Eight electronic properties; HUMO, LUMO, HOMO-LUMO energy gap, dipole moment point-charge, dipole moment hybrid, molecular weight, heat of formation and zero-point energy of 60 normal and branched alkanes were examined using topology molecular indices. All the electronic properties were calculated using semi-empirical self-consistent molecular orbital theory. The relationship of electronic calculation properties with seven models of topology indices based on degree and/or distance were obtained in terms of their correlation, regression and principal component analysis. Most of the properties were well-modelled (r2 > 0.82) by topology molecular indices except the dipole moment point-charge and hybrid. The PCA resulted in 7 properties and 60 structures of alkanes that produced two principal components with eigenvalues of greater than 1. The first principal component explained 60.388%, while the second principal component explained 26.457%, bringing a cumulative value of 86.845% to the data variation.
The main focus of this article is to introduce the notion of rough pentapartitioned neutrosophic set and rough pentapartitioned neutrosophic topology by using rough pentapartitioned neutrosophic lower approximation, rough pentapartitioned neutrosophic upper approximation, and rough pentapartitioned neutrosophic boundary region. Then, we provide some basic properties, namely operations on rough pentapartitioned neutrosophic set and rough pentapartitioned neutrosophic topology. By defining rough pentapartitioned neutrosophic set and topology, we formulate some results in the form of theorems, propositions, etc. Further, we give some examples to justify the definitions introduced in this article.
The study investigates the relationship between the volatility of the Iraqi Stock Exchange Index (ISX), and the volatility of global oil prices benchmarks, Brent and West Intermediate Texas (WTI), in additional to the Iraqi Oil, Basra Crude Light (BSL) which represents the most exported Iraqi oil and the major influential factor on the Iraqi governmental revenues. Using monthly data covering the period: 1/2005-12/1205, econometrical and technical tools represented by Co-incretion, Vector Error Correction Model – VECM, Granger Causality, and Bollinger band were employed in order to explore the relationship between the variables.
The econometric analysis revealed the impact of the oil prices volatility on
... Show MoreIn this study lattice parameters, band structure, and optical characteristics of pure and V-doped ZnO are examined by employing (USP) and (GGA) with the assistance of First-principles calculation (FPC) derived from (DFT). The measurements are performed in the supercell geometry that were optimized. GGA+U, the geometrical structures of all models, are utilized to compute the amount of energy after optimizing all parameters in the models. The volume of the doped system grows as the content of the dopant V is increased. Pure and V-doped ZnO are investigated for band structure and energy bandgaps using the Monkhorst–Pack scheme's k-point sampling techniques in the Brillouin zone (G-A-H-K-G-M-L-H). In the presence of high V content, the ban
... Show MoreThe purpose of this study is to deal with dust and interstellar molecular and atomic gas owing to obtaining a proportion of cold gas to dust and to understand the characteristics of the molecular gas in extragalactic data selected from the Herschel SPIRE/ FTS archive. The physical properties of a sample of 65 extragalactic spectra characterized by the activity of star formation were discussed in this work. Statistical analyses, using STATISTICA program, were made for the content of cold gas (MHI, MH2), dust mass (Mdust), cold temperature of dust (Td) and luminosities in Far-infrared to CO line radiations, while coefficients of partial correlation within those characteristics were established. The results
... Show MoreThe electronic properties and Hall effect of thin amorphous Si1-xGex:H films of thickness (350 nm) have been studied such as dc conductivity, activation energy, Hall coefficient under magnetic field (0.257 Tesla) for measuring carrier density of electrons and holes and Hall mobility as a function of germanium content (x = 0–1), deposition temperature (303-503) K and dopant concentration for Al and As in the range (0-3.5)%. The composition of the alloys and films were determined by using energy dispersive spectroscopy (EDS) and X-ray photoelectron spectroscopy (XPS).
This study showed that dc conductivity of a-Si1-xGex:H thin films is found to increase with increasing Ge content and dopant concentration, whereas conductivity activati
This study focused on the improvement of the quality of gasoline and enhancing its octane number by the reduction of n-paraffins using zeolite 5A. This study was made using batch and continuous mode. The parameters which affected the n-paraffin removal efficiency for each mode were studied. Temperature (30 and 40 ˚C) and mixing time up to 120 min for different amounts of zeolite ranging (10-60 g) were investigated in a batch mode. A maximum removal efficiency of 64% was obtained using 60 g of zeolite at 30 ˚C after a mixing time 120 min. The effect of feed flow rate (0.3-0.8 l/hr) and bed height (10-20 cm) were also studied in a continuous mode. The equilibrium isotherm study was made using different amounts of zeolite (2-20 g) and the
... Show MoreDFT (3-21G, 6-31G and 6-311G/ B3LYP) and Semi-empirical PM3 methods were applied for calculating the vibration frequencies and absorption intensities for normal coordinates (3N-6) of the Tri-rings layer (6,0) Zigzag single wall carbon nanotube (SWCNT) at their equilibrium geometries which was found to have D6h symmetry point group with C-C bond alternation in all tube rings.as well as mono ring layer. Assignments of the modes of vibration were done depending on the pictures of their modes applying by Gaussian 03 program. The whole relations for the vibration modes were also done including (CH stretching, CC stretching, deformation in plane of the molecule (δCH, δring and δCCC), deformation out of plane of the molecule (CH and
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