Density functional theory (DFT) with B3LYP level and 6-311G[Formula: see text] basis sets for light atoms like N and O and SDD basis sets for heavy atoms like Sn is used to examine the interaction of tin dioxide nanocrystals with nitrogen dioxide as a function of temperature from 273[Formula: see text]K to 373[Formula: see text]K through a Gaussian 09W software program. Gibbs free energy, enthalpy, and entropy of activation and reaction are calculated. The situation of transition of SnO₂ clusters toward nitrogen dioxide is investigated. According to the findings, the activation energy of SnO₂ clusters with nitrogen dioxide increases as the temperature rises (in negative value). Gauss view 0

This contribution reports a comprehensive investigation into the structural, electronic and thermal properties of bulk and surface terbium dioxide (TbO2); a material that enjoys wide spectra of catalytic and optical applications. Our calculated lattice dimension of 5.36 Å agrees well with the corresponding experimental value at 5.22 Å. Density of states configuration of the bulk structure exhibits a semiconducting nature. Thermo-mechanical properties of bulk TbO2 were obtained based on the quasi-harmonic approximation formalism. Heat capacities, thermal expansions and bulk modulus of the bulk TbO2 were obtained under a wide range of temperatures and pressures. The dependency of these properties on operational pressure is very evident. Cle

     The nuclear shell model was used to investigate the bulk properties of lithium isotopes (6,7,8,9,11Li), i.e., the ground state density distributions and C0 and C2 components of charge form factors. The theoretical treatment was based on supposing that the Harmonic-oscillator (HO) potential governs the core nucleons while the valence nucleon(s) move through Hulthen potential. Such assumptions were applied for both stable and exotic lithium isotopes. The HO size parameters (  and ), the core radii ( ) and the attenuation parameters (  and ) were fixed to recreate the available empirical size radii for lithium isotopes under study.

    The environmental contamination by the polycyclic aromatic hydrocarbons (PAHs) and heavy metals (Pb, Cu, Ni, Cr, and Cd) concentrations in the leaves of plant Eucalyptus camaldulensis were determined at the city of Kirkuk in 15 selected locations using GPS. The pickings up of samples were carried out in two periods October 2010 and March 2011. Compared with results of other studies, the concentration levels of determined heavy metals show values within these studies results. The average total concentration of polycyclic aromatic hydrocarbons (PAHs) in the leaves of Plant Eucalyptus camaldulensis indicated 37.1 ppb in October, while in March 165.2 ppb.

    The mode

Background: Dental caries and periodontal disease are the most common and widely spread diseases affecting humans at different ages. Aim of this study is the assessment of prevalence and severity of dental caries, gingivitis, oral hygiene and enamel anomalies in relation to gender and residency among 15 years old students in Maysan governorate –Iraq. Materials and methods: The total sample composed of 750 students (400 males and 350 females, 450 urban and 300 rural) selected randomly from different high schools in the Governorate. Diagnoses and recording dental caries was according to the criteria of WHO (1987), Plaque index of Silness and Loe (1964) was used for plaque assessment, Ramfjord index (1959) was applied for the assessment

With a goal to identify, and ultimately removing from the oil fraction, the carcinogenic components, an oil fraction oil has been analyzed into a main three hydrocarbon groups, paraffins, aromatics, and polycyclic saturates. A multi-stage adsorption apparatus has been used. Four units of 300 g alumina each seems to be sufficient for removing the polynuclear aromatics from 75 g of an oil fraction boiling between 365-375 °C from Qurna crude oil. The usefulness of the ternary diagram for analyzing the oil fraction to the three hydrocarbons groups has been studied and verified. An experimentally based linear relationship of density and refractive index was established to enable of identifying the composition of an oil fraction using th