Search results for: Mohamed A. Abd-Alla

Authors: Abdusalam Gsiea, Ramadan Al-habashi, Mohamed Atumi, Khaled Atmimi

Abstract:

We present a theoretical investigation on the structural, electronic properties and vibrational mode of nitrogen impurities in ZnO. The atomic structures, formation and transition energies and vibrational modes of (NO3)i interstitial or NO4 substituting on an oxygen site ZnO were computed using ab initio total energy methods. Based on Local density functional theory, our calculations are in agreement with one interpretation of bound-excition photoluminescence for N-doped ZnO. First-principles calculations show that (NO3)i defects interstitial or NO4 substituting on an Oxygen site in ZnO are important suitable impurity for p-type doping in ZnO. However, many experimental efforts have not resulted in reproducible p-type material with N2 and N2O doping. by means of first-principle pseudo-potential calculation we find that the use of NO or NO2 with O gas might help the experimental research to resolve the challenge of achieving p-type ZnO.

Keywords: DFF, nitrogen, p-type, ZnO

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Authors: Radia Bernaoui, Mohamed Hassoun

Abstract:

Our survey deals a theme of the measurement of the management knowledge of actors in Algerian agricultural sector, through a study carried out with professionals affiliated to agro-alimentary 'agribusinesses'. Taking into account the creation of a national device of information on the agronomic research in Algeria, the aim is to analyze their informational practices and to assess how they rate the sharing of knowledge and the process of collective intelligence. The results of our study reveal a more crucial need: The creation a suitable framework to the division of the knowledge, to produce 'knowledge shared social' where the scientific community could interact with firms. It is a question of promoting processes for the adaptation and the spreading of knowledge, through a partnership between the R&D sector and the production one, to increase the competitiveness of the firms, even the sustainable development of the country.

Keywords: knowledge management, pole of competitiveness, knowledge management, economy of knowledge, agro-alimentary, agribusiness, information system, Algeria

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Authors: Zahrah Thamer Althagafi, Mohamed I. Awad

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A simple method for the fabrication of Au (111)-like electrode via controlled reductive desorption of a pre-adsorbed cysteine monolayer onto polycrystalline gold (poly-Au) electrode is introduced. Then, the voltammetric behaviour of dopamine (DA) and ascorbic acid (AA) on the thus modified electrode is investigated. Electrochemical characterization of the modified electrode is achieved using cyclic voltammetry and square wave voltammetry. For the binary mixture of DA and AA, the results showed that Au (111)-like electrode exhibits excellent electrocatalytic activity towards the oxidation of DA and AA. This allows highly selective and simultaneous determination of DA and AA. The effect of various experimental parameters on the voltammetric responses of DA and AA was investigated. The enrichment of the Au (111) facet of the poly-Au electrode is thought to be behind the electrocatalytic activity.

Keywords: gold electrode, electroanalysis, electrocatalysis, monolayers, self-assembly, cysteine, dopamine, ascorbic acid

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Authors: Zakaria Haddad, Azzedine Nahoui, Mohamed Salmi, Ali Djagham

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Solar distillation is an effective and practical method for the production of drinking water in arid and semi-arid areas; however, this production is very limited. The aim of this work is to increase the latter by means of single slope solar still with four glass cover without augmenting volume and surface of a conventional solar still, using local materials and simple design. The equipment was tested under the climatic condition of Msila city (35°70′ N, 4°54′ E), Algeria. Performance of the use of four glass cover was studied, and exhaustive data were collected, analyzed, and presented. To show the effectiveness of the system, its performance was compared with that of the conventional solar still. The experimental study shows that the production of the proposed system achieves 5.3 l/m²/day and 5.8 l/m²/day respectively for the months of April and May, with an increase of 10% and 17% compared to the conventional solar still.

Keywords: drinking water, four glass cover, production, solar distillation

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Authors: Ruwaida Abdul Rasid, Kevin J. Hughes, Peter J. Henggs, Mohamed Pourkashanian

Abstract:

Heightened concerns over the amount of carbon emitted from coal-related processes are generating shifts to the application of biomass. In co-gasification, where coal is gasified along with biomass, the biomass may be fed together with coal (co-feeding) or an independent biomass gasifier needs to be integrated with the coal gasifier. The main aim of this work is to evaluate the biomass introduction methods in coal co-gasification. This includes the evaluation of biomass concentration input (B0 to B100) and its gasification performance. A process model is developed and simulated in Aspen HYSYS, where both coal and biomass are modeled according to its ultimate analysis. It was found that the syngas produced increased with increasing biomass content for both co-feeding and independent schemes. However, the heating values and heat duties decreases with biomass concentration as more CO2 are produced from complete combustion.

Keywords: aspen HYSYS, biomass, coal, co-gasification modelling, simulation

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Authors: M. R. Gad El- Kareem, A. M. K. Abdel Aal, A. Y. Mohamed

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During 2011 and 2012 seasons, Zaghloul date palms received four sprays of silicon (Si) at 0.05 to 0.1% and selenium (Se) at 0.01 to 0.02%. Growths, nutritional status, yield as well as physical and chemical characteristics of the fruits in response to application of silicon and selenium were investigated. Single and combined applications of silicon at 0.05 to 0.1% and selenium at 0.01 to 0.02% was very effective in enhancing the leaf area, total chlorophylls, percentages of N, P, and K in the leaves, yield, bunch weight as well as physical and chemical characteristics of the fruits in relative to the check treatment. Silicon was superior to selenium in this respect. Combined application was favourable than using each alone in this connection. Treating Zaghloul date palms four times with a mixture of silicon at 0.05% + selenium at 0.01% resulted in an economical yield and producing better fruit quality.

Keywords: date palms, Zaghloul, silicon, selenium, leaf area

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Authors: Shaeel A. Al Thabaiti, Sulaiman N. Basahel, Salem M. Bawaked, Mohamed Mokhtar

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Nanosheets for cobalt-layered double hydroxide (Co-Al-LDH)/GO were successfully synthesized with different Co:M g:Al ratios (0:3:1, 1.5:1.5:1, and 3:0:1). The layered double hydroxide structure and morphology were determined using x-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), and scanning electron microscopy (SEM). Temperature prgrammed reduction (TPR) of Co-Al-LDH showed reduction peaks at lower temperature which indicates the ease reducibility of this particular sample. The thermal behaviour was studied using thermal graviemetric technique (TG), and the BET-surface area was determined using N2 physisorption at -196°C. The C-C coupling reaction was carried out over all the investigated catalysts. The Mg–Al LDH catalyst without Co ions is inactive, but the isomorphic substitution of Mg by Co ions (Co:Mg:Al = 1.5:1.5:1) in the cationic sheet resulted in 88% conversion of iodobenzene under reflux. LDH/GO hybrid is up to 2 times higher activity than for the unsupported LDH.

Keywords: adsorption, co-precipitation, graphene oxide, layer double hydroxide

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Authors: Djehich Mohamed Yousri

Abstract:

This paper aims to address the dialectic of law and politics in the philosophy of the state of the philosopher Hegel by addressing the concept of law, which refers to its general meaning to the set of rules and legislation that man sets to apply them within society, as it is considered one of the primary and necessary conditions for the functioning of And organizing social life, when it defines the rights and duties of every individual belonging to the state, by approaching it with central concepts in political philosophy, such as the state, freedom and the people. The most prominent result that we reached through our analysis of the details of the problematic research is the relationship between law and politics in the philosophical system of Hegel; on the one hand, We find that the state is rational only to the extent that it resorts to the law and works under it, and the latter does not realize its essence and effectiveness unless it is extracted from the customs, traditions, and culture of the people so that it does not conflict with the ideal goal of its existence, which is to achieve freedom and protect it from all possible. A state does not mean at all to reduce the freedom of the people, so there is no conflict between law and freedom.

Keywords: hegel, the law, country, freedom, citizen

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Authors: Lynda Beddek, Nadhir Attaf, Mohamed Salah Aida

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PbS thin films were grown on glass substrates by chemical bath deposition (CBD). The precursor aqueous bath contained 1 mole of lead nitrate, 1 mole of Thiourea and complexing agents (triethanolamine (TEA) and NaOH). Bath temperature and deposition time were fixed at 60°C and 3 hours, respectively. However, the PH of bath was varied from 10.5 to 12.5. Structural properties of the deposited films were characterized by X-ray diffraction and Raman spectroscopy. The preferred direction was revealed to be along (111) and the PbS crystal structure was confirmed. Strains and grains sizes were also calculated. Optical studies showed that films thicknesses do not exceed 600nm. Energy band gap values of films decreases with increase in pH and reached a value ~ 0.4eV at pH equal 12.5. The small value of the energy band gap makes PbS one of the most interesting candidate for solar energy conversion near the infrared ray.

Keywords: CBD, PbS, pH, thin films, x-ray diffraction

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Authors: Aziez Ouahiba, Remini Boualam, Habi Mohamed

Abstract:

the growth and the development of a pay are strongly related to the existence or the absence of water in this area, The sedentary lifestyle of the population makes that water demand is increasing and the different brandishing (dams, tablecloths or other) are increasingly solicited. In normal time rain and snow of the winter period reloads the slicks and the wadis that fill dams. Over these two decades, global warming fact that temperature is increasingly high and rainfall is increasingly low which induces a charge less and less important tablecloths, add to that the strong demand in irrigation. Our study will focus on the variation of rainfall and irrigation, their effects on the degree of pollution of the groundwater in this area based on statistical analyses by the Xlstat (ACP, correlation...) software for a better explanation of these results and determine the hydrochemistry of different groups or polluted areas pou be able to offer adequate solutions for each area.

Keywords: rainfall, groundwater of mitidja, irrigation, pollution

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Authors: Mohamed Hefnawy, Abdulrahman Al-Majed, Aymen Al-Suwailem

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Enantioseparation of drugs with multiple stereogenic centers is challenging. This study objectives to evaluate the efficiency of different mobilized and/or immobilized polysaccharide-based chiral stationary phases to separate enantiomers of some drugs containing multiple stereogenic centers namely indenolol, nadolol, labetalol. The critical mobile phase variables (composition of organic solvents, acid/base ratios) were carefully studied to compare the retention time and elution order of all isomers. Different chromatographic parameters such as capacity factor (k), selectivity (α) and resolution (Rs) were calculated. Experimental conditions and the possible chiral recognition mechanisms have been discussed.

Keywords: HPLC, polysaccharide columns, enantio-resolution, indenolol, nadolol, labetalol

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Authors: Mohamed A. Abou-Shouk, Mahamoud M. Hewedi

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This study extends technology acceptance model (TAM) to investigate the antecedents and consequences of social media adoption by tourists and travel agents. It compares their perceptions on social media adoption and its consequences. Online survey was addressed to tourists and travel agents for data collection purposes. Structural equation modelling was employed for analysis purposes. The findings revealed that the majority of tourists and travel agents involved in the study believe in the usefulness of social media adoption for travel planning and marketing purposes. They agree that adopting social media could change the attitude of tourists towards specific destination or attraction and influence their purchasing decisions. This study contributes to knowledge by extending TAM and provides some managerial implication to marketers.

Keywords: TAM, social media, travel and tourism, travel agents

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Authors: Amal Ezzidani, Abdelghani Ben Tahar, Mohamed Hanini

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A sequence of finite tandem queue is considered for this study. Each one has a single server, which operates under the egalitarian processor sharing discipline. External customers arrive at each queue according to a renewal input process and having a general service times distribution. Upon completing service, customers leave the current queue and enter to the next. Under mild assumptions, including critical data, we prove the existence and the uniqueness of the fluid solution. For asymptotic behavior, we provide necessary and sufficient conditions for the invariant state and the convergence to this invariant state. In the end, we establish the convergence of a correctly normalized state process to a fluid limit characterized by a system of algebraic and integral equations.

Keywords: fluid limit, fluid model, measure valued process, processor sharing, tandem queue

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Authors: Safa Ougoujil, Sidi Mohamed Rigar

Abstract:

Economics is not an exact science. It cannot be from the moment it is a social science that concerns society organization, a human science that depends on the behavior of the men and women who make a part of this society. Therefore, it cannot ignore morality, the instinctive sense of good and evil, the natural order which place us between certain values, and which religion often sheds light on. In terms of finance, the reference to ethics is becoming more popular than ever. This is naturally due to the growing financial crises. Finance is less and less ethical, but some financial practices have continued to do so. This is the case of ethical finance and Islamic finance. After attempting to define the concepts of ethical finance and Islamic finance, in a period when financial innovation seeks to encourage differentiation in order to create more profit margins, this article attempts to expose the particularities, the convergences and the potentialities of development of these two sensibilities.

Keywords: convergences, ethical finance, Islamic finance, potential development

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Authors: Mohamed Tamer, Wink Michael

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DNA intercalating agents increase the stability of DNA which can be demonstrated by measuring the melting temperature Tm. Tm can be determined in a spectrophotometer in which the cell temperature is increased gradually. The resulting absorption data comes as a sigmoidal curve from which melting temperature can be determined when half of the DNA has denatured. The current study aims to assess DNA intercalating activities of four pure bioactive isoquinoline alkaloids: sanguinarine, berberine, allocryptopine, and chelerythrine which were isolated from Chelidonium majus (Papaveraceae) by repeated silica gel column chromatography, recrystallization and preparative TLC. The isolated compounds were identified by comparing their physical properties and mass spectra with those of the published data. The results showed that sanguiarine is the most active intercalating agent with Tm value of 83.55 ± 0.49 followed by berberine, chelerythrine, and allocryptopine with Tm values 62.58 ± 0.47, 51.38 ± 0.37 and 50.94 ± 0.65, respectively, relative to 49.78 ± 1.05 of bacteriophage DNA alone and 86.09 ± 0.5 for ethidium bromide as a positive control.

Keywords: alkaloids, Chelidonium majus, DNA intercalation, Tm

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Authors: Asma Ben Yaghlane, Mohamed Naceur Azaiez, Mehdi Mrad

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We investigate the large scale of networks in the context of network survivability under attack. We use appropriate techniques to evaluate and the attacker-based- and the defender-based-network survivability. The attacker is unaware of the operated links by the defender. Each attacked link has some pre-specified probability to be disconnected. The defender choice is so that to maximize the chance of successfully sending the flow to the destination node. The attacker however will select the cut-set with the highest chance to be disabled in order to partition the network. Moreover, we extend the problem to the case of selecting the best p paths to operate by the defender and the best k cut-sets to target by the attacker, for arbitrary integers p,k > 1. We investigate some variations of the problem and suggest polynomial-time solutions.

Keywords: defense/attack strategies, large scale, networks, partitioning a network

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Authors: Aziez Ouahiba, Remini Boualem, Habi Mohamed

Abstract:

The growth and the development of a pay are strongly related to the existence or the absence of water in this area, the sedentary lifestyle of the population makes that water demand is increasing and the different brandishing (dams, tablecloths or other) are increasingly solicited. In normal time rain and snow of the winter period reloads the slicks and the wadis that fill dams. Over these two decades, Global warming fact that temperature is increasingly high and rainfall is increasingly low, which induces a charge less and less important tablecloths, add to that the strong demand in irrigation. Our study will focus on the variation of rainfall and irrigation, Their effects on the degree of pollution of the groundwater in this area based on statistical analyses by the Xlstat (ACP, correlation...) software for a better explanation of these results and determine the hydrochemistry of different groups or polluted areas pou be able to offer adequate solutions for each area.

Keywords: water in the basement, legislation, over exploitation, pollution, water prices

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Authors: Sana El-Azzeh, Farraj Al-Ajmi, Abdulrahman Al-Aqqad, Mohamed Salem

Abstract:

Thermal comfort is defined according to ANSI/ASHRAE Standard 55 as a condition of mind that expresses satisfaction with the thermal environment and is assessed by subjective evaluation. Sustaining this standard of thermal comfort for occupants of buildings or other enclosures is one of the important goals of HVAC design engineers. This paper presents a study of thermal comfort and adaptive behaviors of occupants who occupies two locations at the campus of the Australian College of Kuwait. A longitudinal survey and field measurement were conducted to measure thermal comfort, adaptive behaviors, and indoor environment qualities. The study revealed that female occupants in the selected locations felt warmer than males and needed more air velocity and lower temperature.

Keywords: indoor thermal comfort, educational facility, gender analysis, dry desert climate

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Authors: Amine Beloufa, Mohamed Amirat

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In the electric vehicle, high power leads to high current; automotive power connector should resist to this high current in order to avoid a serious damage caused by the increase of contact temperature. The purpose of this paper is to analyze experimentally and numerically the effect of the cable diameter variation on the decrease of contact temperature. For this reason, a finite element model was developed to calculate the numerical contact temperature for several cable diameters and several electrical high currents. Also, experimental tests were established in order to validate this numerical model. Results show that the influence of cable diameter on the contact temperature is never neglected.

Keywords: contact temperature, experimental test, finite element, power automotive connector

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Authors: Mohamed El Hachimi, Abdelhakim Ballouk, Ilyas Khelafa, Abdelaziz Mouhou

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Introduction: Type 1 diabetes occurs when beta cells are destroyed by the body's own immune system. Treatment of type 1 diabetes mellitus could be greatly improved by applying a closed-loop control strategy to insulin delivery, also known as an Artificial Pancreas (AP). Method: In this paper, we present a new formulation of the cost function for a Model Predictive Control (MPC) utilizing a technic which accelerates the speed of control of the AP and tackles the nonlinearity of the control problem via asymmetric objective functions. Finding: The finding of this work consists in a new Model Predictive Control algorithm that leads to good performances like decreasing the time of hyperglycaemia and avoiding hypoglycaemia. Conclusion: These performances are validated under in silico trials.

Keywords: artificial pancreas, control algorithm, biomedical control, MPC, objective function, nonlinearity

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Authors: Yasser Abo El-Magd, Wael Fawzy Mohamed

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Due to the great development in construction and building field, there are many projects and huge works appeared which consume many construction materials. Accordingly, that causes difficulty in handling traditional transportation means (ordinary cranes) due to their limited capacity; there is an urgent need to use high capacity cranes such as tower cranes. However, with regard to their high expense, we have to take into consideration selecting what type of cranes to be utilized which has been discussed by many researchers. In this research, a proposed technique was created to select the suitable type of crane and the best place for crane erection, in addition to minimum radius for requested crane in order to minimize cost. To fulfill that target, a computer program is designed to numerate these problems, demonstrating an example explaining how to apply program and the result donated the best place.

Keywords: tower crane, jib length, operating time, location, feasible area

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Authors: Faisal Ali, Hasssan Saad Mohammed Hilmi, Mustafa Mohamed, Shamseddin Musa

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The Gash rivers an ephemeral river, it usually flows from July to September, it has a braided pattern with high sediment content, of 15200 ppm in suspension, and 360 kg/sec as bed load. The Gash river bed has an average slope of 1.3 m/Km. The objectives of this study were: assessing the Gash River bed level patterns; quantifying the annual variations in Gash bed level; and recommending a suitable method to reduce the sediment accumulation on the Gash River bed. The study covered temporally the period 1905-2013 using datasets included the Gash river flows, and the cross sections. The results showed that there is an increasing trend in the river bed of 5 cm3 per year. This is resulted in changing the behavior of the flood routing and consequently the flood hazard is tremendously increased in Kassala city.

Keywords: bed level, cross section, gash river, sedimentation

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Authors: Hassina Hafida Boukhalfa, Mohamed Belhamra

Abstract:

Adjuvants contribute to change the types of impact and thus the amount of spray retained by the leaves of the treated plant. We have performed tests of retention on barley plants on BBCH 12 stage and small pieces of barley leaves at the same stage of growth. Spraying was done in three ways: water without adjuvant, water with Break-Thru® S240 and water with Li700®. The three slurries of fluorescein contained in an amount of 0.2 g/l. Fluorescein retained by the leaves in both cases is then measured by a spectrofluoremeter. The retention tests on whole plants show that it is tripled by the first adjuvant and doubled by the second. By cons on small pieces of barley leaves, the amount was increased by the use of surfactants but not to the same scale. This study concluded that the use of adjuvants in spray pesticides may increase the amount of retention as a function of leaf area and the type of adjuvant.

Keywords: Barley, adjuvant, spray retention, fluorometry

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Authors: Haitham S. Hamza, Mohamed Maher, Shourok Alaa, Aya Khattab, Hadeal Ismail, Kamilia Hosny

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Radio Frequency Identification (RFID) has become a key technology in the margining concept of Internet of Things (IoT). Naturally, business applications would require the deployment of various RFID systems that are developed by different vendors and use various data formats. This heterogeneity poses a real challenge in developing large-scale IoT systems with RFID as integration is becoming very complex and challenging. Semantic integration is a key approach to deal with this challenge. To do so, ontology for RFID systems need to be developed in order to annotated semantically RFID systems, and hence, facilitate their integration. Accordingly, in this paper, we propose ontology for RFID systems. The proposed ontology can be used to semantically enrich RFID systems, and hence, improve their usage and reasoning. The usage of the proposed ontology is explained through a simple scenario in the health care domain.

Keywords: RFID, semantic technology, ontology, sparql query language, heterogeneity

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Authors: M. Abdo, Mohamed Shalaby

Abstract:

A key development in the field of inertial sensors, fiber-optic gyroscopes (FOGs) are currently thought to be a competitive alternative to mechanical gyroscopes for inertial navigation and control applications. For the past few years, research and development efforts have been conducted all around the world using the FOG as a crucial sensor for high-accuracy inertial navigation systems. The main fundamentals of optical gyros were covered in this essay, followed by discussions of the main types of optical gyros and fiber optic gyroscopes and ring laser gyroscopes and comparisons between them. We also discussed different types of fiber optic gyros, including interferometric, resonator, and Brillion fiber optic gyroscopes.

Keywords: mechanical gyros, ring laser gyros, interferometric finer optic gyros, Resonator fiber optic gyros

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Authors: Amr Emam, Joseph Victor, Mohamed Abd Elghany

Abstract:

The paper presents the effect of the orbit inclination on the pointing error of the satellite antenna and consequently on its footprint on earth for a typical Ku- band payload system. The performance assessment is examined both theoretically and by means of practical measurements, taking also into account all additional sources of pointing errors, such as East-West station keeping, orbit eccentricity and actual attitude control performance. An implementation and computation of the sinusoidal biases in satellite roll and pitch used to compensate the pointing error of the satellite antenna coverage is studied and evaluated before and after the pointing corrections performed. A method for evaluation of the performance of the implemented biases has been introduced through measuring satellite received level from a tracking 11m and fixed 4.8m transmitting antenna before and after the implementation of the pointing corrections.

Keywords: satellite, inclined orbit, pointing errors, coverage optimization

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Authors: Suzan Sami Ibrahim, Mohamed Gad Shahien, Ali Quarny Seliem, Mostafa Ragab Abukhadra

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Pegmatite quartz deposits of Marwit Rod El Leqah area classify as medium purity quartz with 99.575 % average SiO2 content and therefore do not match the requirements of high technical applications (99.8 % SiO2 for solar cells, 99.8% SiO2 for electronics). Petrographic field and petrographic investigations reveal that, the reduction of the silica content attributed mainly to impurities of iron oxide, muscovite, rutile, orthoclase, granitic rafts and fluid inclusions. Such impurities resulted in raising Fe2O3, Al2O3, MgO, CaO, K2O and Na2O relative to the silica content. Structural impurities are the main source of trace elements in the quartz samples.

Keywords: High purity quartz, High-tech applications, solid impurities, structural impurities

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Authors: Ahmed Bensreti, Mohamed Gouarsha

Abstract:

This paper presents a review of the pressure surge simulations carried out for Phase III of the Man Made River project in Libya with particular emphasis on the transient generated by simultaneous pump trips at Al Gardabiya Pump Station. The omission of the surge vessel check valve and bypass system on the grounds of cost, ease of design, and construction will result in, as expected, increased surge fluctuations as the damping effect in the form was removed. From the hydraulic and control requirements, it is recommended for Al Gardabiya Pump station that the check valve and check valve bypass be included in the final surge vessel design.

Keywords: computational fluid dynamics, surge vessel design, transient surge analysis, water pipe hydraulics

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Authors: Siti Ruhliah Lizarose Samion, Mohamed Sukri Mat Ali

Abstract:

The effect of sawtooth plate thickness on the aerodynamic noise generated in flow at a Reynolds number of 150 is numerically investigated. Two types of plate thickness (hthick=0.2D and hthin=0.02D) are proposed. Flow simulations are carried out using Direct Numerical Simulation, whereas the calculation of aerodynamic noise radiated from the flow is solved using Curle’s equation. It is found that the flow behavior of thin sawtooth plate, consisting counter-rotating-vortices, is more complex than that of the thick plate. This then explains well the generated sound in both plates cases. Sound generated from thin plat is approximately 0.5 dB lower than the thick plate. Findings from current study provide better understanding of the flow and noise behavior in edge serrations via understanding the case of a sawtooth plate.

Keywords: aerodynamic sound, bluff body, sawtooth plate, Curle analogy

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Authors: Mohamed Ayoub

Abstract:

The structures and energetics of various isomeric hydrogen bonded dimers, such as (FH…OC, FH…CO), (FH…CNH, FH…NCH), (FH…N2O, FH…ON2), and (FH…NHCO, FH…OCNH) have been investigated using DFT B3LYP with aug-cc-pVTZ basis set and by natural bond orbital (NBO) analysis. For each isomeric pair we calculated: H-bond energy (ΔEB…H), charge-transfer (QCT), where B is atom bearing lone-pairs in CO, CNH, NCH, N2O, and NHCO, H-bond distances (RB…H), the elongation of HF bond (ΔRHF) and the red-shift of HF stretching frequency (ΔVHF). We conclude that the principle difference in the relative stability between each isomeric pair is attributed to distinctive interaction of carbon and oxygen lone pairs of CO, carbon and nitrogen lone-pairs of CNH and NCH, and nitrogen and oxygen lone pairs of N2O and NHCO into the unfilled antibond on HF (σ*HF).

Keywords: charge transfer, computational chemistry, isomeric hydrogen bond, natural bond orbital

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