Increasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo2N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (–45.3 kcal/mol). Over a nitrogen hollow site adsorption site, initial HDN steps proceed by the stepwise hydrogenation of pyridine into piperidine followed by the Langmuir–Hinshelwood mechanism. The obtained findings are the first to theoretically model the hydrogenation pathways of pyridine to form piperidine and then the hydrogenolysis of piperidine producing C5H12 and NH3 over metal nitride. These paved the way for further investigations to better understanding such an important nitrogen removal reactions.
The Karolinka earth-fill dam was constructed between 1977 and 1984 on the Stanovnice river above the town of Karolinka in the region of Vsetínsko in Czech Republic. Because of leakage on the downstream dam face due to technological indiscipline when filling dam layers during the dam construction stage, there were some steps to improve state dam safety. The final rehabilitation is to construct the diaphragm walls from self-hardening cement-bentonite suspension along the length of the dam. In addition to connecting the gallery and abutment (2 × 25 m long) by using jet piles. The article presents numerical modeling of safety factor evaluation associated with the state of the dam body and foundation; before, and after seal
... Show MoreIn this paper, we study and investigate the quark anti-quark interaction mechanism through the annihilation process. The production of photons in association with interaction quark and gluon in the annihilation process. We investigate the effect of critical temperature, strength coupling and photons energy in terms of the quantum chromodynamics model theory framework. We find that the use of large critical temperature Tc =134 allows us to dramatically increase the strength coupling of quarks interaction. Its sensitivity to decreasing in photons rate with respect to strength coupling estimates. We also discuss the effect of photons energy on the rate of the photon , such as energies in range (1.5 to 5 GeV).The photons rate increases
... Show MorePoly aniline-formaldehyde/chitosan composite (PAFC) was prepared by the in situ polymerization method. It was characterized by FTIR spectroscopy in addition to SEM, EDS and TGA techniques. The adsorption kinetics of malachite green dye (MG) on (PAFC) were studied for various initial concentrations (20, 30 and 40) mg/L at three temperatures (308, 313 and 318) K. The influence factors of adsorption; adsorbent dose, contact time, initial concentration and temperature were investigated. The kinetic studies confirmed that adsorption of MG obeyed the pseudo-second-order model and the adsorption can be controlled through external mass transfer followed by intraparticle diffusion mass transfer. A study of th
In this work semi–empirical method (PM3) calculations are carried out by (MOPAC) computational packages have been employed to calculate the molecular orbital's energies for some organic pollutants. The long– chain quaternary ammonium cations called Iraqi Clays (Bentonite – modified) are used to remove these organic pollutants from water, by adding a small cationic surfactant so as to result in floes which are agglomerates of organobentonite to remove organic pollutants. This calculation which suggests the best surface active material, can be used to modify the adsorption efficiency of aniline , phenol, phenol deriviatives, Tri methyl glycine, ester and pecticides , on Iraqi Clay (bentonite) by comparing the theoretical results w
... Show MoreBackground: Apicoectomy and retrograde filling is indicated when conventional endodontic treatment is impossible or failed to achieve apical seal. The aim of this study was to evaluate the effect of ER: YAG laser on apical microleakage. Materials and Methods: Sixty extracted single-rooted teeth were used in this study. The roots were divided into six groups. Group 1: apicoectomy by fissure bur, and apical cavities prepared by round bur, then cavities were filled with MTA. Group 2: the roots preparations and fillings were the same as group 1, then the apical areas were treated by Er:YAG Laser. Group 3: apicoectomy by fissure bur, and apical cavities prepared by ultrasound retrotip and cavities were filled with MTA. Group 4: the roots prepara
... Show MoreThe anatomical features of leaves and stems of seven species belonging to five genera of the Papaveraceae family were studied, including: Fumaria bracteosa Pomel, 1875; Glaucium grandiflorum Boissier & A. Huet,1856; Hypecoum pendulum Linnaeus, 1753; Papaver fugax Poiret,1804; Papaver macrostomum Boissier & A. Huet, 1867; Papaver rhoeas Linnaeus, 1753 and Roemeria refracta de Candolle,1821. The results showed that the anticlinal cell walls of the adaxial surface were more thickened in P. fugax, H. pendulum, P. macrostomum and R.refracta, while it was thin in P. rhoeas. The cur
... Show MorePVA, Starch/PVA, and Starch/PVA/sugar samples of different
concentrations (10, 20, 30 and 40 % wt/wt) were prepared by casting
method. DSC analysis was carried; the results showed only one glass
transition temperature (Tg) for the samples involved, which suggest
that starch/PVA and starch/PVA/sugar blends are miscible. The
miscibility is attributed to the hydrogen bonds between PVA and
starch. This is in a good agreement with (FTIR) results. Tg and Tm
decrease with starch and sugar content compared with that for
(PVA). Systematic decrease in ultimate strength, due to starch and
sugar ratio increase, is attributed to (PVA), which has more hydroxyl
groups that made its ultimate strength higher than that for
This research delts with study seven species of seeds and wild varieties wild belonging to the genus Medicago L., these species are: M. constricta Dur., M. coronata (L.) Bartal., M. intertexta (L.) Mill., M. intertexta.var. ciliaris (L.) Hyen., M. laciniata (L.) Mill., M. lupulina L., M. minima (L.) Bartal. and M. sativa L., the research involved characteristics of shapes, dimensions, colors and the nature of the surface ornamentation of seeds and also the hilum site. the seeds forms ranged between crescent, reniform and ovate, in addition there was a clear difference in seeds dimensions in height and width, while, the color has been vary between light brown to brown and dark brown. The nature of the surface ornamentation was smooth, retic
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