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Electronic and optical properties of nickel-doped ceria: A computational modelling study
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Cerium oxide (CeO2), or ceria, has gained increasing interest owing to its excellent catalytic applications. Under the framework of density functional theory (DFT), this contribution demonstrates the eect that introducing the element nickel (Ni) into the ceria lattice has on its electronic, structural, and optical characteristics. Electronic density of states (DOSs) analysis shows that Ni integration leads to a shrinkage of Ce 4f states and improvement of Ni 3d states in the bottom of the conduction band. Furthermore, the calculated optical absorption spectra of an Ni-doped CeO2 system shifts towards longer visible light and infrared regions. Results indicate that Ni-doping a CeO2 system would result in a decrease of the band gap. Finally, Mulliken's charge transfer of the Ce1􀀀xNixO2 system exhibits an ionic bond between Ce or Ni and O, and covalent bonds between Ce and Ni atoms. The analysis of absorption spectra demonstrates that Ni-doped CeO2 is a material with potential use in photocatalytic, photovoltaic, and solar panels.

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Publication Date
Mon Jan 01 2018
Journal Name
Aip Conference Proceedings
Theoretical study of electronic transfer current rate at dye-sensitized solar cells
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Publication Date
Fri Mar 30 2012
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Extraction of Pelletierine from Punica granatum L.by Liquid Membrane Technique and Modelling
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This work was conducted to study the extraction of pelletierine sulphate from Punica granatum L. roots by liquid membrane techniques. Pelletierine sulphate is used widely in medicine. The general behavior of extraction process indicates that pelletierine conversion increased with increasing the number of stages and the discs rotation speed but high rotation speed was not favored because of the increased risk of droplet formation during the operation. The pH of feed and acceptor solution was also important. The results exhibit that the highest pelletierine conversion was obtained when using two stages,(10 rpm) discs speed of stainless steel discs,(pH= 9.5) of feed solution and (pH= 2) of acceptor solution in n-decane. Assuming the existence

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Publication Date
Fri Mar 30 2012
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Extraction of Pelletierine from Punica granatum L.by Liquid Membrane Technique and Modelling
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This work was conducted to study the extraction of pelletierine sulphate from Punica granatum L. roots by liquid membrane techniques. Pelletierine sulphate is used widely in medicine. The general behavior of extraction process indicates that pelletierine conversion increased with increasing the number of stages and the discs rotation speed but high rotation speed was not favored because of the increased risk of droplet formation during the operation. The pH of feed and acceptor solution was also important. The results exhibit that the highest pelletierine conversion was obtained when using two stages, (10 rpm) discs speed of stainless steel discs, (pH=9.5) of feed solution and (pH=2) of acceptor solution in n-decane. Assuming the existen

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Theoretical Studies of Sum Optical Properties for InAs (001) by Surface Differential Reflectivity
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The real and imaginary part of complex dielectric constant for InAs(001) by adsorption of oxsagen atoms has been calculated, using numerical analysis method (non-linear least square fitting). As a result a mathematical model built-up and the final result show a fairly good agreement with other genuine published works.

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Publication Date
Thu Oct 21 2021
Journal Name
The 3rd Al-noor International Conference Of Science And Technology 2021 Muscat-oman
Gama Platform Survey for Agent-Based Modelling
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The agent-based modeling is currently utilized extensively to analyze complex systems. It supported such growth, because it was able to convey distinct levels of interaction in a complex detailed environment. Meanwhile, agent-based models incline to be progressively complex. Thus, powerful modeling and simulation techniques are needed to address this rise in complexity. In recent years, a number of platforms for developing agent-based models have been developed. Actually, in most of the agents, often discrete representation of the environment, and one level of interaction are presented, where two or three are regarded hardly in various agent-based models. The key issue is that modellers work in these areas is not assisted by simulation plat

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Publication Date
Sat Jan 01 2022
Journal Name
Proceeding Of The 1st International Conference On Advanced Research In Pure And Applied Science (icarpas2021): Third Annual Conference Of Al-muthanna University/college Of Science
Theoretical study and calculation of electronic current flow at platinum metal contact with TFP molecule systems
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Publication Date
Thu Jun 02 2016
Journal Name
Alustath Journal For Human And Social Sciences
Islamic Electronic Libraries and The service for downloading Research and Comic books (PDF): An Evaluation study
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The research aims to evaluate Islamic electronic libraries and their service for downloading research and illustrated books, explaining their origins, features and types. The research was limited to the libraries available on the Internet that provide the service for downloading research and illustrated books. The researcher relied on the survey approach to identify the libraries and a sample of them (20 libraries) was selected. For the purpose of evaluating it according to five criteria related to the preparation and publication of Islamic electronic libraries (the responsible party, the goals and objectives, the year, the services it provides, the sections and subject specializations of its contents) and five criteria related to the servi

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Publication Date
Mon Jun 05 2023
Journal Name
Journal Of Engineering
Computational Analysis of Turbulent Natural Convection in Water Filled Tall Enclosure
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In this study, the turbulent buoyancy driven fluid flow and heat transfer in a differentially heated rectangular enclosure filled with water is quantified numerically. The two dimensional governing differential equations are discretized using the finite volume method. SIMPLE algorithm is employed to obtain stabilized solution for high Rayleigh numbers by a computational code written in FORTRAN language. A parametric study is undertaken and the effect of Rayleigh numbers (1010 to 1014), the aspect ratio (30, 40 and 50), and the tilt angle (10o to 170o ) on fluid flow and heat transfer are investigated. The results of the adopted model in the present work is compared with previously published results and a qualitative agreement and a good

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Publication Date
Tue Jan 01 2013
Journal Name
International Journal Of Science And Technology (ijst)
Study of Optical and Structures for TiO2 prepared by Pulse Laser Deposition
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Publication Date
Mon Jan 01 2018
Journal Name
Matec Web Of Conferences
Carbon-13 Characterization and Modelling for Temperature Measurement-Based Proton Frequency
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The physical substance at high energy level with specific circumstances; tend to behave harsh and complicated, meanwhile, sustaining equilibrium or non-equilibrium thermodynamic of the system. Measurement of the temperature by ordinary techniques in these cases is not applicable at all. Likewise, there is a need to apply mathematical models in numerous critical applications to measure the temperature accurately at an atomic level of the matter. Those mathematical models follow statistical rules with different distribution approaches of quantities energy of the system. However, these approaches have functional effects at microscopic and macroscopic levels of that system. Therefore, this research study represents an innovative of a wi

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