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.

This paper presents a computer simulation model of a thermally activated roof (TAR) to cool a room using cool water from a wet cooling tower. Modeling was achieved using a simplified 1-D resistance-capacitance thermal network (RC model) for an infinite slab. Heat transfer from the cooling pipe network was treated as 2-D heat flow. Only a limited number of nodes were required to obtain reliable results. The use of 6^th order RC-thermal model produced a set of ordinary differential equations that were solved using MATLAB - R2012a. The computer program was written to cover all possible initial conditions, material properties, TAR system geometry and hourly solar radiation. The cool water supply was considered time

The search involve the synthesis of some new 1,3-oxazepine and 1,3-diazepine derivatives were synthesized from Schiff base. The Schiff base (VIII) prepared from reaction of aldehyde (IV) derived from L-ascorbic acid with aromatic amine ([2-(4- nitrophenyl)-5-(4-aminophenyl)-1,3,4-oxadiazole] (VII). Oxazepine compounds (IX-XI) were synthesized from the cyclic condensation of Schiff base (VIII) with (maleic, phthalic and 3-nitrophthalic) anhydride, compounds (IX-XI) that were reacted with p-methoxyaniline to give diazepine derivatives (XII-XIV). The structures of the new synthesized compounds have been confirmed by physical properties and spectroscopy measurements such as FTIR, and some of them by 1 H-NMR, 13 CNMR, Mass, and evaluated

bstract The aim of this work covers the synthesis and characterization of the new tertra dentate ligand (H4L) containing (N and O) as donor set atoms kind (N2O2) where: H4L=Bis-1,2 (2,4- dihydroxybenzylediene phylinediamine . The preparation of ligand contains reaction 2, 4 - Dihydroxy benzaldehyde and o-phenylene diamine . Schiff base was reacted with some metal ions in the presence of methanol to give the complexes in the general formula [M (H2L)] where: MII = Co, Ni, Cu, Zn, Cd. All compounds were characterized by spectroscopic methods I.R , U.V.-Vis, metal content and molar conductivity measurements, showed that the complexes are non-electrolyte. The proposed geometry for all of the proposed complexes was a tetrahedral while Ni complex

ABSTRACT:

Objectives: The study aims to know the effectiveness of the educational program in the patient’s adherence to medication and diet and to know the relationship between the effectiveness of the education program and their demographic data related to the patient’s age, gender, marital status, education level, occupation, monthly income and residence.

Methodology: A quasi -experimental design study was performed on patient who attended to Gastroenterology and Hepatology Teaching Hospital, from March 2021 to September 2021. The non-probability sampling including 50 patients for case study and 30 patients for control group. The questionnaire consists of 3 parts, part one the socio

four coordinated complexes for divalent metal ions : Mn, Fe, Co, Ni, Cu and Cd have been synthesized using bidentate Schiff base ligand type (NN)formed by the condensation of o-phenylenediamine , p- methylbenzadehyde and furfural in methanol. The ligand was reacted with divalent metal chloride forming complexes of the types :[M(L)Cl2] where : MII=Mn, Fe, Ni, Cu, and Cd . These new compounds were characterized by elemental analysis, spectroscopic methods (FT-IR, U.V-Vis, 1HNMR (for ligand only and atomic absorption) , magnetic susceptibility, chloride content along with conductivity measurement. These studies revealed that the geometry for all complexes about central metal ion is tetrahedral.

Aim: To evaluate the cytotoxic activity of newly synthesized a series of novel HDAC inhibitors comprising sulfonamide as zinc binding group and Isatin derivatives as cap group joined by mono amide linker as required to act as HDAC inhibitors. Materials and Methods: The utilization of sulfonamide as zinc binding group joined by N-alkylation reaction with ethyl-bromo hexanoate as linker group that joined by amide reaction with Isatin derivatives as cap groups which known to possess antitumor activity in the designed of new histone deacetylase inhibitors and using the docking and MTT assay to evaluate the compounds. Results: Four compounds have been synthesized and characterized successfully by ART-FTIR, NMR and ESI-Ms. the compounds w

In this work, prepared new ligand namely 5-(2,4-dichloro-phenyl)-1,3,4-oxadiazole-2-(3H)-thion, was obtained from the 2,4-dichlorobenzoyl chloride with hydrazine, after that reaxtion with CS2/KOH in methanol.