This study develops a systematic density functional theory alongside on-site Coulomb interaction correction (DFT + U) and ab initio atomistic thermodynamics approachs for ternary (or mixed transitional metal oxides), expressed in three reservoirs. As a case study, among notable multiple metal oxides, synthesized CoCu2O3 exhibits favourable properties towards applications in solar, thermal and catalytic processes. This progressive contribution applies DFT + U and atomistic thermodynamic approaches to examine the structure and relative stability of CoCu2O3 surfaces. Twenty-five surfaces along the [001], [010], [100], [011], [101], [110] and [111] low-Miller-indices, with varying surface-termination configurations were selected in this study. The results portray satisfactory geometrical parameters for bulk CoCu2O3, and a band gap of 1.25 e V. Furthermore, we clarified the stoichiometrically balanced inverted (010)CoCuO, and the non-stoichiometric (001)CuOCu, (001)CoOCo, (110)OCoO and (110)CoOCu surface terminations as the most stable configurations, out of which, the (001)CuOCu shows the optimum stability in ambient conditions. The systematic approach applied in this study should prove instrumental for the analysis of other 3-element multicomponent systems. To the best of our knowledge, the present study is the first to report DFT + U analysis to any 3-multicompnent systems with two of them requires inclusion of U treatment (i.e., f- and d- orbitals) in the electronic structure calculations.
The aim of the research was to investigate the use of non-parametric tests in the analysis of the questionnaire and how to choose the appropriate test for testing the hypothesis of the study of crime motives in Khartoum State. The data were collected through the primary sources by designing a questionnaire and distributed to a sample of inmates in Khartoum state; the data were analysis by SPSS program using the analytical statistical method through using some of the suitable non-parametric tests for each case. The most important results of the research were: there was significant relationship between the type of crime and the age group therefore, we found that the age group (20-29) was the most frequent crime particularly, the fi
... Show MoreIn this research a bilateral tin oxide (SnO2) thin films was prepared by Sol-
Gel method, flow coating technique which is considered a simple and cheap
technique. The horizontal sample preparation with and without the use of
installed, and also with installed to vertical sample. Results of optical
spectroscopy that the biggest values of the transmittance T was for horizontal
films with an installed, as for the absorbance A was the biggest values of the
vertical sample. For the reflectivity R was value in the horizontal films with
installed, less than a horizontal films without Sticky as well as for films
vertical. The results of the energy gap Eg for that direct allowed and forbidden
transitions and for the ind
Bedsore (pressure ulcers)is a major nurse-careoutcome. There are many influences that can contribute to the progress of pressure ulcers, but the final common pathway to ulceration is tissue ischemia. This study aimed to detect some etiological factors that predispose to bedsore. The study was conducted on patients attending intensive care departments. Out of 82 inpatients who suffered from pressure ulcer, 54were males and 28were females. Specimens were collected during the period of September, 2019 –February, 2020 from different Hospitals (Alkadhimiya Teaching Hospital, General Hospital of AlshaheedAl-Sadr, and Medical City/ Ghazi Al-Hariri hospital) in Baghdad, Iraq. Simultaneously, other 20 specimens were collected as control fromin
... Show MoreTwo new ligands Na2[ H3B (BDIA)].0.05H2O (L1)(BDIA = 1-Boranyl-2,3-
Dihydro-1H-Indol-3-yl)]Acetic Acid and Na3[H2B(BDIA)2].0.3H2O.0.3CH3Ph (L2)
were synthesized by reaction of NaBH4 with indole -3- acetic acid (IAA) . The
coordination properties of ligands were studied with Co(II) , Ni(II) , Cu(II) and
Pt(IV) ions. Characterization and structural aspects of the prepared compounds were
elucidated by 1HNMR, FTIR electronic spectra, magnetic susceptibility, elemental
and metal analysis, thermal analysis (TG & DTG) and conductivity measurements.
The obtained data for metal complexes suggested square planar geometry for
copper complexes, octahedral geometry for nickel and platinium complexes and
tetrahedral geom
This paper is concerned with introducing and studying the o-space by using out degree system (resp. i-space by using in degree system) which are the core concept in this paper. In addition, the m-lower approximations, the m-upper approximations and ospace and i-space. Furthermore, we introduce near supraopen (near supraclosed) d. g.'s. Finally, the supra-lower approximation, supraupper approximation, supra-accuracy are defined and some of its properties are investigated.
The aim of this study was to compare the effect of conventional implant site preparation technique and a combination of conventional/piezosurgery preparation on implant stability measured at different time intervals, insertion torque, and preparation time. A randomized controlled study was designed, it included 26 patients who received 54 dental implants randomly assigned to 2 groups; in the control group, implants were installed after conventional preparation with drills whereas the study group received implants after mixed conventional/piezosurgery preparation. The outcome variables included: implant stability measured immediately after implant insertion, at 8 weeks and 16 weeks postoperatively, insertion torque and preparation time. All
... Show MoreBackground :Evening preparation for colonoscopy is often unsatisfactory and inconvenient. This study was performed to compare the efficacy of bowel preparation at two different timings: night before and morning of endoscopy and to compare the cecal intubation rate and disturbance of sleep hours between these two groups.
Methods: In this prospective randomized endoscopist- blinded trial, 150 patients were enrolled between March 2010 and August 2011. Patients aged between 18 to 80 years needing colonoscopy were included. Patients with prior bowel surgery, suspected bowel obstruction or those who didn't completely fulfill the preparation instructions were excluded. Patients received polyethyelen glycol electrolyte preparation in a mornin