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 b

The aim of this work is to evaluate some mechanical and physical
properties (i.e. the impact strength, hardness, flexural strength,
thermal conductivity and diffusion coefficient) of
(epoxy/polyurethane) blend reinforced with nano silica powder (2%
wt.). Hand lay-up technique was used to manufacture the composite
and a magnetic stirrer for blending the components. Results showed
that water had affected the bending flexural strength and hardness,
while impact strength increased and thermal conductivity decreased.
In addition to the above mentioned tests, the diffusion coefficient
was calculated using Fick’s 2nd law.

The electronic characteristics, including the density of state and bond length, in addition to the spectroscopic properties such as IR spectrum and Raman scattering, as a function of the frequency of Sn₁₀O₁₆, C₂₄O_6, and hybrid junction (Sn₁₀O₁₆/C₂₄O₆) were studied. The methodology uses DFT for all electron levels with the hybrid function B3-LYP (Becke level, 3-parameters, Lee–Yang-Parr), with 6-311G (p,d)  basis set, and Stuttgart/Dresden (SDD) basis set, using Gaussian 09 theoretical calculations. The geometrical structures were calculated by Gaussian view 05 as a supplementary program. The band gap was calculated and compared to the measured valu

This article includes designed and synthesized for bent-shaped liquid crystal molecules starting from 5,5-diethylpyrimidine-2,4,6(1H,3H,5H)-trione and two moles of chloroacetylchloride in N, N-dimethyl formamide (DMF) and triethylamine (TEA) to product compound [I] ,then reacted the later compound with two moles of 4-hydroxybenzonitrile to yield nitrile compound [II]. Likewise, reaction 5,5-diethylpyrimidine-2,4,6(1H,3H,5H)-trione and two moles of ethylchloroacetate with fused sodium acetate in ethanol to create an ester compound [III], and then the later compound was reacted with two moles of hydrazine hydrate in ethanol to obtained hydrazide acid compound [IV]. After that, the compound [IV] reacted with two moles of ethyl acetoacetate in

Quantum dots (QDs) of zinc sulfide (ZnS) was prepared by chemical reaction with different potential of hydrogen (pH) and used to fabricate organic quantum dot hybrid junction device. The optical properties of QDs were characterized by ultraviolet-visible (UV-Vis.) and photoluminescence (PL) spectrometer. The results show that the prepared QDs were nanocrystalline with defects formation. The energy gap (E_g)calculated from PL were 3.64, 3.53 and 3.35 eV for pH=8, 10 and 12 respectively. This decreasing of energy gaps is results of the effect the pH solution increases, which in turn leads to the shifted of the PL spectrum toward red shifted, which makes the energy bands at surface states are shallow ban

Background: The mechanical and physical properties of Polymethyl methacrylate (PMMA) don’tfulfill the entire ideal requirements of denture base materials. The purpose of this study was to produce new modified polymer nanocomposite (PMMA /ZrO2-TiO2) andassess itsimpact strength, transverse strength and thermal conductivity in comparison to the conventionalheat polymerized acrylic resin. Materials and Methods: Both ZrO2 and TiO2nano fillers were silanized with TMSPM (trimethoxysilyl propyl methacrylate) silane coupling agent before beingdispersed by ultrasonication with the methylmethacrylate (monomer) and mixed with the polymer by means of 2% by weight in (1:1) ratio, 60 specimens were constructed by conventional water bath processing

In this work was prepared three different types of modified screen printed carbon electrode (SPCEs) with drops casted method, the used carbone nanomaterials were the MWCNT, functionalized –MWCNT (f-MWCNT) and After several experiments were made to find an appropriate ratio to make good GOT/f-MWCNT nanocomposite, and found the suspension mixture (1:1) from GOT/f-MWCNT (f-MWCNT-GOT). The electrical and physical properties were performed with cyclic voltammeter technique, and studied the maximum current response, the effective surface area, effect of the pH value and the determination of active surface area for MWCNT-SPCE , f-MWCNT-SPCE and f-MWCNT-GOT/SPCE as (0.04 cm2), (0.119 cm2) and (0.115 cm2) respectively, the surface coverage concent

          Various assays are used to determine the toxic effects of drugs at cellular levels in vitro.  One of these methods is the dye exclusion assay, which measures membrane integrity in the presence of Trypan blue. Trypan blue the dye which was used in this study to investigate cytotoxic effect of a new Cis –dichloroplatinum (II) complex [(Qu)₂PtCl₂] on the viability of polymorphonuclear cells (PMNs). Three concentrations of platinum complex were prepared (70, 35and 17.5 µg/ ml) and the results revealed that the percentage of cell viability decreased as the platinum complex concentration increased in comparison with control.

Electronic properties such as density of state, energy gap, HOMO (the highest occupied molecular orbital) level, LUMO (the lowest unoccupied molecular orbital) level and density of bonds, as well as spectroscopic properties like infrared (IR), Raman scattering, force constant, and reduced masses for coronene C₂₄, reduced graphene oxide (rGO) C₂₄O₅and interaction between C₂₄O₅and NO₂gas molecules were investigated. Density functional theory (DFT) with the exchange hybrid function B3LYP with 6-311G** basis sets through the Gaussian 09 W software program was used to do these calculations. Gaussian view 05 was em

In this study, an easy, low-cost, green, and environmentally
friendlier reagents have been used to prepare CdS QDs, in chemical
reaction method by mixed different ratio of CdO and sulfur in
paraffin liquid as solvent and oleic acid as the reacting media in
different concentration to get the optimum condition of the reaction
to formation CdS QDs. The results give an indication that the
behavior is at small concentration of 4ml of the oleic acid is best
concentration which give CdS QDs of small about to 9.23 nm with
nano fiber configuration.