ON FLAME PROPAGATION IN EXPLOSIVE MIXTURES OF GASES: IV. ON THE DECOMPOSITION FLAME OF OZONE IN MIXTURES RICH IN OZONE

1957 ◽  
Vol 35 (5) ◽  
pp. 474-476 ◽  
Author(s):  
Robert Sandri
Keyword(s):  
Flame Propagation ◽  
Atomic Oxygen ◽  
High Concentration ◽  
Experimental Values ◽  
Good Agreement

The theory of flame propagation in ozone–oxygen mixtures developed in earlier papers of the author is applied to mixtures containing 50%–100% ozone. The formulae are modified to allow for comparatively high concentration of atomic oxygen. The results are found to be in very good agreement with experimental values which have recently become available.

ON FLAME PROPAGATION IN EXPLOSIVE MIXTURES OF GASES: III. FLAME PROPAGATION IN MIXTURES OF METHANE AND NITROGEN AIR, HELIUM AIR, AND ARGON AIR

1956 ◽  
Vol 34 (3) ◽  
pp. 331-337 ◽  
Author(s):  
Robert Sandri
Keyword(s):  
Temperature Distribution ◽  
General Theory ◽  
Oxygen Atom ◽  
Flame Propagation ◽  
Flame Velocity ◽  
Flame Zone ◽  
End Products ◽  
Atom Chain ◽  
Experimental Values ◽  
Good Agreement

The general theory developed in an earlier paper of the author is applied to the combustion of mixtures of methane and nitrogen air, helium air, and argon air where dissociation of the end products is negligible. The oxygen atom chain is assumed to be rate-determining. Absolute values of the flame velocity are computed for mixtures containing 8% of methane and for the stoichiometric mixtures. The results are found to be in very good agreement with experimental values. Dependence on pressure is likewise found to be in very good agreement with experiments. The temperature distribution in the flame zone is also computed.

Ignition and Flame Propagation in Oxy-Methane Mixtures Diluted With CO2

2015 ◽  
Author(s):  
Bader Almansour ◽  
Luke Thompson ◽  
Joseph Lopez ◽  
Ghazal Barari ◽  
Subith S. Vasu
Keyword(s):  
Flame Propagation ◽  
Atmospheric Pressure ◽  
High Speed ◽  
Dynamic Pressure ◽  
Burning Velocity ◽  
Reaction Rates ◽  
Current Data ◽  
Initiation And Propagation ◽  
Experimental Values ◽  
Good Agreement

Ignition and flame propagation in methane/O2 mixtures diluted with CO2 are studied. A laser ignition system and dynamic pressure data are utilized to ignite the mixture and to record the combustion pressure, respectively. The laminar burning velocities (LBV) are obtained at room temperature and atmospheric pressure in a spherical combustion chamber. Flame initiation and propagation is recorded by using a high-speed camera in select experiments to visualize the effect of CO2 proportionality on the combustion behavior. The laminar burning velocity is studied for a range of equivalence ratios (ϕ =0.8–1.3, in steps of 0.1), and oxygen ratios, D=O2/(O2+CO2) (26–38% by volume). It was found that the LBV decreases by increasing the CO2 proportionality. It was observed that the flame propagates toward the laser at a faster rate as the CO2 proportionality increases. Current experiments are in very good agreement with existing literature data. The premixed flame model from CHEMKIN PRO [1] software and two mechanisms (GRI-Mech 3.0 [2] and ARAMCO Mech 1.3 [3]) are used to simulate the current data. In general, simulations are in reasonable agreement with current data though the mechanisms predict slower flame speeds. The LBV values obtained by the ARAMCO 1.3 mechanism are closer to the experimental values. Additionally, sensitivity analysis is carried out to understand the important reactions that influence the predicted flame speeds. Improvements to the GRI predictions are suggested after incorporating latest reaction rates from literature for key reactions.

Systematic calculations of energy levels and transitions rates in Mo XXVIII

2020 ◽  
Vol 75 (8) ◽  
pp. 739-747
Author(s):  
Feng Hu ◽  
Yan Sun ◽  
Maofei Mei
Keyword(s):  
Energy Levels ◽  
Oscillator Strengths ◽  
Atomic Data ◽  
Data Sets ◽  
Electron Systems ◽  
Excitation Energies ◽  
Experimental Values ◽  
Qed Effects ◽  
Hyperfine Structures ◽  
Good Agreement

AbstractComplete and consistent atomic data, including excitation energies, lifetimes, wavelengths, hyperfine structures, Landé gJ-factors and E1, E2, M1, and M2 line strengths, oscillator strengths, transitions rates are reported for the low-lying 41 levels of Mo XXVIII, belonging to the n = 3 states (1s22s22p6)3s23p3, 3s3p4, and 3s23p23d. High-accuracy calculations have been performed as benchmarks in the request for accurate treatments of relativity, electron correlation, and quantum electrodynamic (QED) effects in multi-valence-electron systems. Comparisons are made between the present two data sets, as well as with the experimental results and the experimentally compiled energy values of the National Institute for Standards and Technology wherever available. The calculated values including core-valence correction are found to be in a good agreement with other theoretical and experimental values. The present results are accurate enough for identification and deblending of emission lines involving the n = 3 levels, and are also useful for modeling and diagnosing plasmas.

scholarly journals DFT calculation and assignment of vibrational spectra of aryl and alkyl chlorophosphates

2014 ◽  
Vol 12 (2) ◽  
pp. 153-163
Author(s):  
Viktor Anishchenko ◽  
Vladimir Rybachenko ◽  
Konstantin Chotiy ◽  
Andrey Redko
Keyword(s):  
Vibrational Spectra ◽  
Basis Sets ◽  
Heavy Atoms ◽  
Wide Range ◽  
Complete Assignment ◽  
Key Factor ◽  
Polarization Functions ◽  
Experimental Values ◽  
Semi Empirical ◽  
Good Agreement

AbstractDFT calculations of vibrational spectra of chlorophosphates using wide range of basis sets and hybrid functionals were performed. Good agreement between calculated and experimental vibrational spectra was reached by the combination of non-empirical functional PBE0 with both middle and large basis sets. The frequencies of the stretching vibrations of the phosphate group calculated using semi-empirical functional B3LYP for all basis sets deviate significantly from the experimental values. The number of polarization functions on heavy atoms was shown to be a key factor for the calculation of vibrational frequencies of organophosphates. The importance of consideration of all the stable rotamers for a complete assignment of fundamental modes was shown.

scholarly journals Structural elastic and thermal properties of SrxCd1−x O mixed compounds — a theoretical approach

2014 ◽  
Vol 32 (3) ◽  
pp. 350-357
Author(s):  
Purvee Bhardwaj
Keyword(s):  
Phase Transition ◽  
Vibrational Energy ◽  
Zero Point ◽  
Study Phase ◽  
Energy Effect ◽  
Phase Transition Pressure ◽  
Vegard’S Law ◽  
Extended Interaction ◽  
Experimental Values ◽  
Good Agreement

AbstractIn the present paper, the structural and mechanical properties of alkaline earth oxides mixed compound SrxCd1−x O (0 ≤ x ≤ 1) under high pressure have been reported. An extended interaction potential (EIP) model, including the zero point vibrational energy effect, has been developed for this study. Phase transition pressures are associated with a sudden collapse in volume. Phase transition pressure and associated volume collapses [ΔV (Pt)/V(0)] calculated from this approach are in good agreement with the experimental values for the parent compounds (x = 0 and x = 1). The results for the mixed crystal counterparts are also in fair agreement with experimental data generated from the application of Vegard’s law to the data for the parent compounds.

The Thermodynamics Calculation of Mg-Zn Alloy

2007 ◽  
Vol 546-549 ◽  
pp. 447-450
Author(s):  
Tian Mo Liu ◽  
Hong Yi Zhou ◽  
Fu Sheng Pan
Keyword(s):  
Excess Entropy ◽  
Formation Enthalpy ◽  
Miedema Model ◽  
Activity Curve ◽  
Calculation Results ◽  
Experimental Values ◽  
Zn Alloy ◽  
Zn Alloys ◽  
Good Agreement

In the present work Miedema model has been developed, and the formation enthalpy of Mg-Zn alloys and the activity curve of Zn in Mg-Zn alloy at 1000K have been calculated according to the Miedema model. The calculation results showed that the formation enthalpy of Mg-Zn was small, and the excess entropy attributes a lot to the result. When excess enthopy was considered, the calculation results were found to be in good agreement with the experimental values.

Competitive reactions in the irradiation of anthracene + cyclohexane solutions

1959 ◽  
Vol 249 (1256) ◽  
pp. 51-64 ◽  
Keyword(s):  
Radiation Intensity ◽  
Quantitative Agreement ◽  
Radical Scavenger ◽  
Organic Systems ◽  
Low Concentrations ◽  
Radiation Induced ◽  
Experimental Values ◽  
Very High ◽  
Intensity Radiation ◽  
Good Agreement

Anthracene acts as a radical scavenger when present at low concentrations in irradiated hydrocarbons. A study has been made of the effect of radiation intensity and anthracene concentration on G( — A) , the number of anthracene molecules lost per 100 eV of energy absorbed. A theoretical calculation is made of the dependence of G( — A) on radiation intensity 1 and anthracene concentration ( A ), assuming that radiation-induced radicals (R.) are formed at random, and can either disappear by direct combination with one another, or with the anthracene to give RAR or RAAR bridges, or possibly some form of stabilized RA molecules. This theory is in good agreement with the experimental values of G( — A) measured at various low radiation intensities and anthracene concentrations. From the comparison estimates of the reactivity constants are derived. With very high intensity radiation quantitative agreement is less satisfactory, due to the non-steady conditions prevailing in a pulsed beam. The results obtained are compared with previous work on anthracene + hexane and iodine + cyclo hexane mixtures, in which the effect of radiation intensity was not investigated. The results reported here are of interest to the study of reaction kinetics in irradiated organic systems.

scholarly journals Design, Synthesis, Spectral and Theoretical Studies of Some Picrates

2019 ◽  
Vol 32 (1) ◽  
pp. 174-182
Author(s):  
S. Amala ◽  
G. Rajarajan ◽  
E. Dhineshkumar ◽  
M. Arockia doss ◽  
V. Thanikachalam
Keyword(s):  
Geometrical Parameters ◽  
Slight Effect ◽  
Design Synthesis ◽  
1H And 13C Nmr ◽  
Visible Spectra ◽  
Ft Ir ◽  
Uv Visible ◽  
Small Change ◽  
Experimental Values ◽  
Good Agreement

The structures of newly synthesized compounds (1-3) viz. 3-ethyl-5-methyl-2,6-bis(4- chlorophenyl)piperidin-1-ium picrate (1), 3-ethyl-5-methyl-2,6-bis(4-methylphenyl)piperidin-1-ium picrate (2) and 3-ethyl-5-methyl-2,6-bis(3,4-dimethoxyphenyl)piperidin-1-ium picrate (3) were confirmed by elemental analysis, FT-IR, 1H and 13C NMR. The UV-visible spectra, fluoresence, emission properties of synthesized 1-3 in different solvents were studied. Compounds 1-3 solvatochromic displays a slight effect of the emission and absorption spectrum, indicating a small change in the dipole moment upon excitation of compounds 1-3. All the compounds were investigated by DFT. The theoretical geometrical parameters are in good agreement with experimental values.

scholarly journals Current Status and Developments of the Atomic Database on Rare-Earths at Mons University (DREAM)

Atoms ◽  
2020 ◽  
Vol 8 (2) ◽  
pp. 18 ◽  
Author(s):  
Pascal Quinet ◽  
Patrick Palmeri
Keyword(s):  
Rare Earths ◽  
Spectral Lines ◽  
Oscillator Strengths ◽  
Current Status ◽  
Time Resolved ◽  
Hartree Fock ◽  
Lanthanide Atoms ◽  
Experimental Values ◽  
Theoretical Results ◽  
Good Agreement

The main purpose of the Database on Rare Earths At Mons University (DREAM) is to provide the scientific community with updated spectroscopic parameters related to lanthanide atoms (Z = 57–71) in their lowest ionization stages. The radiative parameters (oscillator strengths and transitions probabilities) listed in the database have been obtained over the past 20 years by the Atomic Physics and Astrophysics group of Mons University, Belgium, thanks to a systematic and extensive use of the pseudo-relativistic Hartree-Fock (HFR) method modified for taking core-polarization and core-penetration effects into account. Most of these theoretical results have been validated by the good agreement obtained when comparing computed radiative lifetimes and accurate experimental values measured by the time-resolved laser-induced fluorescence technique. In the present paper, we report on the current status and developments of the database that gathers radiative parameters for more than 72,000 spectral lines in neutral, singly-, doubly-, and triply-ionized lanthanides.

Notizen: Quantum Mechanical Calculation of Collision Integrals for HD

1971 ◽  
Vol 26 (11) ◽  
pp. 1926-1928 ◽  
Author(s):  
W. E. Köhler
Keyword(s):  
Scattering Amplitude ◽  
Quantum Mechanical ◽  
Collision Term ◽  
Tensor Polarization ◽  
Collision Integrals ◽  
First Order ◽  
Relaxation Coefficient ◽  
Angular Momenta ◽  
Experimental Values ◽  
Good Agreement

The magnetic Senftleben-Beenakker effect of the viscosity is mainly determined by two collision integrals of the linearized quantum mechanical Waldmann-Snider collision term, viz. by the relaxation coefficient of the tensor polarization of the molecular rotational angular momenta and by the coefficient which couples the friction pressure tensor and the tensor polarization. Starting from a simple nonspherical potential for HD, the scattering amplitude is evaluated analytically in first order distorted wave Born approximation and the two collision integrals are calculated for room temperature. A fairly good agreement with experimental values is found.

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