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.
Objective(s): To evaluate the family physicians' practices and to measure its impact upon the quality of family
medicine health care in Baghdad City model primary health care centers.
Methodology: A descriptive study, using the evaluation approach, has evaluated the impact of family physicians'
practices upon quality of healthcare in Baghdad's Model Primary Health Care Centers of Family Medicine. It is
carried out during 15th of May – 20th of August 2017. The study is conducted at five model primary health care
centers of family medicine from two districts; AL-Rusafa and AL-Kurkh. Sample size is calculated to be (76)
family physicians. Convenient sample of (124) patients who are attending these primary health care cen
The impact of mental training overlap on the development of some closed and open skills in five-aside football for middle school students, Ayad Ali Hussein, Haidar Abedalameer Habe
The present study evaluates the effects of Ginkgo biloba extract as monotherapy on the glycemic status, insulin resistance (IR), body mass index (BMI), and visceral adiposity index (VAI), in addition to the inflammatory markers, oxidative status and leptin level in patients with metabolic syndrome in comparison with metformin.
The study is a randomized, double-blind pilot study conducted during the period May to September, 2020. Fifty patients were recruited in the study and they were allocated into two groups (25 per each group): Ginkgo biloba and Metformin groups, they received (120 mg Ginkgo biloba extract/ capsule) and (500 mg Metformin/ capsule) respectively; orally as a single dose for 90 days. Blood samples were taken at z
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he Orthogonal Frequency Division Multiplexing is a promising technology for the Next Generation Networks. This technique was selected because of the flexibility for the various parameters, high spectral efficiency, and immunity to ISI. The OFDM technique suffers from significant digital signal processing, especially inside the Inverse/ Fast Fourier Transform IFFT/FFT. This part is used to perform the orthogonality/De-orthogonality between the subcarriers which the important part of the OFDM system. Therefore, it is important to understand the parameter effects on the increase or to decrease the FPGA power consumption for the IFFT/FFT. This thesis is focusing on the FPGA power consumption of the IFFT/FFT uses in the OFDM system. This researc
... Show MoreObjective : To assess the efficiency for some disinfectants against the microorganisms isolated from
the wards of newborn and premature babies in Educational Baghdad Hospital .
Methodology :This study had done from 1\8\2014 untile 1\9\2014, we had selected three types of
disinfectants ( Incidine , Bleach and Microbac Forte )which were used for disinfection in the wards of
newborn babies at Educational Baghdad Hospital to assess their effect against the microorganisms
isolated from these wards and study the mixed affect of these disinfectants againt same
microorganisms .
Results : The results of the present study showed that there is affect of the different concentrations of
the used disinfectants against the micro
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Objective(s): to assess the effectiveness of educational program on nurses' knowledge concerning the side
effects of chemotherapy among children with leukemia.
Methodology: A descriptive analytic (quasi – experimental) design study was carried out at Baghdad City from
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nd of October to 27th of June 2015. Non-probability sample of (35) male and female nurses was selected from
the Oncology Wards in Children Welfare, Child's Central and Baghdad Teaching Hospital. The study
instruments consisted of two major parts to meet the purposes of study. The first part is related to nurses'
demographic characteristics and the second part (four domains) is related to nurses' knowledge concerning the
side effects of chemothera
The adsorption process of 5-Fluorouracil (5FU) drugs on Aluminum nitride nanotubes surface (AlNNTs) have been evaluated through density functional theory (DFT). The DFT results show that the interaction of AlNNTs with the F atoms of 5FU drugs is strong due to the fact that the amount of adsorption energy was about − 29.65 kcal.mol−1. Conversely, the interaction of the 5FU through O atoms with the AlNNTs was weaker due to the lower value of adsorption energy. Also, based on the values of Gibbs free energy, the 5FU adsorption on the surfaces of AlNNTs was spontaneous. In addition, based on natural bond orbital (NBO) analysis, the direction of charge transfer was from fluorine’s σ orbitals of the drug to nitrogen’s and aluminum’s n*
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