In the present work, a density functional theory (DFT) calculation to simulate reduced graphene oxide (rGO) hybrid with zinc oxide (ZnO) nanoparticle's sensitivity to NO2 gas is performed. In comparison with the experiment, DFT calculations give acceptable results to available bond lengths, lattice parameters, X-ray photoelectron spectroscopy (XPS), energy gaps, Gibbs free energy, enthalpy, entropy, etc. to ZnO, rGO, and ZnO/rGO hybrid. ZnO and rGO show n-type and p-type semiconductor behavior, respectively. The formed p-n heterojunction between rGO and ZnO is of the staggering gap type. Results show that rGO increases the sensitivity of ZnO to NO2 gas as they form a hybrid. ZnO/rGO hybrid has a higher number of vacancies that can be used to attract oxygen atoms from NO2 and change the resistivity of the hybrid. The combined reduction of oxygen from NO2 and NO can give a very high value of the Gibbs free energy of reaction that explains the ppb level sensitivity of the ZnO/rGO hybrid. The dissociation of NO2 in the air reduces the sensitivity of the ZnO/rGO hybrid at temperatures higher than 300 ̊C.
The reaction paths of the C-C and C-H bond cleavage in the anthracene and phenanthrene aromatic molecules are studied by applying the ab-initio DFT method. It is found that the C-C bond cleavage proceeds via a singlet aromatic transition state, compelled through a disrotatoric ring opening reaction. A suprafacial H atom shift follows the transition state, leading to the formation of a methylene -CH2 and an acetylenic or allenic moiety. The calculated activation energies for anthracene range from 158.81-208.90 kcal/mol and the reaction energies from 96.106-156.976 kcal/mol. For phenanthrene, the energy values are 157.39-202.34 kcal/mol and 62.639-182.423 kcal/mol, respectively. For the C-H cleavage reactions, the calculated reaction energies
... Show MoreThe heavy metals Cd, Cu, Fe, pb, and Zn were determined in dissolved and particulate phases of the water,in addition to exchangeable and residual phases of the sediment and in the selected organs of the fish Cyprinus carpio collected from the Euphrates River near Al-Nassiriya city center south of Iraq during the summer period / 2009 .Also sediment texture and total organic carbon(TOC) were measured. Analysis emploing a flam Atomic Absorption Spectrophotometers . The mean regional concentrations of the heavy metals in dissolved (µg/l) and particulate phases (µg/gm) dry weight were Cd (0.15,16.13) ,Cu (0.59,24.48) ,Fe (726,909.4) ,Pb (0.20, 49.95) and Zn (2.5,35.62) respectively,and those for exchangeable and residual phases of the
... Show MoreNovel derivatives of 1-(´1, ´3, ´4, ´6-tetra benzoyl-β-D-fructofuranosyl)-1H- benzotriazole and 1-(´1, ´3, ´4, ´6-tetra benzoyl-β-D-fructofuranosyl)-1H- benzotriazole carrying Schiff bases moiety were synthesised and fully characterised. The protection of D- fructose using benzoyl chloride was synthesized, followed by nucleophilic addition/elimination between benzotria- zole and chloroacetyl chloride to give 1-(1- chloroacetyl)- 1H-benzotriazole. The next step was condensation reaction of protected fructose and 1-(1-chloroacetyl)-1H- benzotriazole producing a new nucleoside analogue. The novel nucleoside analogues underwent a second conden- sation reaction with different aromatic and aliphatic amines to provide new Schiff b
... Show MoreThe aim of this study is to construct a Mathematical model connecting the variation between the ambient temperatures and the level of consumption of kerosene in Iraq during the period (1985-1995), and use it to predict the level of this consumption during the years (2005-2015) based on the estimation of the ambient temperatures.
Background: Ostеoporosis is a systеmic disеasе of thе bonе that is charactеrizеd by rеducеd bonе mass, which lеads to incrеasеd bonе fragility and fracturеparticularly in postmеnopausal womеn.Thе aims of study was toеvaluatе thе rеlationship bеtwееn mandibular radiomorphomеtric indicеs obtainеd on digital panoramic radiographswith thе bonе minеral dеnsitiеs of thе lumbar spinееvaluatеd using dual-еnеrgy X-ray absorptiomеtry (DXA) scan, in a population of ostеoporotic and non-ostеoporotic fеmalеs. Matеrials and mеthods: In panoramic imagеs obtainеd from 60 fеmalе individuals dividеd еq
... Show MoreThe present paper aims at finding out the Variance Ratio of Trips Set Out by Scholars of Both Marrouzzeen and Baihaq .The researcher has come up with conclusion including certain findings ,one of which is that the trip is considered an essential base with high effectiveness since the old times and has been evolved .This means that the trip has been the main source of knowledge and sciences from the scholars directly .This had driven the scholars of both Baihaq and Marrouz cities .It has been noticed , though this paper, that the number of the Marrouz scholars who visited was less than those of Baihaq . The researcher has focused on their meetings or conferences and investigated what has been going on in such meetin
... Show MoreThe present paper aims at finding out the Variance Ratio of Trips Set Out by Scholars of Both Marrouzzeen and Baihaq .The researcher has come up with conclusion including certain findings ,one of which is that the trip is considered an essential base with high effectiveness since the old times and has been evolved .This means that the trip has been the main source of knowledge and sciences from the scholars directly .This had driven the scholars of both Baihaq and Marrouz cities .It has been noticed , though this paper, that the number of the Marrouz scholars who visited was less than those of Baihaq . The researcher has focused on their meetings or conferences and investigated what has been going on in suc
... Show More1-[4-(2-Hydroxy-4, 6-dimethyl-phenylazo)-phenol]-ethanone (HL1) and 2-(4-methoxy-phenylazo)-3, 5- dimethyl-phenol (HL2) were produced by combination the diazonium salts of amines with 3, 5- dimethylphenol. The geometry of azo compounds was resolved on the basis of (C.H.N) analyses, 1H and 13CNMR, FT-IR and UV-Vis spectroscopic mechanisms. Complexes of La (III) and Rh (III) have been performed and depicted. The formation of complexes has been identified by using elemental analysis, FTIR and UV-Vis spectroscopic process as well, conductivity molar quantifications. Nature of complexes produced have been studied obeyed mole ratio and continuous alteration ways, Beer's law followed through a concentration scope (1×10-4 - 3×10-4 M). High molar
... Show MoreThis study is dedicated to one of the most difficult topics in Russian - this is the science of idioms. A feature of the Russian speech application in recent decades has been the effective change in the lexical composition of the Russian language. This article illustrates the semantic, grammatical and stylistic structural characteristics of the linguistic units that appeared in Russian at the end of the 20th century - the beginning of the twenty-first century. This work defines these terms : terminology, linguistic unity, and terms that are used as synonyms. In this research , we will adhere to the conciliatory view of the problem and include not only the terminology in the language units, but also the terminological compositions, saying
... Show MoreThis study deals with a prominent critical term - poetics - in critical studies as an area related to uncovering the laws of creative and aesthetic discourses (Preaching)، and the various functions that accompany it in literary texts. So، the study employs the pioneers' works of this theory specially the eastern theorists in making a parallel comparing study of the text book of " the Magic and Poetry” by Al-Lisan Al-Din bin Al-Khatib (776 AH). It displays the utility of the concept of poetics in the referred book pointing to the illumination of various functions that، in turn، reflected the