Promoting the production of industrially important aromatic chloroamines over transition-metal nitrides catalysts has emerged as a prominent theme in catalysis. This contribution provides an insight into the reduction mechanism of p-chloronitrobenzene (p-CNB) to p-chloroaniline (p-CAN) over the γ-Mo2N(111) surface by means of density functional theory calculations. The adsorption energies of various molecularly adsorbed modes of p-CNB were computed. Our findings display that, p-CNB prefers to be adsorbed over two distinct adsorption sites, namely, Mo-hollow face-centered cubic (fcc) and N-hollow hexagonal close-packed (hcp) sites with adsorption energies of −32.1 and −38.5 kcal/mol, respectively. We establish that the activation of nitro group proceeds through direct pathway along with formation of several reaction intermediates. Most of these intermediaries reside in a significant well-depth in reference to the entrance channel. Central to the constructed mechanism is H-transfer steps from fcc and hcp hollow sites to the NO/–NH groups through modest reaction barriers. Our computed rate constant for the conversion of p-CNB correlates very well with the experimental finding (0.018 versus 0.033 s–1 at ∼500 K). Plotted species profiles via a simplified kinetics model confirms the experimentally reported high selectivity toward the formation of p-CAN at relatively low temperatures. It is hoped that thermokinetics parameters and mechanistic pathways provided herein will afford a molecular level understanding for γ-Mo2N-mediated conversion of halogenated nitrobenzenes into their corresponding nitroanilines; a process that entails significant industrial applications.
This study includes adding chemicals to gypseous soil to improve its collapse characteristics. The collapse behavior of gypseous soil brought from the north of Iraq (Salah El-Deen governorate) with a gypsum content of 59% was investigated using five types of additions (cement dust, powder sodium meta-silicate, powder activated carbon, sodium silicate solution, and granular activated carbon). The soil was mixed by weight with cement dust (10, 20, and 30%), powder sodium meta-silicate (6%), powder activated carbon (10%), sodium silicate solution (3, 6, and 9%), and granular activated carbon (5, 10, and 15%). The collapse potential is reduced by 86, 71, 43, 37, and 35% when 30% cement dust, 6% powder sodium meta-silicate, 10% powder activated
... Show More
(4)
(3)
In this study, the effect of design parameters such as pipe diameter, pipe wall thickness, pipe material and the effect of fluid velocity on the natural frequency of fluid-structure interaction in straight pipe conveying fully developed turbulent flow were investigate numerically,analytically and experimentally. Also the effect of support conditions, simply-simply and clamped-clamped was investigated. Experimentally, pipe vibrations were characterized by accelerometer mounted on the pipe wall. The natural frequencies of vibration were analyzed by using Fast Fourier Transformer (FFT). Five test sections of two different pipe diameters of 76.2
mm and 50.8 mm with two pipe thicknesses of 3.7 mm and 2.4 mm and two pipe materials,stainles
Introduction: A Pap test can detect pre-cancerous and cancerous cells in the vagina and uterine cervix. Cervical cancer is the easiest gynecologic cancer to be prevented and diagnosed using regular screening tests and follow-up. This study aimed to estimate the cytological changes and the precancerous lesions using Pap smear test and visual inspection of the cervices of Iraqi women, and also to determine the possible relationship of this cancer with patients’ demographic characteristics. Methods: The study included 140 women aged (18-67) years old referred to the National Cancer Research Center (NCRC), Baghdad, Iraq, during the period 2011-2016. Both visual inspections of the uterine cervix and Papanicolaou smear screening were performed
... Show MoreThis presented study is to make comparison of cross sections to produce 71As, 72As, 73As and 74As via different reactions with particle incident energy up to 60 MeV of alpha 100 MeV of proton as a part of systematic studies on particle-induced activations on enriched Ge, Ga, Rb and Nb targets and neutron capture. Theoretical calculation of production yield, and suggestion of optimum reaction to produce 71As, 72As, 73As and 74As, based on the main published and approved experimental results of excitation functions were calculated.
In this research prepare membranes pure silicon carbide (SiC) as well as gas Alloy (ammonia) and using a laser was leaked membrane of glass flooring. To Drasesh optical properties of membranes prepared depending on the technique (Swanepoel) and Adhrt results obtained in general increased permeability pure silicon membranes
Background: The elimination of the microorganisms from the root canal systems, an important step for the successful root canal treatment. This study was conducted to evaluate the antibacterial effectiveness of the photoactivated disinfection by using the toluidine blue O and a low- energy light emitting diode (LED) lamp . Materials and method: Sixty single rooted extracted teeth were decoronated, instrumented, irrigated, sealed at the apex and contaminated with endodontic anaerobic bacteria for 7 days to form biofilms in prepared root canals. Group I. Twelve teeth were medicated by photosensitizer (toluidine blue O) solution activated by diode lamp (FotoSan; CMS Dental, Copenhagen, Denmark).Group II. Twelve teeth were medicated by the tricr
... Show MoreA total of 60 samples of drinking water filtrated by Reverser 0smosis Filtration System from April to October 2012, from different houses in Baghdad – Al Resafa, so as to identify the eggs and cysts of protozoa. Two methods applied direct smear and staining technique with zeal nelson stain, which appeared Tape warm eggs, Ascaris lumbrecoides eggs and oocyst of Cryptospordium sp. This study revealed that total contamination rate with intestinal parasites in tap water were 96.6% this high rate, refers to filtrate tap water by reverse osmosis system was useful to prevent or reduce the contamination of drinking water, in order to reduce risks to public health; So recommended to apply this method at water purification stations. Dis
... Show More
(1)
Although many technological improvements are occurring in power production worldwide, power plants in third world countries are still using old technologies that are causing thermal pollution to the water bodies. Power facilities that dump hot water into water bodies are damaging aquatic life. In the study, the impact of the Al Dora thermal power plant on a nearby stretch of Tigris River in Baghdad city was assessed by measuring the temperature of the disposed of hot water in various cross-sections of the selected stretch of Tigris River, including measuring the thermal mixing length. The measurements were conducted in winter, spring, and summer. For field measurements, it was found that the impact of recovery distances
... Show More
(26)
(25)