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.
Purpose: to demonstrate the possibility of moving to electronic data exchange dimensions (regulatory requirements, technical requirements, human requirements, senior management support) to simplify the work procedures dimensions (modern procedures, clarity of procedures, short procedures, availability of information and means required. The simplicity of the models used because of its importance to keep abreast of recent developments in the service of municipal works through the application of electronic data interchange, which simplifies procedures and out of the routine in the performance of the work of municipal departments has developed. It was applied to Municipality (Hilla) so that the transformation
... Show More
Wettability of CO2-brine-mineral systems plays a vital role during geological CO2-storage. Residual trapping is lower in deep saline aquifers where the CO2 is migrating through quartz rich reservoirs but CO2 accumulation within a three-way structural closure would have a high storage volume due to higher CO2 saturation in hydrophobic quartz rich reservoir rock. However, such wettability is only poorly understood at realistic subsurface conditions, which are anoxic or reducing. As a consequence of the reducing environment, the geological formations (i.e. deep saline aquifers) contain appreciable concentrations of various organic acids. We thus demonstrate here what impact traces of organic acids exposed to storage rock have on their wettabil
... Show More
(122)
(117)
A. chroococcum isolate was examined for its ability to produce the hydrolytic enzymes chitinase, pectinase, protease, and lipase, in an effort to enhance the growth of fava bean (Vicia faba). Biological experiment was conducted in pots with complete random design (CRD). The experiment includes three treatments: control (plant without treatment) (P), NPK fertilizer (plant + fertilizer) (PF), and A. chroococcum inoculum (plant + A. chroococcum) (PA). These treatments were performed with sterile and non-sterile soil, which were planted with fava beans. At the end of experiment (seven weeks from planting), length and weight of plant shoot and plant root were calculated. The results show that the isolate wa
... Show More
(5)
(1)
Ziegler and Nichols proposed the well-known Ziegler-Nichols method to tune the coefficients of PID controller. This tuning method is simple and gives fixed values for the coefficients which make PID controller have weak adaptabilities for the model parameters variation and changing in operating conditions. In order to achieve adaptive controller, the Neural Network (NN) self-tuning PID control is proposed in this paper which combines conventional PID controller and Neural Network learning capabilities. The proportional, integral and derivative (KP, KI, KD) gains are self tuned on-line by the NN output which is obtained due to the error value on the desired output of the system under control. The conventio
... Show MoreFifty isolates of Psel.ldomonas aeruginosa were obtained from
(170) isoiates of ctlinical cases. Sensitivity of the isolates t() antibiotic leveled showed a high resistance to cefotaxime, ceftazidime, gentamicin and tobramycin. To less extent was the resistance to· amikacin and ciprofloxacine. All isolates of Pseudomonas aeru,ginosa were highly sensitive tocefepime and imipenem.
Eighty six perce
... Show MoreReading is an interactive process that goes on between the reader and the text, resulting in comprehension. The text presents letters, words, sentences, and paragraphs that encode meaning. The reader uses knowledge, skills, and strategies to determine what that meaning is. Reading comprehension is much more than decoding; it results when the reader knows which skills and strategies are appropriate for the type oftext, and understands how to apply them to accomplish the reading purpose.Reading comprehension is important because without it reading is nothing more than tracking symbols on a page with your eyes and sounding them out leaving the reader with no information. Instead of promoting traditional approaches, reading should be ta
... Show MoreResearches in the field of evaluation of industrial products emotionally are internationally new and non-existing in the Arabic speaking countries, which is considered the crux of the problem in the current research, in addition to the need of the designers and design students to know how to measure the emotional responses for the industrial product in order to get benefit from them in their designs. The research objective is to get a tool that uses emojis in measuring the emotional responses for the products. The researcher designed an emotional verbal wheel and emojis wheel. The sample of the research consisted of (7) chairs different in design and use, and the respondents were (89) students. The most important results are:
1- Desi
(4)
Toxic dyes are commonly discharged into waste waters and dyes are extensively used in the textile industry so it is necessary to find out efficient and eco-friendly method for treating waste waters resulting from industrial effluences. To achieve this aim the fungus Trichoderma sp. is employed into two lines: first line was self – immobilized fungal pellets in (Czapek – Dox medium) to adsorbs two dyes crystal violet, congo red by concentrations 0.01, 0.02, 0.03, 0.04, 0.05, 0.06 mg/L to both dyes, PH 2, room temperature with shaker in ( hrs.2,hrs.4,hrs.24) , by Uv- Visible spectrum . the removal efficiency of 0.05 mg/L crystal violet by Trichoderma sp was 96%. but there was no remova
... Show More
(5)
(3)
Background: The excess mortality associated with
rheumatoid arthritis is largely due to
cardiovascular disease. Rheumatoid arthritis is of
primary importance in atherogenesis. The intimamedia thickness of extracranial carotid arteries is a
measurable index of the presence of
atherosclerosis.
Objective: To assess carotid intima-media
thickness in rheumatoid arthritis by Doppler
ultrasound.
Methods: Fifty two Iraqi patients with rheumatoid
arthritis were studied and compared with another
fifty two, healthy individuals matched for age and
sex as a control group. Full history was taken and
complete clinical examination was done for all
individuals in both groups. Rheumatoid arthritis
diagnosis was