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 paper discusses the problem of decoding codeword in Reed- Muller Codes. We will use the Hadamard matrices as a method to decode codeword in Reed- Muller codes.In addition Reed- Muller Codes are defined and encoding matrices are discussed. Finally, a method of decoding is explained and an example is given to clarify this method, as well as, this method is compared with the classical method which is called Hamming distance.
In this study, we attempt to provide healthcare service to the pilgrims. This study describes how a multimedia courseware can be used in making the pilgrims aware of the common diseases that are present in Saudi Arabia during the pilgrimage. The multimedia courseware will also be used in providing some information about the symptoms of these diseases, and how each of them can be treated. The multimedia courseware contains a virtual representation of a hospital, some videos of actual cases of patients, and authentic learning activities intended to enhance health competencies during the pilgrimage. An examination of the courseware was conducted so as to study the manner in which the elements of the courseware are applied in real-time learn
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Attack stream cipher system , using cipher text only , depends on the characteristics of plain teKt language and the randomness of the key , that used in encryption , without having detailed k.nuwh:dgt:: uf cipher algorithm by benefiting from the balance between O's and I' in the key to reduce the probability of key space.
The paper presents a neural synchronization into intensive study in order to address challenges preventing from adopting it as an alternative key exchange algorithm. The results obtained from the implementation of neural synchronization with this proposed system address two challenges: namely the verification of establishing the synchronization between the two neural networks, and the public initiation of the input vector for each party. Solutions are presented and mathematical model is developed and presented, and as this proposed system focuses on stream cipher; a system of LFSRs (linear feedback shift registers) has been used with a balanced memory to generate the key. The initializations of these LFSRs are neural weights after achiev
... Show MoreThis investigation was carried out to study the treatment and recycling of wastewater in the Battery industry for an effluent containing lead ion. The reuse of such effluent can only be made possible by appropriate treatment method such as electro coagulation.
The electrochemical process, which uses a cell comprised aluminum electrode as anode and stainless steel electrode as cathode was applied to simulated wastewater containing lead ion in concentration 30 – 120 mg/l, at different operational conditions such as current density 0.4-1.2 mA/cm2, pH 6 -10 , and time 10 - 180 minute.
The results showed that the best operating conditions for complete lead removal (100%) at maximum concentration 120 mg/l was found to be 1.2 mA/cm2 cur
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In this paper we introduce a brief review about Box-Jenkins models. The acronym ARIMA stands for “autoregressive integrated moving averageâ€. It is a good method to forecast for stationary and non stationary time series. According to the data which obtained from Baghdad Water Authority, we are modelling two series, the first one about pure water consumption and the second about the number of participants. Then we determine an optimal model by depending on choosing minimum MSE as criterion.
Let G be a graph, each edge e of which is given a weight w(e). The shortest path problem is a path of minimum weight connecting two specified vertices a and b, and from it we have a pre-topology. Furthermore, we study the restriction and separators in pre-topology generated by the shortest path problems. Finally, we study the rate of liaison in pre-topology between two subgraphs. It is formally shown that the new distance measure is a metric