture surrounding the hot core zone at high velocity preventing formation of burning zone. The combustion initiates only if the core zone contains enough heat to sustain a steady flame thereafter.
318-321
Study of the Response Uniformity of Scintillator Tiles for Highly Granular Calorimeters
Abstract
A modern trend in calorimetry is an increase in calorimeter granularity. A high-granularity hadron calorimeter assembled from scintillator tiles with signal readout by silicon photomultipliers is developed and tested by the CALICE collaboration. The uniformity of the tile response to minimum ionizing particles is studied, and these experimental measurements are compared with simulation based on the Geant4 package.
322-324
325-328
Erratum
Erratum to: Quantum-Chemical Study of Structural Stone–Wales Defect in Functionalized Fullerene C20
Abstract
The first author should have the second affiliation and affiliations should read:
M. A. Salema,b,**, K. S. Grishakova,*, M. A. Gimaldinovaa
aNational Research Nuclear University “MEPhI”, Kashirskoe sh. 31, Moscow, 115409 Russia;*e-mail: ksgrishakov@yahoo.com
bDepartment of Physics, Faculty of Science, Zagazig University, Zagazig 44519, Egypt;**e-mail: mahmod_ali735@yahoo.com, masalm@zu.edu.eg
Received July 4, 2018
329-329