Search results for: A.N. Moulay Khatir

Authors: A.N. Moulay Khatir, A. Guen-Bouazza, B. Bouazza

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SOI-Multifin-FET shows excellent transistor characteristics, ideal sub-threshold swing, low drain induced barrier lowering (DIBL) without pocket implantation and negligible body bias dependency. In this work, we analyzed this combination by a three-dimensional numerical device simulator to investigate the influence of fins number on corner effect by analyzing its electrical characteristics and potential distribution in the oxide and the silicon in the section perpendicular to the flow of the current for SOI-single-fin FET, three-fin and five-fin, and we provide a comparison with a Trigate SOI Multi-FinFET structure.

Keywords: SOI, FinFET, corner effect, dual-gate, tri-gate, Multi-Fin FET

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Authors: Khelifi Mustapha, A. Moulay lakhdar, I. Elawady

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We will study the unequal error protection for VQ image. We have used the Reed Solomon (RS) Codes as Channel coding because they offer better performance in terms of channel error correction over a binary output channel. One such channel (binary input and output) should be considered if it is the case of the application layer, because it includes all the features of the layers located below and on the what it is usually not feasible to make changes.

Keywords: vector quantization, channel error correction, Reed-Solomon channel coding, application

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Authors: Ahmed Nassim Moulai Khatir

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Fin field effect transistors (FinFETs) deliver superior levels of scalability than the classical structure of MOSFETs by offering the elimination of short channel effects. Modern FinFETs are 3D structures that rise above the planar substrate, but some of these structures have inclined surfaces, which results in trapezoidal cross sections instead of rectangular sections usually used. Fin cross section shape of FinFETs results in some device issues, like potential distribution performance. This work analyzes that impact with three-dimensional numeric simulation of several triple-gate FinFETs with various top and bottom widths of fin. Results of the simulation show that the potential distribution and the electrical field in the fin depend on the sidewall inclination angle.

Keywords: FinFET, cross section shape, SILVACO, trapezoidal FinFETs

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Authors: A. N. Moulai Khatir

Abstract:

SOI-Multifin-FETs are placed to be the workhorse of the industry for the coming few generations, and thus, in a few years because their excellent transistor characteristics, ideal sub-threshold swing, low drain induced barrier lowering (DIBL) without pocket implantation, and negligible body bias dependency. The corner effect may also exist in the two lower corners; this effect is called the BOX effect, which can also occur in the direction X-Z. The electric field lines from the source and drain cross the bottom oxide and arrive in the silicon. This effect is also called DIVSB (Drain Induced Virtual Substrate Basing). The potential in the silicon film in particular near the drain is increased by the drain bias. It is similar to DIBL and result in a decrease of the threshold voltage. This work provides an understanding of the limitation of this effect by reducing the fin width for components with increased fin number.

Keywords: SOI, finFET, corner effect, dual-gate, tri-gate, BOX, multi-finFET

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Authors: Brahim Bahloul, Khatir Babesse, Azzedine Dkhira, Yacine Bahloul, Dalila Hammoutene

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In this paper, we investigate with ab initio calculations some structural and optoelectronic properties of Li₂S compound. The structural and electronic properties of the Li₂S antifluorite structure have been studied by first-principles calculations within the density functional theory (DFT), whereas the optical properties have been obtained using empirical relationships such as the modified Moss relation. Our calculated lattice parameters are in good agreement with the experimental data and other theoretical calculations. The electronic band structures and density of states were obtained. The anti-fluorite Li₂S present an indirect band gap of 3.388 eV at equilibrium. The top of the valence bands reflects the p electronic character for both structures. The calculated energy gaps and optical constants are in good agreement with experimental measurements.

Keywords: Ab initio calculations, antifluorite, electronic properties, optical properties

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Authors: Moulay Youssef El Hafidi

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In this research, an enhanced room-temperature magnetic refrigerator based on nanofluid, consisting of permanent magnets as a magnetism source, gadolinium as magnetocaloric material, water as base liquid, and carbon nanotubes (CNT) as nanoparticles, has been designed. The magnetic field is supplied by NdFeB permanent magnets and is about 1.3 Tesla. Two similar heat exchangers are employed to absorb and expel heat. The cycle performance of this self-designed device is analyzed theoretically. The results provide useful data for future optimization of room-temperature magnetic refrigeration using nanofluids.

Keywords: magnetic cooling, nanofluid, gadolinium, permanent magnets, heat exchange

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Authors: Guebli Abdelkader, Zerf Mohammed, Mekkades Moulay Idriss, BenGoua Ali, Atouti Nouredinne, Habchi Nawel

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The paper aims to show the influence of angles in the results of triple jump. Whereas our background confirms that a series of motions are characterized by complex angles in the properties phase (hop, step, and jump) as a combination of the pushed phase on ultimate phases in the result. For the purpose, our results are obtained from the National Athletics Championship 2013, which was filmed and analysis by the software kinovea. Based on the statistical analysis we confirm: there is a positive relationship between angle of the leg, hip angle, angle of the trunk in the collision during (hop, step, and jump), and there is a negative correlation to the angle of the knee relationship in a collision during.

Keywords: kinematics variables, the triple jump, the finale results, digital achievement

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Authors: Mounir Adal, Baalal Azeddine, Afifi Moulay Larbi

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Numerical analysis is a branch of mathematics devoted to the development of iterative matrix calculation techniques. We are searching for operations optimization as objective to calculate and solve systems of equations of order n with time and energy saving for computers that are conducted to calculate and analyze big data by solving matrix equations. Furthermore, this scientific discipline is producing results with a margin of error of approximation called rates. Thus, the results obtained from the numerical analysis techniques that are held on computer software such as MATLAB or Simulink offers a preliminary diagnosis of the situation of the environment or space targets. By this we can offer technical procedures needed for engineering or scientific studies exploitable by engineers for water.

Keywords: numerical analysis methods, obstacles solving, engineering, simulation, numerical modeling, iteration, computer, MATLAB, water, underground, velocity

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Authors: Ahmed Nour El Islam Ayad, Tahar Rouibah, Wafa Krika, Houari Boudjella, Larab Moulay, Farid Benhamida, Selma Benmoussa

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The purpose of this study is to evaluate the electromagnetic field of an underground cable of very high voltage perforated by nail. The aim of this work shows a numerical simulation of the electromagnetic field of 400 kV line after perforation through a ferrous nail in four positions for the pinch pin at different distances. From results for a longitudinal section, we observe and evaluate the distribution and the variation of the electromagnetic field in the cable and the earth. When the nail approaches the underground power cable, the distribution of the magnetic field changes and takes several forms, the magnetic field increase and become very important when the nail breaks the metal screen and will produce a significant leak of the electric field, characterized by a large electric arc and or electric discharge to earth and then a fault in the electrical network. These electromagnetic analysis results help to detect defects in underground cables.

Keywords: underground, electromagnetic, nail, defect

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Authors: Khatir Omar, Fekih Sidi Mohamed, Sahli Abderahmene, Benkhettou Abdelkader, Boudjemaa Ismail

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Advancements in technology have revolutionized healthcare, with notable impacts on auditory health. This study introduces an approach aimed at optimizing materials for middle ear prostheses to enhance auditory performance. We have developed a finite element (FE) model of the ear incorporating a pure titanium TORP prosthesis, validated against experimental data. Subsequently, we applied the Functionally Graded Materials (FGM) methodology, utilizing linear, exponential, and logarithmic degradation functions to modify prosthesis materials. Biocompatible materials suitable for auditory prostheses, including Stainless Steel, titanium, and Hydroxyapatite, were investigated. The findings indicate that combinations such as Stainless Steel with titanium and Hydroxyapatite offer improved outcomes compared to pure titanium and Hydroxyapatite ceramic in terms of both displacement and stress. Additionally, personalized prostheses tailored to individual patient needs are feasible, underscoring the potential for further advancements in auditory healthcare.

Keywords: middle ear, prosthesis, ossicles, FGM, vibration analysis, finite-element method

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Authors: Ahmed Nour El Islam Ayad, Wafa Krika, Abdelghani Ayad, Moulay Larab, Houari Boudjella, Farid Benhamida

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The purpose of this study is to evaluate the magnetic emission of underground electric cable of high voltage, because these power lines generate electromagnetic interaction with other objects near to it. The aim of this work shows a numerical simulation of the magnetic field of buried 400 kV line in three cases: permanent and transient states of short circuit and the last case with the presence of the harmonics at different positions as a function of time variation, with finite element resolution using Comsol Multiphysics software. The results obtained showed that the amplitude and distribution of the magnetic flux density change in the transient state and the presence of harmonics. The results of this work calculate the magnetic field generated by the underground lines in order to evaluate and know their impact on ecology and health.

Keywords: underground, electric power cables, cables crossing, harmonic, emission

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Authors: Moulay Smaïne Ghembaza, Mokhtar Dadouch, Nour-Said Ikhlef

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Soil treatment is to make use soil that does not have the characteristics required in a given context. We limit ourselves in this work to the field of road earthworks where we have chosen to develop a local material in the region of Sidi Bel Abbes (Algeria). This material has poor characteristics not meeting the standards used in road geo technics. To remedy this, firstly, we were trying to improve the Proctor Standard characteristics of this material by mechanical treatment increasing the compaction energy. Then, by a chemical treatment, adding some cement dosages, our results show that this material classified A1h a increase maximum dry density and a reduction in the water content of compaction. A comparative study is made on the optimal properties of the material between the two modes of treatment. On the other hand, after treatment, one finds a decrease in the plasticity index and the methylene blue value. This material exhibits a change of class. Therefore, soil class CL turned into a soil class composed CL-ML (Silt of low plasticity). This observation allows this material to be used as backfill or sub grade.

Keywords: treatment of soil, cement, subgrade, Atteberg limits, classification, optimum proctor properties

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Authors: Amira Balaska, Ali Tahri, Amine Boudghene Stambouli, Takashi Oozeki

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This paper is dealing with the evaluation of photovoltaic modules as part of the Sahara Solar Breeder project (SSB), five different photovoltaic module technologies which are: m-si, CIS, HIT, Back Contact, a-si_μc -si and a weather station recently installed at the University of Saida (Tahar Moulay) in Saida city located at the gate of the great southern Algeria’s Sahara. The objective of the present work is the study of solar photovoltaic capacity and performance parameters of each PV module technology. The goal of the study is to compare the five different PV technologies in order to find which technologies are suitable for the climate conditions of Algeria’s desert. Measurements of various parameters as irradiance, temperature, humidity and so on by the weather station and I-V curves were performed outdoors at the location without shadow. Finally performance parameters as performance ratio, energy yield and temperature losses are given and analyzed.

Keywords: photovoltaic modules, performance ratio, energy yield, sahara solar breeder, outdoor conditions

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Authors: F. Z. Aliyat, B. Ben Messaoud, L. Nassiri, E. Bouiamrine, J. Ibijbijen

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The present study aims to assess the biological nitrogen fixation in the soybean tested in different Moroccan soils combined with the rhizobial inoculation. These effects were evaluated by the plant growth mainly by the aerial biomass production, total nitrogen content and the proportion of the nitrogen fixed. This assessment clearly shows that the inoculation with bacteria increases the growth of soybean. Five different soils and a control (peat) were used. The rhizobial inoculation was performed by applying the peat that contained a mixture of 2 strains Sinorhizobium fredii HH103 and Bradyrhizobium. The biomass, the total nitrogen content and the proportion of nitrogen fixed were evaluated under different treatments. The essay was realized at the greenhouse the Faculty of Sciences, Moulay Ismail University. The soybean has shown a great response for the parameters assessed. Moreover, the best response was reported by the inoculated plants compared to non- inoculated and to the absolute control. Finally, good production and the best biological nitrogen fixation present an important ecological technology to improve the sustainable production of soybean and to ensure the increase of the fertility of soils.

Keywords: biological nitrogen fixation, inoculation, rhizobium, soybean

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Authors: Fatima Achouri, Kaddour Chouicha, Abdelwahab Khatir

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It is clear that concrete of quality must be made with selected materials chosen in optimum proportions that remain after implementation, a minimum of voids in the material produced. The different methods of formulations what we use, are based for the most part on a granular curve which describes an ‘optimal granularity’. Many authors have engaged in fundamental research on granular arrangements. A comparison of mathematical models reproducing these granular arrangements with experimental measurements of compactness have to verify that the minimum porosity P according to the following extent granular exactly a power law. So the best compactness in the finite medium are obtained with power laws, such as Furnas, Fuller or Talbot, each preferring a particular setting between 0.20 and 0.50. These considerations converge on the assumption that the optimal granularity Caquot approximates by a power law. By analogy, it can then be analyzed as a granular structure of fractal-type since the properties that characterize the internal similarity fractal objects are reflected also by a power law. Optimized mixtures may be described as a series of installments falling granular stuff to better the tank on a regular hierarchical distribution which would give at different scales, by cascading effects, the same structure to the mix. Likely this model may be appropriate for the entire extent of the size distribution of the components, since the cement particles (and silica fume) correctly deflocculated, micrometric dimensions, to chippings sometimes several tens of millimeters. As part of this research, the aim is to give an illustration of the application of fractal analysis to characterize the granular concrete mixtures optimized for a so-called fractal dimension where different concretes were studying that we proved a fractal structure of their granular mixtures regardless of the method of formulation or the type of concrete.

Keywords: concrete formulation, fractal character, granular packing, method of formulation

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Authors: Ali Ait Boughrous, Said Benyoussef, Hossain El Ouarghi, Moulay Abdelazize Aboulhassan, Samah Aitbnichou, Said Benguamra

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The Rhiss-Nekor aquifer represents a primary water source for the central Rif region. Many operating structures were built for irrigation and drinking water supply. Because of the vulnerability of this aquifer, a thorough knowledge of the environment is needed to evaluate and protect resources. This work aims at the quality assessment of the water table of the plain Ghiss-Nekor and determination of pollution sources in order to establish a map of the web. The plain-Rhiss Nekor, with an area of 100 km2, is located on the Mediterranean coast of Morocco. It has a particular geological structure resulting from the opening of a graben at the end of the Tertiary, which is filled by the accumulation of hundreds of meters of sediment, generating considerable heterogeneity in deposits. This heterogeneity gives various hydrodynamic properties within the aquifer of the plain. The analysis of the water quality of twenty water points, well distributed over the plain, showed high natural salinity linked to the geological nature of the area. This salinity increases in the littoral area by the seawater intrusion phenomenon. This is accentuated by overexploitation of the ground water due to the growing demand. Some wells, located inland, are characterized by organic pollution caused by wastewater seepage from septic tanks and lost wells widespread in the region.

Keywords: anthropogenic factors, groundwater quality, marine intrusion, Rhiss-Nekor aquifer

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Authors: Ahmed Moulay, Mariia Zhuldybina, Mirko Torres, Mike Rozel, Ngoc Duc Trinh, Chloé Bois

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Hybrid printed electronics technology (HPE) provides innovative opportunities to enhance conventional electronics applications, which are often based on printed circuit boards (PCB). By combining the best of both performance from conventional electronic components and the flexibility from printed circuits makes it possible to manufacture HPE at high volumes using roll-to-roll printing processes. However, several challenges must be overcome in order to accurately integrate an electronic component on a printed circuit. In this presentation, we will demonstrate the integration process of electronic components from the lab scale to the industrialization. Both the printing quality and the integration technique must be studied to define the optimal conditions. To cover the parameters that influence the print quality of the printed circuit, different printing processes, flexible substrates, and conductive inks will be used to determine the optimized printing process/ink/substrate system. After the systems is selected, an electronic component of 2.5 mm2 chip size will be integrated to validate the functionality of the printed, electronic circuit. Critical information such as the conductive adhesive, the curing conditions, and the chip encapsulation will be determined. Thanks to these preliminary results, we are able to demonstrate the chip integration on a printed circuit using industrial equipment, showing the potential of industrialization, compatible using roll-to-roll printing and integrating processes.

Keywords: flat bed screen-printing, hybrid printed electronics, integration, large-scale production, roll-to-roll printing, rotary screen printing

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Authors: Hakim Bachiri, Mohammed Znari, Moulay Abdeljalil Ait Baamranne

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Population characteristics of Atlas Barbary sheep (Ammotragus lervia lervia) were investigated 20 years following the 1999 introduction of 10 individuals into the fenced nature reserve of Amassine, High Atlas range, Morocco, for promoting wildlife watching and tourism. Population age-sex structure and density were determined in late winter-early spring during four consecutive years (2016-2019) by direct observation before the dispersal of the herd. In this latter case, the line transect distance sampling was successfully applied. Population size increased from 37 to 62 animals during the four-year study period; the maximal population size being 82 individuals recorded in 2006. An estimated population density ranged from 0.25 to 0.41 Barbary sheep/ha during the study period. The adult sex ratio varied from 91 to 67 per 100 females. The apparent birth rate was 14 to 73/100 females. Juveniles and subadults comprised 27-43% of the population, adult males 26-31% and adult females 29-45%. The survival rate from birth to 1 year of age approximated 35%, for adult males was estimated to average 69%/year. The obtained results would be helpful for developing sustainable population management and habitat restoration plan and assessing the feasibility of potential reintroduction/restocking in other areas of the Atlas range.

Keywords: atlas mountains, barbary sheep, demography, management

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Authors: Mariia Zhuldybina, Ahmed Moulay, Mirko Torres, Mike Rozel, Ngoc-Duc Trinh, Chloé Bois

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To reduce the global waste of perishable goods, a solution for monitoring and traceability of their environmental conditions is needed. Temperature is the most controllable environmental parameter determining the kinetics of physical, chemical, and microbial spoilage in food products. To store the time-temperature information, time-temperature indicator (TTI) is a promising solution. Printed electronics (PE) has shown a great potential to produce customized electronic devices using flexible substrates and inks with different functionalities. We propose to fabricate a hybrid printed TTI using environmentally friendly materials. The real-time TTI profile can be stored and transmitted to the smartphone via Near Field Communication (NFC). To ensure environmental performance, Canadian Green Electronics NSERC Network is developing green materials for the ink formulation with different functionalities. In terms of substrate, paper-based electronics has gained the great interest for utilization in a wide area of electronic systems because of their low costs in setup and methodology, as well as their eco-friendly fabrication technologies. The main objective is to deliver a prototype of TTI using small-scale printed techniques under typical printing conditions. All sub-components of the smart labels, including a memristor, a battery, an antenna compatible with NFC protocol, and a circuit compatible with integration performed by an offsite supplier will be fully printed with flexography or flat-bed screen printing.

Keywords: NFC, printed electronics, time-temperature indicator, hybrid electronics

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Authors: Moulay Driss Mellaoui, Abdallah Imjjad, Rachid Boutiddar, Haydar Mohammad-Salim, Nivedita Acharjee, Hassan Bourzi, Souad El Issami, Khalid Abbiche, Hanane Zejli

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We have investigated the underlying molecular processes involved in the [3+2] cycloaddition (32CA) reactions between N-methyl-C-(2-furyl) nitrone and three acetylene derivatives: 4b, 5b, and 6b. For this investigation, we utilized molecular electron density theory (MEDT) and density functional theory (DFT) methods at the B3LYP-D3/6 31G (d) computational level. These 32CA reactions, which exhibit a zwitterionic (zw-type) nature, proceed through a one-step mechanism with activation enthalpies ranging from 8.80 to 14.37 kcal mol−1 in acetonitrile and ethanol solvents. When the nitrone reacts with phenyl methyl propiolate (4b), two regioisomeric pathways lead to the formation of two products: P1,5-4b and P1,4-4b. On the other hand, when the nitrone reacts with dimethyl acetylene dicarboxylate (5b) and acetylene dicarboxylic acid (but-2-ynedioic acid) (6b), it results in the formation of a single product. Through topological analysis, we can categorize the nitrone as a zwitterionic three-atom component (TAC). Furthermore, the analysis of conceptual density functional theory (CDFT) indices classifies the 32CA reactions of the nitrone with 4b, 5b, and 6b as forward electron density flux (FEDF) reactions. The study of bond evolution theory (BET) reveals that the formation of new C-C and C-O covalent bonds does not initiate in the transition states, as the intermediate stages of these reactions display pseudoradical centers of the atoms already involved in bonding.

Keywords: 4-isoxazoline, DFT/B3LYP-D3, regioselectivity, cycloaddition reaction, MEDT, ELF

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Authors: M. Torres, A. Moulay, M. Zhuldybina, M. Rozel, N. D. Trinh, C. Bois

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Printed electronics are a fast-growing market as their applications cover a large range of industrial needs, their production cost is low, and the additive printing techniques consume less materials than subtractive manufacturing methods used in traditional electronics. With the growing demand for printed electronics, there are concerns about their harmful and irreversible contribution to the environment. Indeed, it is estimated that 80% of the environmental load of a product is determined by the choices made at the conception stage. Therefore, examination through a life cycle approach at the developing stage of a novel product is the best way to identify potential environmental issues and make proactive decisions. Life cycle analysis (LCA) is a comprehensive scientific method to assess the environmental impacts of a product in its different stages of life: extraction of raw materials, manufacture and distribution, use, and end-of-life. Impacts and major hotspots are identified and evaluated through a broad range of environmental impact categories of the ReCiPe (H) middle point method. At the conception stage, the LCA is a tool that provides an environmental point of view on the choice of materials and processes and weights-in on the balance between performance materials and eco-friendly materials. Using the life cycle approach, the current work aims to provide a cradle-to-grave life cycle assessment of a roll-to-roll hybrid printed smart label designed for the food cold chain. Furthermore, this presentation will present the environmental impact of metallic conductive inks, a comparison with promising conductive polymers, evaluation of energy vs. performance of industrial printing processes, a full assessment of the impact from the smart label applied on a cellulosic-based substrate during the recycling process and the possible recovery of precious metals and rare earth elements.

Keywords: Eco-design, label, life cycle assessment, printed electronics

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Authors: Ahmed Chouari

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Although research methods has been an integral part of the curriculum in Moroccan higher education for decades, it seems that the research methods teaching pedagogy that teachers use suffers from a serious absence of a body of literature in the field. Also, the various challenges that both teachers and students of research methods face have received little interest by researchers in comparison to other fields such as applied linguistics. Therefore, the main aim of this study is to remedy to this situation by exploring one of the major issues in teaching research methods – that is, the phenomenon of students’ dissatisfaction with the research methods course in higher education in Morocco. The aim is also to understand students’ attitudes and perceptions on how to make the research methods course more effective in the future. Three qualitative research questions were used: (1) To what extent are graduate students satisfied with the pedagogies used by the teachers of the research methods course in Moroccan higher education? (2) To what extent are graduate students satisfied with the approach used in assessing research methods in Moroccan higher education? (3) What are students’ perceptions on how to make the research methods course more effective in Moroccan higher education? In this study, a qualitative content analysis was adopted to analyze students’ views and perspectives about the major factors behind their dissatisfaction with the course at the School of Arts and Humanities – University of Moulay Ismail. A semi-structured interview was used to collect data from 14 respondents from two different Master programs. The results show that there is a general consensus among the respondents about the major factors behind the ineffectiveness of the course. These factors include theory-practice gap, heavy reliance on theoretical knowledge at the expense of procedural knowledge, and ineffectiveness of some teachers. The findings also reveal that teaching research methods in Morocco requires more time, better equipment, and more competent teachers. Above all, the findings indicate that today there is an urgent need in Morocco to shift from teacher-centered approaches to learner-centered approaches in teaching the research methods course. These findings, thus, contribute to the existing literature by unraveling the factors that impede the learning process, and by suggesting a set of strategies that can make course more effective.

Keywords: competencies, learner-centered teaching, research methods, student autonomy, pedagogy

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Authors: Moulay Driss Mellaoui, Khadija Zaki, Khalid Abbiche, Abdallah Imjjad, Rachid Boutiddar, Abdelouahid Sbai, Aaziz Jmiai, Souad El Issami, Al Mokhtar Lamsabhi, Hanane Zejli

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This study presents a comprehensive analysis of six isoxazolidine and isoxazoline derivatives, leveraging a multifaceted approach that combines Density Functional Theory (DFT), AdmetSAR analysis, and molecular docking simulations to explore their electronic, pharmacokinetic, and anticancer properties. Through DFT analysis, using the B3LYP-D3BJ functional and the 6-311++G(d,p) basis set, we optimized molecular geometries, analyzed vibrational frequencies, and mapped Molecular Electrostatic Potentials (MEP), identifying key sites for electrophilic attacks and hydrogen bonding. Frontier Molecular Orbital (FMO) analysis and Density of States (DOS) plots revealed varying stability levels among the compounds, with 1b, 2b, and 3b showing slightly higher stability. Chemical potential assessments indicated differences in binding affinities, suggesting stronger potential interactions for compounds 1b and 2b. AdmetSAR analysis predicted favorable human intestinal absorption (HIA) rates for all compounds, highlighting compound 3b superior oral effectiveness. Molecular docking and molecular dynamics simulations were conducted on isoxazolidine and 4-isoxazoline derivatives targeting the EGFR receptor (PDB: 1JU6). Molecular docking simulations confirmed the high affinity of these compounds towards the target protein 1JU6, particularly compound 3b, among the isoxazolidine derivatives, compound 3b exhibited the most favorable binding energy, with a g score of -8.50 kcal/mol. Molecular dynamics simulations over 100 nanoseconds demonstrated the stability and potential of compound 3b as a superior candidate for anticancer applications, further supported by structural analyses including RMSD, RMSF, Rg, and SASA values. This study underscores the promising role of compound 3b in anticancer treatments, providing a solid foundation for future drug development and optimization efforts.

Keywords: isoxazolines, DFT, molecular docking, molecular dynamic, ADMET, drugs.

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Authors: Hassiba Benguergoura, Kamal Chanane, Sâad Moulay

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Pervaporation (PV), a membrane-based separation technology, has gained much attention because of its energy saving capability and low-cost, especially for separation of azeotropic or close-boiling liquid mixtures. There are two crucial issues for industrial application of pervaporation process. The first is developing membrane material and tailoring membrane structure to obtain high pervaporation performances. The second is modeling pervaporation transport to better understand of the above-mentioned structure–pervaporation relationship. Many models were proposed to predict the mass transfer process, among them, solution-diffusion model is most widely used in describing pervaporation transport including preferential sorption, diffusion and evaporation steps. For modeling pervaporation transport, the permeation flux, which depends on the solubility and diffusivity of components in the membrane, should be obtained first. Traditionally, the solubility was calculated according to the Flory–Huggins theory. Separation of the benzene (Bz)/cyclohexane (Cx) mixture is industrially significant. Numerous papers have been focused on the Bz/Cx system to assess the PV properties of membrane materials. Membranes with both high permeability and selectivity are desirable for practical application. Several new polymers have been prepared to get both high permeability and selectivity. Styrene-butadiene rubbers (SBR), dense membranes cross-linked by chloromethylation were used in the separation of benzene/cyclohexane mixtures. The impact of chloromethylation reaction as a new method of cross-linking SBR on the pervaporation performance have been reported. In contrast to the vulcanization with sulfur, the cross-linking takes places on styrene units of polymeric chains via a methylene bridge. The partial pervaporative (PV) fluxes of benzene/cyclohexane mixtures in styrene-butadiene rubber (SBR) were predicted using Fick's first law. The predicted partial fluxes and the PV separation factor agreed well with the experimental data by integrating Fick's law over the benzene concentration. The effects of feed concentration and operating temperature on the predicted permeation flux by this proposed model are investigated. The predicted permeation fluxes are in good agreement with experimental data at lower benzene concentration in feed, but at higher benzene concentration, the model overestimated permeation flux. The predicted and experimental permeation fluxes all increase with operating temperature increasing. Solvent sorption levels for benzene/ cyclohexane mixtures in a SBR membrane were determined experimentally. The results showed that the solvent sorption levels were strongly affected by the feed composition. The Flory- Huggins equation generates higher R-square coefficient for the sorption selectivity.

Keywords: benzene, cyclohexane, pervaporation, permeation, sorption modeling, SBR

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