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 insignificantly in the HDS mechanism. Transfer of adsorbed hydrogen atoms on the γ-Mo2N surface to the thiophene ring substantially reduces activation barrier required in the Csingle bondS bond scission to only 24.1 kcal/mol in a process that affords an adsorbed C4H6* species and an S atom. Further hydrogenation of the unsaturated C4H6* produces 2-butene. Kinetics and thermodynamics attributes dictate the occurrence of partial rather than full hydrogenation of C4H6*. Calculated rate constants for all individual steps could be utilized to construct a robust kinetic model for the overall HDS process. Estimated conversion values of thiophene predict 50–70% consumption of thiophene at 700 K and low values of gas hourly space velocities. Reaction routes and kinetic parameters provided herein are useful to design stand-alone γ-Mo2N-based catalysts for applications entailing partial hydrogenation and hydrodesulfurization of severely contaminated S-fuels.
This paper proposes a compact, plasmonic-based 4 × 4 nonblocking switch for optical networks. This device uses six 2 × 2 plasmonic Mach-Zehnder switch (MZS), whose arm waveguide is supported by a JRD1 polymer layer as a high electro-optic coefficient material. The 4 × 4 switch is designed in COMSOL environment for 1550 nm wavelength operation. The performance of the proposed switch outperforms those of conventional (nonplasmonic) counterparts. The designed switch yields a compact structure ( 500 × 70 µ m 2 ) having V π L = 12 V · µ m , 1.5 THz optical bandwidth, 7.7 dB insertion loss, and −26.5 dB crosstalk. The capability of the switch to route 8 × 40 Gbps WDM signal is demonstrated successfully.
... Show MoreThe study is concerned with the problem of the earthly identity of kindergarten children by verifying its aims in identifying the earthly identity of the first level of kindergarten children and the earthly identity of both levels of the kindergarten. The research also aims to identify the earthly identity of male and female kindergarten children. The study population is represented in public and private kindergartens on both sides of Baghdad city, Karkh & Rusafa for the academic year (2022-2023). The earthly identity test in its final form consisted of (10) items. The test was administered to a sample of (400) children in public and private kindergartens, who were selected randomly. The results showed that kindergarten children have
... Show MoreCelery (Apium graveolens L. ; family : Apiaceae) was often used as a spice in daily food. However, this plant contains many antioxidant compounds useful for attenuating neurodegenerative disorders including Parkinson's disease. Planting celery in the form of microgreens harvested 15 days was expected to increase the content of bioactive compounds. In the current study, we intended to evaluate the neuromodulatory potential of methanol extract of celery microgreens on fruit flies (Drosophila melanogaster Meigen : family Drosophilidae ; ordo : Diptera) which were exposed to paraquat. Neuroprotective capacity was assessed by survival rate, locomotor performance, lipid peroxidation and dopamine content after being treated wi
... Show MoreOverall enthalpy and entropy of complex formation were calculated from stability constant measurements at different tempreture also experimental results
The aim of this research is to know danger of radioactive isotopes
that are found in samples of drugs traded in Iraqi markets. The
samples are Iraqi Amoxicillin, English Amoxicillin, UAE
Amoxicillin, Indian Amoxicillin, Iraqi Paracetamol, English
Paracetamol, UAE Paracetamol and Indian Paracetamol. By high
purity germanium the activity of the following isotopes 40K, 214Pb,
228Ac and 137Cs is measured and the specific activity was used to
calculate the annual effective dose. Then the calculated annual
effective dose values are compared with the allowable annual
effective dose values of each part of digestive channel. This research
concluded that the measured annual effective dose values are not
dangerous.<
Background: Recurrent laryngeal nerve injury is
an important post-thyroidectomy complication for
which different modalities of treatment were
practiced to lower its incidence.
Objectives: To estimate the incidence of
recurrent laryngeal nerve injury in thyroid surgeries
in relation to type of surgery, type of gland diseases
& nerve identification.
Methods: Different types of goiters prepared
preoperatively by indirect laryngoscopy, operated
upon with different types of surgeries, postoperative
direct laryngoscopy by the anaesthetist were done
and indirect laryngoscopy done as needed.
Results: Of of 200 patients, the overall incidence
of recurrent laryngeal nerve injury was 9
Patients (4.5%
The two dimensional steady, combined forced and natural convection in vertical channel is
investigated for laminar regime. To simulate the Trombe wall channel geometry properly, horizontal
inlet and exit segments have been added to the vertical channel. The vertical walls of the channel are
maintained at constant but different temperature while horizontal walls are insulated. A finite
difference method using up-wind differencing for the nonlinear convective terms, and central
differencing for the second order derivatives, is employed to solve the governing differential
equations for the mass, momentum, and energy balances. The solution is obtained for stream
function, vorticity and temperature as dependent variables
Currently, one of the topical areas of application of machine learning methods is the prediction of material characteristics. The aim of this work is to develop machine learning models for determining the rheological properties of polymers from experimental stress relaxation curves. The paper presents an overview of the main directions of metaheuristic approaches (local search, evolutionary algorithms) to solving combinatorial optimization problems. Metaheuristic algorithms for solving some important combinatorial optimization problems are described, with special emphasis on the construction of decision trees. A comparative analysis of algorithms for solving the regression problem in CatBoost Regressor has been carried out. The object of
... Show MoreGram-positive enterococciare opportunistic and resistant to many antibiotics. This study aimed to investigate the presence of Enterococcus spp. in our community and whether these isolates are resistant to the macrolides class of antibiotics. Fifty isolates from 112 clinical samples were recognized as Enterococcus spp. and confirmed using Vitek-2 system. The current study found that 50/112 (44.6%) represented the total isolates, 38/50 (76%) of which were Enterococcus faecalis, while 12/50 (24%) were Enterococcus faecium, twenty (40%) isolates from root canals and 30 (60%) isolates from urine were isolated. The sensitivity of the enterococcal isolates to various macrolides (erythromycin, azithromycin and clarithromycin) antibiotics wa
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