BCl3 is toxic gas and its detection is of great importance. Thus, here, B3LYP, M06-2X, and B97D density functionals are utilized for probing the effect of decorating Zn, Cd, and Au on the sensing performance of an AlP nano-sheet (AlPNS) in detecting the BCl3. We predict that the interaction of pure AlPNS with BCl3 is physisorption, and the sensing response (SR) of AlPNS is approximately 9.2. The adsorption energy of BCl3 changes from −4.1 to −18.8, −19.1, and −19.5 kcal/mol by decorating the Zn, Cd, and Au metals into the AlPNS surface, respectively. Also, the corresponding SR meaningfully rises to 40.4, 59.0, and 80.9, indicating that by increasing the atomic number of metals, the sensitivity of metal decorated AlPNS (metal@AlPNS) is increased. Therefore, we found that Au-decorating much more increases the sensitivity of AlPNS toward BCl3. As energy decomposing analysis reveals the electrostatic, also known as cation-lone pair interaction, is mostly the nature of the interaction between the BCl3 and metal@AlPNS.
Abstract: In this research, nanofibers have been prepared by using an electrospinning method. Three types of polymer (PVA, VC, PMMA) have been used with different concentration. The applied voltage and the gap length were changed. It was observed that VC is the best polymer than the other types of polymers.
In this research, nanofibers have been prepared by using an electrospinning method. Three types of polymer (PVA, VC, PMMA) have been used with different concentration. The applied voltage and the gap length were changed. It was observed that VC is the best polymer than the other types of polymers.
The great scientific progress has led to widespread Information as information accumulates in large databases is important in trying to revise and compile this vast amount of data and, where its purpose to extract hidden information or classified data under their relations with each other in order to take advantage of them for technical purposes.
And work with data mining (DM) is appropriate in this area because of the importance of research in the (K-Means) algorithm for clustering data in fact applied with effect can be observed in variables by changing the sample size (n) and the number of clusters (K)
... Show MoreIn this paper, the density of state (DOS) at Fe metal contact to Titanium dioxide semiconductor (TiO2) has been studied and investigated using quantum consideration approaches. The study and calculations of (DOS) depended on the orientation and driving energies. was a function of TiO2 and Fe materials' refractive index and dielectric constant. Attention has focused on the effect of on the characteristic of (DOS), which increased with the increasing of refractive index and dielectric constant of Fe metal and vice versa. The results of (DOS) and its relation with and values of system have been discussed. As for contact system is increased, (DOS) values increased at first, but the relation is disturbed later and transforms into an inve
... Show MoreNew complexes of the type [ML2(H2O)2] ,[FeL2(H2O)Cl] and [VOL2] were M=Co(II),Ni(II) and Cu(II) ,L=4-(2-methyl-4-oxoquinazoline-3(4H)-yl) benzoic acid were synthesized and characterized by element analysis, magnetic susceptibility ,molar conductance ,FT-IR and UV-visible. The studies indicate that the L acts as doubly monodentate bridge for metal ions and form mononuclear complexes. The complexes are found to be octahedral except V(IV) complex is square pyrimde shape . The structural geometries of compounds were also suggested in gas phase by theoretical treatments, using Hyper chem-6 program for the molecular mechanics and semi-empirical calculations, addition heat of formation(?Hf ?) and binding energy (?Eb)for the free ligan
... Show MoreThe Ligand 6,6--(1,2-benzenediazo) bis (3-aminobenzoicacid) derived from o-phenylenediamine and 3-aminobenzoicacid was synthesized. The prepared ligand was identified by Microelemental Analysis, 1HNMR, FT-IR and UV-Vis spectroscopic techniques. Treatment of the ligand with the following metal ions (CoII, NiII, CuII and ZnII ) in aqueous ethanol with a 1:1 M:L ratio and at optimum pH. Characterization of these compounds has been done on the basis of elemental analysis, electronic data, FT-IR and UV-Vis, as well as magnetic susceptibility and conductivity measurements. The nature of the complexes formed were studied following the mole ratio and continuous variation methods, Beer's law obeyed over a concentration range (1×10-4 - 3×10-4 M). H
... Show MoreRutting is mainly referring to pavement permanent deformation, it is a major problem for flexible pavement and it is a complicated process and highly observed along with many segments of asphalt pavement in Iraq. The occurrence of this defect is related to several variables such as elevated temperatures and high wheel loads. Studying effective methods to reduce rutting distress is of great significance for providing a safe and along-life road. The asphalt mixture used to be modified by adding different types of additives. The addition of additives typically excesses stiffness, improves temperature susceptibility, and reduces moisture sensitivity. For this work, steel fibres have been used for modifying asphalt mixture as they incorp
... Show MoreAccurate prediction of river water quality parameters is essential for environmental protection and sustainable agricultural resource management. This study presents a novel framework for estimating potential salinity in river water in arid and semi‐arid regions by integrating a kernel extreme learning machine (KELM) with a boosted salp swarm algorithm based on differential evolution (KELM‐BSSADE). A dataset of 336 samples, including bicarbonate, calcium, pH, total dissolved solids and sodium adsorption ratio, was collected from the Idenak station in Iran and was used for the modelling. Results demonstrated that KELM‐BSSADE outperformed models such as deep random vector funct