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.
Background:Â Various fluids in the oral environment can affect the surface roughness of resin composites. This in vitro study was conducted to determine the influence of the mouth rinses on surface roughness of two methacrylate-based resin (nanofilled and packable composite) and siloraine-based resin composites.
Materials and methods: Disc-shaped specimens (12 mm in diameter and 2mm in height) were prepared from three types of composi
... Show MoreBackground: Denture cleansing was an important step that could prevent the spread of infection and improve a patient's health, the durability of the dentures, and the overall quality of life; therefore, it was necessary to choose a suitable cleanser that, in addition to being effective, did not have an unfavorable effect on the qualities of the denture base resin itself when used for an extended period. For this purpose, this study aimed to evaluate the effect of tea tree oil (TTO) on Candida albicans adhesion and the surface roughness property of poly(methyl methacrylate) denture material after immersion in TTO. Methods: A total of 55 heat-cured acrylic resin specimens were used for C. albicans adherence and surface roughness tests. The
... Show MoreOptical properties and surface morphology of pure and doped Polystyrene films with different divalent metals of Zn, Cu and Sn and one concentration percentage have been studied. Measurements of UV-Vis spectrophotometer and AFM spectroscopy were determined. The absorbance, transmittance and reflectance spectrums were used to study different optical parameters such as absorption coefficient, refractive index, extinction coefficient and energy gap in the wavelengths rang 200-800nm. These parameters have increased in the presence of the metals. The change in the calculated values of energy gaps with doping metals content has been investigated in terms of PS matrix structural modification. The value of opt
... Show MoreMixed ligand metal complexes of CrIII, FeIII,II, NiII and CuII have been synthesized using 5-chlorosalicylic acid (5-CSA) as a primary ligand and L-Valine (L-Val) as secondary ligand. The metal complexes have been characterized by elemental analysis, electrical conductance, magnetic susceptibility measurements and spectral studies. The electrical conductance studies of the complexes indicate their electrolytic nature. Magnetic susceptibility measurements revealed paramagnetic nature of the all complexes. Bonding of the metal ion through –OHand –COOgroups of bidentate to the 5-chlorosalicylic acid and through –NH2 and –COOgroups of bidentate to the L-valine by FT-IR studies . The agar diffusion method has been used to study the antib
... Show MoreMixed ligand metal complexes of CrIII, FeIII,II, NiII and CuII have been synthesized using 5-chlorosalicylic acid (5-CSA) as a primary ligand and L-Valine (L-Val) as secondary ligand. The metal complexes have been characterized by elemental analysis, electrical conductance, magnetic susceptibility measurements and spectral studies. The electrical conductance studies of the complexes indicate their electrolytic nature. Magnetic susceptibility measurements revealed paramagnetic nature of the all complexes. Bonding
In this work, the ligand was obtained from the reaction of diazonium salt of naphthyl amine with 1-amino-2-naphtol-4-sulfonic acid. The bidentate ligand type (NO) donar atoms was reacted with 1,10-phenanthroline and matel salt in a 1:1:1 mole ratio to give the complexes, using NaOH as a base. Physical-chemical teqnichas were used to characteriz the prepared compounds FT-IR,U.V-Vis, fluorescence and 1HNMR spectroscopy, atomic absorption , chloride content along with conductivity and melting point measurements .Finally, thermal analysis was used to confirm the presence of coordination H2O molecule in the complexes structure. According to memtioned characterization methods, the general formula proposed for CoII ZnII, CdII and Hg
... Show MoreThis research attempts to find the association between single nucleotide polymorphism (SNP) of IL2+166 gene (rs2069763) and type 2 diabetes mellitus (T2DM) in a sample of Iraqi patients. A total of 44 patients and 55 apparently healthy volunteers were genotyped for the SNP using polymerase chain reaction test. Three genotypes (GG, GT, and TT) corresponding to two alleles (G and T) were found to have SNP. Both study groups’ genotypes had a good agreement for the analysis of Hardy-Weinberg Equilibrium. The results revealed increased frequencies between the observed and expected GG and TT genotypes and IL2+166 SNP T allele in T2DM patients (40.9 vs. 40.0 %; OR = 1.04; 95% CI, 0.47 - 2.31), whereas the values in the control group were
... Show MoreThis research attempts to find the association between single nucleotide polymorphism (SNP) of IL2+166 gene (rs2069763) and type 2 diabetes mellitus (T2DM) in a sample of Iraqi patients. A total of 44 patients and 55 apparently healthy volunteers were genotyped for the SNP using polymerase chain reaction test. Three genotypes (GG, GT, and TT) corresponding to two alleles (G and T) were found to have SNP. Both study groups’ genotypes had a good agreement for the analysis of Hardy-Weinberg Equilibrium. The results revealed increased frequencies between the observed and expected GG and TT genotypes and IL2+166 SNP T allele in T2DM patients (40.9 vs. 40.0 %; OR = 1.04; 95% CI, 0.47 - 2.31)
... Show MoreThe search aims to clarify pollution to negative effects on environment and to an increasing in the dangerous polluted materials that discharged out these factories. To make active procedures in order to limit the environmental pollution.
The search problem came from an assumption which has the researched factory is suffering from the lack of applying the international specification ( ISO 14004 ). The research problem assimilated by these questions:
- What is the level or organization in thinking of environmental system according to ISO 14004 .
- What are the requirements used in researched factor
The research aims to form a clear theoretical philosophy and perceptions about strategic Entrepreneurship through the relationship between high Involvement management practices, the basis in creating that leadership and high-performance work systems as a support tool in achieving them according to the proposals (Hitt et al, 2011), in an attempt to generalize theoretical philosophy and put forward how to apply it within The Iraqi environment, and on this basis the problem of the current research was launched to bridge the knowledge gap between the previous proposals and the possibility of their application, aiming to identify the practices of high Involvement management and the possibility of high-performance work systems and thei
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