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Hydrogenation of pyridine and hydrogenolysis of piperidine over $γ$-Mo2N catalyst: a DFT study
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Increasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo2N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (–45.3 kcal/mol). Over a nitrogen hollow site adsorption site, initial HDN steps proceed by the stepwise hydrogenation of pyridine into piperidine followed by the Langmuir–Hinshelwood mechanism. The obtained findings are the first to theoretically model the hydrogenation pathways of pyridine to form piperidine and then the hydrogenolysis of piperidine producing C5H12 and NH3 over metal nitride. These paved the way for further investigations to better understanding such an important nitrogen removal reactions.

Publication Date
Tue Apr 24 2018
Journal Name
Journal Of The American Geriatrics Society
A Systems Approach to Identify Factors Influencing Adverse Drug Events in Nursing Homes
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The objectives of the study were to identify the incidence rate and characteristics of adverse drug events (ADEs) in nursing homes (NHs) using the ADE trigger tool and to evaluate the relationships between resident and facility work system factors and incidence of ADEs using the System Engineering Initiative for Patient Safety (SEIPS) model. The study used 2 observational quantitative methods, retrospective resident chart extraction, and surveys. The participating staff included Directors of nursing, registered nurses, certified nurse assistants (CNAs). Data were collected from fall 2016 to spring 2017 from 11 NHs in 9 cities in Iowa. Binary logistic regression with generalized estimated equations was used to measure the association

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Publication Date
Wed Apr 20 2011
Journal Name
Journal Of Al-qadisiyah For Computer Science And Mathematics
Chaos in a harvested prey-predator model with infectious disease in the prey
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A harvested prey-predator model with infectious disease in preyis investigated. It is assumed that the predator feeds on the infected prey only according to Holling type-II functional response. The existence, uniqueness and boundedness of the solution of the model are investigated. The local stability analysis of the harvested prey-predator model is carried out. The necessary and sufficient conditions for the persistence of the model are also obtained. Finally, the global dynamics of this model is investigated analytically as well as numerically. It is observed that, the model have different types of dynamical behaviors including chaos.

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Publication Date
Sun Sep 06 2015
Journal Name
Baghdad Science Journal
A New Three Step Iterative Method without Second Derivative for Solving Nonlinear Equations
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In this paper , an efficient new procedure is proposed to modify third –order iterative method obtained by Rostom and Fuad [Saeed. R. K. and Khthr. F.W. New third –order iterative method for solving nonlinear equations. J. Appl. Sci .7(2011): 916-921] , using three steps based on Newton equation , finite difference method and linear interpolation. Analysis of convergence is given to show the efficiency and the performance of the new method for solving nonlinear equations. The efficiency of the new method is demonstrated by numerical examples.

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Publication Date
Sat Aug 01 2020
Journal Name
Computational Biology And Chemistry
A graph-based multi-sample test for identifying pathways associated with cancer progression
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Cancer is in general not a result of an abnormality of a single gene but a consequence of changes in many genes, it is therefore of great importance to understand the roles of different oncogenic and tumor suppressor pathways in tumorigenesis. In recent years, there have been many computational models developed to study the genetic alterations of different pathways in the evolutionary process of cancer. However, most of the methods are knowledge-based enrichment analyses and inflexible to analyze user-defined pathways or gene sets. In this paper, we develop a nonparametric and data-driven approach to testing for the dynamic changes of pathways over the cancer progression. Our method is based on an expansion and refinement of the pathway bei

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Publication Date
Sun Oct 01 2017
Journal Name
Iecon 2017 - 43rd Annual Conference Of The Ieee Industrial Electronics Society
Optimal second order integral sliding mode control for a flexible joint robot manipulator
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The flexible joint robot manipulators provide various benefits, but also present many control challenges such as nonlinearities, strong coupling, vibration, etc. This paper proposes optimal second order integral sliding mode control (OSOISMC) for a single link flexible joint manipulator to achieve robust and smooth performance. Firstly, the integral sliding mode control is designed, which consists of a linear quadratic regulator (LQR) as a nominal control, and switching control. This control guarantees the system robustness for the entire process. Then, a nonsingularterminal sliding surface is added to give a second order integral sliding mode control (SOISMC), which reduces chartering effect and gives the finite time convergence as well. S

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Publication Date
Mon Aug 01 2022
Journal Name
Theory And Practice In Language Studies
Constructing Carcinogen Risk in Scientific Discourse Through Ideological Conflict: A Cognitive Pragmatic Analysis
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With the increasing rates of cancer worldwide, a great deal of scientific discourse is devoted to arguments and statements about cancer and its causes. Scientists from different fields try to seize any available chance to warn people of the risk of consuming and exposing to carcinogens that have, unfortunately, become essential parts of modern life. The present paper attempts to investigate the proximization strategy through which scientists construct carcinogen risk to enhance people’s preventive actions against these carcinogens. The paper targets the construction which depends on producing the conflict between the values of the people themselves and the contrasting values assigned to carcinogens. To achieve this aim, Cap’s (2

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Publication Date
Mon Mar 15 2021
Journal Name
The Journal Of Legal And Social Sciences
The Limitations on the Judge’s Authority in Judicial Interpretation – France as a Model
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When exercising their authority in the jurisprudence, judges are subject to a set of restrictions that they must adhere to, as they do not want their jurisprudence to be accepted and welcomed by law practitioners in general, and legal scholars in particular, and in contrast to it, the arrows of criticism and defamation will extend to that jurisprudence, and then they will have to reverse them . Perhaps the most important of those restrictions imposed on judges is their observance of justice between the parties to the lawsuit through their lack of bias for one of the parties at the expense of the other, in addition to their observance of public order and public morals, as well as their observance of the legal texts that they work under its u

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Publication Date
Sat Jun 04 2022
Journal Name
Al–bahith Al–a'alami
paratexte in specialized literary journals : AL ADEEB AL IRAQI magazine is a model
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Post-structural critical studies highlighted the importance of studying the texts surrounding the text as an important part in the process of receiving and understanding texts, and although this topic was dealt with by the ancient Arabs and Europeans, interest in it appeared clearly after the appearance of Gerard Genet's book (SEUILS), which separated it Text Thresholds. Or what he called paratexte, and dealt with them with interest as he reads them on books. With the development of semiotic studies, interest in paratexte studies began in a broader way and in various literary and non-literary texts, including journalistic texts. And since specialized magazines are one of the press releases that enjoy their privacy in terms of topics and

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Publication Date
Wed Jun 01 2016
Journal Name
Journal Of Engineering
A Novel Analytical Model to Design Piezoelectric Patches Used to Repair Cracked Beams
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In this paper, an analytical solution describing the deflection of a cracked beam repaired with piezoelectric patch is introduced. The solution is derived using perturbation method. A novel analytical model to calculate the proper dimensions of piezoelectric patches used to repair cracked beams is also introduced. This model shows that the thickness of the piezoelectric patch depends mainly on the thickness of the cracked beam, the electro-mechanical properties of the patch material, the applied load and the crack location. Furthermore, the model shows that the length of the piezoelectric patches depends on the thickness of the patch as well as it depends on the length of the cracked beam and the crack depth. The additional flexibil

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Publication Date
Sun Apr 01 2012
Journal Name
American Journal Of Applied Sciences
A New Strategy for Signaling Overhead Reduction in the Proxy Mobile IPv6 Protocol
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