Catalytic removal of the S-content from thiophene is a central step in efforts aiming to reduce the environmental burdens of transportation fuels. In this contribution, we investigate the hydrodesulfurization (HDS) mechanisms of thiophene (C4H4S) over γ-Mo2N catalyst by means of density functional theory (DFT) calculations. The thiophene molecule preferentially adsorbs in a flat mode over 3-fold fcc nitrogen hollow sites. The HDS mechanism may potentially proceed either unimolecularly (direct desulfurization) or via H-assisted reactions (hydrogenation). Due to a sizable activation barrier required for the first Csingle bondS bond scission of 54.6 kcal/mol, we predict that the direct desulfurization to contribute rather very insignificant

In this paper, we used two monomers, 3,3',4,4'-benzophenone tetracarboxylic dianhydride (BTDA) and m,m'-diaminobenzophenone (m, m’-DABP), to produce polyamide acid and then converted it to polyimide (PI). The effects of phosphoric acid (H₃PO₄) molarity (1, 2, and 3 M) on the structural, thermal, mechanical, and electrical characteristics of the polyimides/polyaniline (PI/PANI) nanocomposites were studied. Two sharp reflection peaks were developed by the addition of PANI to PI. When 3 M H₃PO₄ is added, the crystalline sharp peak loses some of its intensity. The complex formation of PI/PANI-H₃PO₄ was confi

Some esters were prepared from reaction of different molecular weight of PVA with some acid chloride (prepared by reaction of acid with thionyl chloride or phosphorous pentachloride)in the presence of pyridine. The thermal and reological properties were studied. The increasing Of bulky groups decreasing stability of the thermal and reological properties.

Background: Titanium implant is widely used in dentistry because of its extraordinary biocompatibility and mechanical properties. To increase bone–implant connection and provide early loading after placement, implant is stored in different storage medium and treated with UV light. Both of them are applicable methods to increase the bioactivity of titanium and overcome the biological aging. This study was designed to assess the effect of vacuum storage method and air storage with and without UV light treated of Cp Ti implant mechanically and histologically. Materials and methods: Titanium screws were acid etched and prepared in four different modes using different storage methods (air or vacuum and, with or without UV treatment. The implan

The main factors that make it possible to get the corrosion of reinforcing steel in concrete are chloride ions and the absorption of carbon dioxide from the environment, and each of them works with a mechanism which destroys the stable immunity of rebar in the concrete. In this work the effect of carbon dioxide content in the artificial concrete solution on the corrosion behavior of carbon steel reinforcing bar (CSRB) was studied, potentiostatically using CO₂ stream gas at 6 level of concentrations;  0.03 to 2.0  weight percent, and the effect of rising electrolyte temperature was also followed  in the range 20 to 50^ᴼ C. Tafel plots and cyclic polarization procedures were obeyed to investigate the c

This paper deals with calculate stresses in Knee-Ankle-Foot-Orthosis as a result of the effect vibration during gait cycle for patient wearing KAFO .Experimental part included measurement interface pressure between KAFO and leg due to action muscles and body weigh on Orthosis. also measurement acceleration result from motion of defected leg by accelerometer .Results of Experimental part used input in theoretical part so as to calculate stresses result from applying pressure and acceleration on KAFO by engineering analysis program ANSYS 14.Resultes show stresses values in upper KAFO greater than lower KAFO that is back to muscles more effective in thigh part lead to recoding pressure higher than pressure in shank part.

Background: Metal ions can be released from metallic orthodontic appliances due to corrosion in the oral cavity; prophylactic mouthwashes may have an effect on ion release from orthodontic wires. Materials and Methods: Thirty six orthodontic sets of half maxillary fixed appliance with 2 types of arch wires SS and NiTi(Morelli) were constructed and immersed in 2 types of mouthwashes; Claradone (non-fluoridated) and Silver Care (fluoridated) for 28 days at 37°C, then the released Ni and Cr ionswere measured using atomic absorption spectrophotometer and compared statistically. Results: Ni ion release was higher from NiTi wire group than SS wire group for both mouthwashes and also was higher for Silver Care group than for Claradone group.

Radial density distribution function of one particle D(r1) was calculated for main orbital of carbon atom and carbon like ions (N+ and B- ) by using the Partitioning technique .The results presented for K and L shells for the Carbon atom and negative ion of Boron and positive ion for nitrogen ion . We observed that as atomic number increases the probability of existence of electrons near the nucleus increases and the maximum of the location r1 decreases. In this research the Hartree-fock wavefunctions have been computed using Mathcad computer software .

Objective This study evaluated the effects of adding titanium oxide (TiO2) nanofillers on the tear strength, tensile strength, elongation percentage, and hardness of room-temperature-vulcanized (RTV) VST50F and high-temperature-vulcanized (HTV) Cosmesil M511 maxillofacial silicone elastomers. Methods Two types of maxillofacial elastomers, VST50F RTV and Cosmesil M511 HTV, were used. Nano-TiO2 powder was applied as a nanofiller. A total of 120 specimens were fabricated, 60 each of VST50F and Cosmesil M511. The specimens of each type of elastomer were divided into three equal groups on which tests were conducted for tear strength, tensile strength, and hardness i.e., 20 specimens were used for each test. Each group of 20 specimens was further