Search results for: special molecular configuration of thorium di-iodide ThI₂

Authors: Nasrin Badrkhani

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The increasing use of educational technologies has created a tremendous transformation in all fields and most importantly, in the field of education and learning. In recent decades, traditional learning approaches have undergone fundamental changes with the emergence of new learning technologies. Research shows that suitable educational tools play an effective role in the transmission, comprehension, and impact of educational concepts. These tools provide a tangible basis for thinking and constructing concepts, resulting in an increased interest in learning. They provide real and true experiences to students and convey educational meanings and concepts more quickly and clearly. It can be said that educational technology, as an active and modern teaching method, with capabilities such as engaging multiple senses in the educational process and involving the learner, makes the learning environment more flexible. It effectively impacts the skills of children with special needs by addressing their specific needs. Teachers are no longer the sole source of information, and students are not mere recipients of information. They are considered the main actors in the field of education and learning. Since education is one of the basic rights of every human being and children with special needs face unique challenges and obstacles in education, these challenges can negatively affect their abilities and learning. To combat these challenges, one of the ways is to use educational technologies for more diverse, effective learning. Also, the use of educational technology for students with special needs has increasingly proven effective in boosting their self-confidence and helping them overcome learning challenges, enhancing their learning outcomes.

Keywords: communication technology, students with special needs, self-confidence, raising the expectations and progress

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Authors: Karima Megdouli, Bourhan Taschtouch

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Supersonic ejectors have many applications in refrigeration systems. And improving ejector performance is the key to improve the efficiency of these systems. One of the main advantages of the ejector is its geometric simplicity and the absence of moving parts. This paper presents a theoretical model for evaluating the performance of a new supersonic ejector configuration for refrigeration system applications. The relationship between the flow field and the key parameters of the new configuration has been illustrated by analyzing the Mach number and flow velocity contours. The method of characteristics (MOC) is used to design the supersonic nozzle of the ejector. The results obtained are compared with those obtained by CFD. The ejector is optimized by minimizing exergy destruction due to irreversibility and shock waves. The optimization converges to an efficient optimum solution, ensuring improved and stable performance over the whole considered range of uncertain operating conditions.

Keywords: supersonic ejector, theoretical model, CFD, optimization, performance

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Authors: Athena Johnson

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Special education is an important field but often under-researched, particularly for the cause of learning deficiencies. Often times special education looks at the symptoms rather than the cause, and this can lead to many misdiagnoses. Student trauma, as measured by the Adverse Childhood Experiences (ACE) test, is extremely common, often resulting in Post Traumatic Stress Disorder (PTSD). PTSD affects the brain's ability to learn properly, making students have a much more difficult time with auditory learning and memory due to always being in flight or fight mode, and due to this, students with PTSD are often misdiagnosed with Attention Deficit and Hyperactivity Disorder (ADHD). This can lead to them getting the wrong support, with PTSD students needing more counseling than anything else. Through these research papers' methodologies, a literature review on article research from the perspectives of students who were misdiagnosed, and imperial research, the major findings of this study were the importance of trauma-informed care in schools. Trauma-informed care in the school system is crucial for helping the many students who experience traumatic life events and struggle in school due to it. It is important to support students with PTSD so that they are able to integrate and learn better in society and school with trauma-informed school care.

Keywords: ACE test, ADHD, misdiagnoses, special education, trauma, trauma-informed care, PTSD

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Authors: S. Dhib, S. A. Addouche, T. Loukil, A. Elmhamedi

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In this paper, a reverse supply chain network is investigated for a decision making. This decision is surrounded by complex flows of returned products, due to the increasing quantity, the type of returned products and the variety of recovery option products (reuse, recycling, and refurbishment). The most important problem in the reverse logistic network (RLN) is to orient returned products to the suitable type of recovery option. However, returned products orientations from collect sources to the recovery disposition have not well considered in performance model. In this study, we propose a performance model for designing a network configuration on reverse logistics. Conceptual and analytical models are developed with taking into account operational, economic and environmental factors on designing network.

Keywords: reverse logistics, network design, performance model, open loop configuration

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Authors: Josua Sihotang

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Jakarta Capital Special Region is the province that densely populated with rapidly growing infrastructure but less attention for the environmental condition. This makes some social problem happened like lack of clean water supply. Shallow groundwater and river water condition that has contaminated make the layer of deep water carrier (aquifer) should be done. This research aims to provide the people insight about deep groundwater potential and to determine the depth, location, and quality where the aquifer can be found in Jakarta’s area, particularly Kapuk-Cengkareng’s people. This research was conducted by geophysical method namely Well Logging Analysis. Well Logging is the geophysical method to know the subsurface lithology with the physical characteristic. The observation in this research area was conducted with several well devices that is Spontaneous Potential Log (SP Log), Resistivity Log, and Gamma Ray Log (GR Log). The first devices well is SP log which is work by comprising the electrical potential difference between the electrodes on the surface with the electrodes that is contained in the borehole and rock formations. The second is Resistivity Log, used to determine both the hydrocarbon and water zone based on their porosity and permeability properties. The last is GR Log, work by identifying radioactivity levels of rocks which is containing elements of thorium, uranium, or potassium. The observation result is curve-shaped which describes the type of lithological coating in subsurface. The result from the research can be interpreted that there are four of the deep groundwater layer zone with different quality. The good groundwater layer can be found in layers with good porosity and permeability. By analyzing the curves, it can be known that most of the layers which were found in this wellbore are clay stone with low resistivity and high gamma radiation. The resistivity value of the clay stone layers is about 2-4 ohm-meter with 65-80 Cps gamma radiation. There are several layers with high resistivity value and low gamma radiation (sand stone) that can be potential for being an aquifer. This is reinforced by the sand layer with a right-leaning SP log curve proving that this layer is permeable. These layers have 4-9 ohm-meter resistivity value with 40-65 Cps gamma radiation. These are mostly found as fresh water aquifer.

Keywords: aquifer, deep groundwater potential, well devices, well logging analysis

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Authors: Yei Mian Adrian Yap

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This study aims to assess the Japanese and Singaporean mainstream teachers’ attitudes and teaching-efficacy towards the inclusion of students with special needs in the regular classrooms by investigating what kind of key variables influence their attitudes and teaching-efficacy. It also further investigates how they strategize to address their challenges to include their students with special needs in their regular classrooms. In order to understand the nature of teachers’ attitudes and teaching-efficacy towards the inclusive education, a mixed-method research methodology was carried out in Japan and Singapore; it involved an explanatory sequential method of employing quantitative research first before qualitative research. In the quantitative research, 189 Japanese and 183 Singaporean teachers were invited to participate in the questionnaires and out of these participants, 38 Japanese and 15 Singaporean teachers shared their views during their semi-structured interviews. Based on the empirical findings, Japanese teachers’ attitudes and teaching-efficacy were more likely to be influenced by their experiences in teaching students with special needs, knowledge about disability legislation, presence of their disabled family members and level of confidence to teach students with special needs. On the other hand, Singaporean teachers’ attitudes and teaching-efficacy were affected by gender, educational level, received trainings in special needs education, knowledge about disability legislation and level of confidence to teach students with special needs. Both country results also demonstrated that there was a positive correlation between their teaching-efficacy and attitude. Narrative findings further expanded the reasons behind these quantitative factors that shaped teachers’ attitudes and teaching-efficacy. Also, it discussed the various problems faced by Japanese and Singaporean teachers and how they identified their coping strategies to circumvent their challenges in including their students with special needs in their regular classrooms. The significance of this research manifests in necessary educational reforms in both countries especially in the context of inclusive education. These findings may not be as definitive as expected but it is believed that it could provide useful information on the current situation about teachers’ concerns towards the inclusive education. In conclusion, this research could potentially make its positive contribution to the body of literature on teachers’ attitudes and teaching-efficacy in the context of Asian developed countries. Further, these findings could posit that regular teachers’ positive attitudes and strong sense of teaching self-efficacy could directly improve the success rate of inclusion of students with special needs in the regular classrooms.

Keywords: attitudes, inclusive education, special education, teaching-efficacy

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Authors: G. Rosaz, V. Semblanet, S. Calatroni, A. Sublet, M. Taborelli

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We report in this paper the design and qualification of a cylindrical unbalanced magnetron source. The dedicated magnetic assemblies were simulated using a finite element model. A hall-effect magnetic probe was then used to characterize those assemblies and compared to the theoretical magnetic profiles. These show a good agreement between the expected and actual values. The qualification of the different magnetic assemblies was then performed by measuring the ion flux density reaching the surface of the sample to be coated using a commercial retarding field energy analyzer. The strongest unbalanced configuration shows an increase from 0.016 A.cm^-2 to 0.074 A.cm^-2 of the ion flux density reaching the sample surface compared to the standard balanced configuration for a pressure 5.10^-3 mbar and a plasma source power of 300 W.

Keywords: ion energy distribution function, magnetron sputtering, niobium, unbalanced, SRF cavities, thin film

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Authors: Muhammet Baldan, Emel Timuçin

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Generally, absorption and bioavailability increase if solubility increases; therefore, it is crucial to predict them in drug discovery applications. Molecular descriptors and Molecular properties are traditionally used for the prediction of water solubility. There are various key descriptors that are used for this purpose, namely Drogan Descriptors, Morgan Descriptors, Maccs keys, etc., and each has different prediction capabilities with differentiating successes between different data sets. Another source for the prediction of solubility is structural features; they are commonly used for the prediction of solubility. However, there are little to no studies that combine three or more properties or descriptors for prediction to produce a more powerful prediction model. Unlike available models, we used a combination of those features in a random forest machine learning model for improved solubility prediction to better predict and, therefore, contribute to drug discovery systems.

Keywords: solubility, random forest, molecular descriptors, maccs keys

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Authors: Ncoza Dlova, Tivani Mashamba-Thompson

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Garcinia livingstonei (Clusiaceae) extracts, morelloflavone- 7″- sulphate and sargaol were shown to be effective against hyper-pigmentation through inhibition of tyrosinase enzyme, in vitro . The aim of this study is to elucidate the structural mechanism through which morelloflavone- 7″- sulphate and sargaol binds human tyrosinase. Implementing a homology model to construct a tyrosinase model using the crystal structure of a functional unit from Octopus hemocyanin (PDB: 1JS8) as a reference template enabled us to create a human tyrosinase model. Molecular dynamics and binding free energy calculations were optimized to enable molecular dynamics simulation of the copper dependent inhibitors. Results show the importance of the hydrogen bond formation morelloflavone- 7″- sulphate and sargaol between compound and active site residues. Both complexes demonstrated the metallic coordination between compound and arginine residue as well as copper ions within the active site. The comprehensive molecular insight gained from this study should be vital in understanding the binding mechanism morelloflavone- 7″- sulphate and sargaol. Moreover, these results will assist in the design of novel of metal ion dependent enzyme inhibitors as potential anti-hyper-pigmentation disorder therapies.

Keywords: hyper-pigmentation disorders, dyschromia African skin, morelloflavone- 7″- sulphate, sagoal

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Authors: Mouna Baassi, Mohamed Moussaoui, Hatim Soufi, Sanchaita RajkhowaI, Ashwani Sharma, Subrata Sinha, Said Belaaouad

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Human Immunodeficiency Virus type 1 protease (HIV-1 PR) is one of the most challenging targets of antiretroviral therapy used in the treatment of AIDS-infected people. The performance of protease inhibitors (PIs) is limited by the development of protease mutations that can promote resistance to the treatment. The current study was carried out using statistics and bioinformatics tools. A series of thirty-three compounds with known enzymatic inhibitory activities against HIV-1 protease was used in this paper to build a mathematical model relating the structure to the biological activity. These compounds were designed by software; their descriptors were computed using various tools, such as Gaussian, Chem3D, ChemSketch and MarvinSketch. Computational methods generated the best model based on its statistical parameters. The model’s applicability domain (AD) was elaborated. Furthermore, one compound has been proposed as efficient against HIV-1 protease with comparable biological activity to the existing ones; this drug candidate was evaluated using ADMET properties and Lipinski’s rule. Molecular Docking performed on Wild Type and Mutant Type HIV-1 proteases allowed the investigation of the interaction types displayed between the proteases and the ligands, Darunavir (DRV) and the new drug (ND). Molecular dynamics simulation was also used in order to investigate the complexes’ stability, allowing a comparative study of the performance of both ligands (DRV & ND). Our study suggested that the new molecule showed comparable results to that of Darunavir and may be used for further experimental studies. Our study may also be used as a pipeline to search and design new potential inhibitors of HIV-1 proteases.

Keywords: QSAR, ADMET properties, molecular docking, molecular dynamics simulation.

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Authors: Ewelina Nowak, Anna Wisla-Swider, Krzysztof Danel

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Aqueous suspensions of DNA were illuminated with linearly polarized visible light and ultraviolet for 5, 15, 20 and 40 h. In order to check the nature of modification, DNA interactions were characterized by FTIR spectroscopy. For each illuminated sample, weight average molecular weight and hydrodynamic radius were measured by high pressure size exclusion chromatography. Resulting optical changes for illuminated DNA were investigated using UV-Vis spectra and photoluminescent. Optical properties show potential application in sensors based on modified DNA. Then selected DNA-surfactant complexes were illuminated with electromagnetic radiation for 5h. Molecular structure, optical characteristic were examinated for obtained complexes. Illumination led to changes of complexes physicochemical properties as compared with native DNA. Observed changes were induced by rearrangement of the molecular structure of DNA chains.

Keywords: biopolymers, deoxyribonucleic acid, ionic liquids, linearly polarized visible light, ultraviolet

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Authors: F. S. Irwansyah, I. Farida, Y. Maulana

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Studying chemistry requires the ability to understand three levels of understanding in the form of macroscopic, submicroscopic and symbolic, but the lack of emphasis on the submicroscopic level leads to the understanding of chemical concepts becoming incomplete, due to the limitations of the tools capable of providing visualization of submicroscopic concepts. The purpose of this study describes the stages of making augmented reality learning media on the concept of molecular geometry and analyze the feasibility test result of augmented reality learning media on the concept of molecular geometry. This research uses Research and Development (R & D) method which produces a product of AR learning media on molecular geometry concept and test the effectiveness of the product. Research stages include concept analysis and learning indicators, design development, validation, feasibility, and limited testing. The stages of validation and limited trial are aimed to get feedback in the form of assessment, suggestion and improvement on learning aspect, material substance aspect, visual communication aspect and software engineering aspects and media feasibility in terms of media creation purpose to be used in learning. The results of the overall feasibility test obtained r-calculation 0,7-0,9 with the interpretation of high feasibility value, whereas the result of limited trial got the percentage of eligibility with the average value equal to 70,83-92,5%. This percentage indicates that AR's learning media product on the concept of molecular geometry, deserves to be used as a learning resource.

Keywords: android, augmented reality, chemical learning, geometry

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Authors: Saleh O. Allehabi, V. A. Dzubaa, V. V. Flambaum, Jiguang Li, A. V. Afanasjev, S. E. Agbemava

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Recently developed versions of the configuration method for open shells, configuration interaction with perturbation theory (CIPT), and configuration interaction with many-body perturbation theory (CI+MBPT) techniques are used to study the electronic structure of Er, Fm, and No atoms. Excitation energies of odd states connected to the even ground state by electric dipole transitions, the corresponding transition rates, isotope shift, hyperfine structure, ionization potentials, and static scalar polarizabilities are calculated. The way of extracting parameters of nuclear charge distribution beyond nuclear root mean square (RMS) radius, e.g., a parameter of quadrupole deformation β, is demonstrated. In nuclei with spin > 1/2, parameter β is extracted from the quadrupole hyperfine structure. With zero nuclear spin or spin 1/2, it is impossible since quadrupole zero, so a different method was developed. The measurements of at least two atomic transitions are needed to disentangle the contributions of the changes in deformation and nuclear RMS radius into field isotopic shift. This is important for testing nuclear theory and for searching for the hypothetical island of stability. Fm and No are heavy elements approaching the superheavy region, for which the experimental data are very poor, only seven lines for the Fm element and one line for the No element. Since Er and Fm have similar electronic structures, calculations for Er serve as a guide to the accuracy of the calculations. Twenty-eight new levels of Fm atom are reported.

Keywords: atomic spectra, electronic transitions, isotope effect, electron correlation calculations for atoms

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Authors: Abdul Majid, Alia Jabeen, Nimra Zulifqar

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The inorganic molecular crystal (IMCs) due to their unusual structure has grabbed a lot of attention due to anisotropy in crystal structure. The IMCs consist of the molecular structures joined together via weak forces. Therefore, a difference between the bonding between the inter-cage and intra-cage interactions exists. To look closely at the bonding and interactions, we investigated interactions between two cages of Sb2O3 structure. The interactions were characterized via Extended Transition State-Natural Orbital for Chemical Valence-method (ETS-NOCV), Natural Bond Orbitals (NBO) and Quantum Theory of Atoms in Molecules (QTAIM). The results revealed strong intra-cage covalent bonding while weak van der Waals (vdWs) interactions along inter-cages exits. This structure cannot be termed as layered material although they have anisotropy in bonding and presence of weak vdWs interactions but its bulk is termed as inorganic layered clusters. This is due to the fact that the free standing sheet/films with these materials are not possible. This type of structures may be the most feasible to be used for the system to deal with high pressures and stress bearing materials.

Keywords: inorganic molecular crystals, density functional theory, cages, interactions

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Authors: Hamna Hamid, Kashmala Zaman

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The aim of this study was to evaluate the relationship between self-efficacy, resilience, and social support among clinical psychologists, counselors, and teachers of special schools. The study also assesses the gender differences in self-efficacy, resilience, social support, and vicarious trauma and also vicarious trauma differences among three professions, i.e., clinical psychologists, counselors, and teachers of special schools. A sample of 150 women and 97 men were handed out a set questionnaire to complete: a General Self-Efficacy Scale, Brief Resilience Scale, Multidimensional Scale of Perceived Social Support, and Vicarious Trauma Scale. Results showed that there is a significant negative correlation between self-efficacy, resilience, and vicarious trauma. Women experience higher levels of vicarious trauma as compared to men. At the same time, clinical psychologists and counselors experience higher levels of vicarious trauma as compared to teachers of special schools. The moderation effect of social support is not significant towards resilience and vicarious trauma.

Keywords: self-efficacy, resilience, vicarious-trauma social-support, social support

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Authors: Jungkyun Im

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Nonsteroidal anti-inflammatory drugs (NSAIDs) are effective for relieving pain and reducing inflammation. They are nonselective inhibitors of two isoforms of COX, cyclooxygenase-1 (COX-1) and cyclooxygenase-2 (COX-2), and thereby inhibiting the production of hormone-like lipid compounds such as, prostaglandins and thromboxanes which cause inflammation, pain, fever, platelet aggregation, etc. In addition, recently there are many research articles reporting the neuroprotective effect of NSAIDs in neurodegenerative diseases, such as Alzheimer’s disease (AD) and Parkinson’s disease (PD). However, the clinical use of NSAIDs in these diseases is limited by low brain distribution. Therefore, in order to assist the in-depth investigation on the pharmaceutical mechanism of flurbiprofen in neuroprotection and to make flurbiprofen a more potent drug to prevent or alleviate neurodegenerative diseases, delivery of flurbiprofen to brain should be effective and sufficient amount of flurbiprofen must penetrate the BBB thus gaining access into the patient’s brain. We have recently developed several types of guanidine-rich molecular carriers with high molecular weights and good water solubility that readily cross the blood-brain barrier (BBB) and display efficient distributions in the mouse brain. The G8 (having eight guanidine groups) molecular carrier based on D-sorbitol was found to be very effective in delivering anticancer drugs to a mouse brain. In the present study, employing the same molecular carrier, we prepared the flurbiprofen conjugate and studied its BBB permeation by mouse tissue distribution study. Flurbiprofen was attached to a molecular carrier with a fluorescein probe and multiple terminal guanidiniums. The conjugate was found to internalize into live cells and readily cross the BBB to enter the mouse brain. Our novel synthetic flurbiprofen conjugate will hopefully delivery NSAIDs into brain, and is therefore applicable to the neurodegenerative diseases treatment or prevention.

Keywords: flurbiprofen, drug delivery, molecular carrier, organic synthesis

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Authors: Tsu-Hsu Yen

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The interfacial gas adsorption presents a frequent challenge and opportunity for micro-/nano-fluidic operation. In this study, we investigate the wettability, gas accumulation, and nanobubble formation on various homogeneous surface conditions by using MD simulation, including a series of 3D and quasi-2D argon-water-solid systems simulation. To precisely determine the wettability on various substrates, several indicators were calculated. Among these wettability indicators, the water PMF (potential of mean force) has the most correlation tendency with interfacial water molecular orientation than depletion layer width and droplet contact angle. The results reveal that the aggregation of argon molecules on substrates not only depending on the level of hydrophobicity but also determined by the competition between gas-solid and water-solid interaction as well as water molecular structure near the surface. In addition, the surface nanobubble is always observed coexisted with the gas enrichment layer. The water structure adjacent to water-gas and water-solid interfaces also plays an important factor in gas out-flux and gas aggregation, respectively. The quasi-2D simulation shows that only a slight difference in the curved argon-water interface from the plane interface which suggests no noticeable obstructing effect on gas outflux from the gas-water interfacial water networks.

Keywords: gas aggregation, interfacial nanobubble, molecular dynamics simulation, wettability

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Authors: Adel Al Hashlan

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Parent and family engagement plays a crucial role in supporting the success of students with special needs in educational settings. This paper explores the significance of parental involvement in special education, examining its impact on academic achievement, social-emotional development, and overall well-being. Meaningful collaboration between educators, parents, and families can promote positive outcomes for students with diverse learning needs. The study employs a mixed-methods approach, incorporating both qualitative and quantitative techniques. Data were collected through structured interviews, focus groups, and surveys involving students with special needs, their parents, and educators across diverse educational settings. The analysis identifies patterns, themes, and correlations to understand the impact of parent and family engagement on student outcomes. Major findings reveal that effective parent and family involvement initiatives, characterized by strong communication strategies, collaboration frameworks, and partnership-building approaches, significantly enhance students’ academic performance, social-emotional development, and overall well-being. The study also identifies common barriers to parental involvement, such as cultural differences and accessibility issues, and suggests strategies for overcoming these challenges. In conclusion, the study underscores the importance of systemic support and resource allocation to facilitate meaningful partnerships between schools and families. Ongoing research and professional development are crucial to enhancing the effectiveness of parent and family engagement initiatives in special education, ultimately maximizing student achievement and well-being.

Keywords: parental involvement, special education, student success, collaborative partnerships

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Authors: Ahmed Tamer AlMotasem, Jens Bergström, Anders Gåård, Pavel Krakhmalev, Thijs Jan Holleboom

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In sheet metal forming processes, accumulation and transfer of sheet material to tool surfaces, often referred to as galling, is the major cause of tool failure. Initiation of galling is assumed to occur due to local adhesive wear between two surfaces. Therefore, reducing adhesion between the tool and the work sheet has a great potential to improve the tool materials galling resistance. Experimental observations and theoretical studies show that the presence of primary micro-sized carbides and/or nitrides in alloyed steels may significantly improve galling resistance. Generally, decreased adhesion between the ceramic precipitates and the sheet material counter-surface are attributed as main reason to the latter observations. On the other hand, adhesion processes occur at an atomic scale and, hence, fundamental understanding of galling can be obtained via atomic scale simulations. In the present study, molecular dynamics simulations are used, with utilizing second nearest neighbor embedded atom method potential to investigate the influence of nano-sized cementite precipitates embedded in tool atoms. The main aim of the simulations is to gain new fundamental knowledge on galling initiation mechanisms. Two tool/work piece configurations, iron/iron and iron-cementite/iron, are studied under dry sliding conditions. We find that the average frictional force decreases whereas the normal force increases for the iron-cementite/iron system, in comparison to the iron/iron configuration. Moreover, the average friction coefficient between the tool/work-piece decreases by about 10 % for the iron-cementite/iron case. The increase of the normal force in the case of iron-cementite/iron system may be attributed to the high stiffness of cementite compared to bcc iron. In order to qualitatively explain the effect of cementite on adhesion, the adhesion force between self-mated iron/iron and cementite/iron surfaces has been determined and we found that iron/cementite surface exhibits lower adhesive force than that of iron-iron surface. The variation of adhesion force with temperature was investigated up to 600 K and we found that the adhesive force, generally, decreases with increasing temperature. Structural analyses show that plastic deformation is the main deformation mechanism of the work-piece, accompanied with dislocations generation.

Keywords: adhesion, cementite, galling, molecular dynamics

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Authors: Amit Chaudhary, B. S. Yadav, P. K. Maurya, A. M., S. Srivastava, S. Singh, A. Mani

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Cold shock protein A (CspA) is major cold inducible protein present in Escherichia coli. The protein is involved in stabilizing secondary structure of RNA by working as chaperone during cold temperature. Two RNA binding motifs play key role in the stabilizing activity. This study aimed to investigate implications of low temperature on structure and RNA binding activity of E. coli CspA. Molecular dynamics simulations were performed to compare the stability of the protein at 37°C and 10 °C. The protein was mutated at RNA binding motifs and docked with RNA to assess the stability of both complexes. Results suggest that CspA as well as CspA-RNA complex is more stable at low temperature. It was also confirmed that RNP1 and RNP2 play key role in RNA binding.

Keywords: CspA, homology modelling, mutation, molecular dynamics simulation

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Authors: Wael Al-Kouz

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Numerical simulations to study heat transfer and flow characteristics of mixed convection for rarefied gas in a square enclosure are utilized. Effect of the geometry in terms of the location of the inlet and exit openings are investigated. Moreover, effect of Knudsen number on the flow and heat transfer characteristics is illustrated and discussed. Results of the simulations show that there is a configuration that yields better heat transfer. This configuration is found to be the geometry in which the inlet opening is in the top left corner and the exit opening is at the bottom right corner. In addition, it is found that by increasing Knudsen number, Nusselt number will decrease.

Keywords: Knudsen number, mixed convection, rarefied gas, square enclosure

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Authors: Irlana C. do Mar, Thayna A. Ferreira, Dayane S. Rezende, Bruno A. M. Figueira, José M. R. Mercury

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This work presents a low-cost Mn starting material to synthesis manganese oxide octahedral molecular sieve with Mg²⁺ in the tunnel (Mg-OMS-1), based on the Mn residues from Carajás Mineral Province (Amazon, Brazil). After hydrothermal and cation exchange procedures, the Mn residues transformed to a single phase, Mg-OMS-1. The raw material and the synthesis processes were analyzed by means of X-ray diffraction (XRD), Scanning electron microscopy (SEM) and Infrared spectroscopy (FTIR). The tunnel structure was synthesized hydrothermally at 180 °C for three days without impurities. According to the XRD analysis, the formation of crystalline Mg-OMS-1 was identified through reflections at 9.8º, 12º and 18º (2θ), as well as a thermal stability around 300 ºC. The SEM analysis indicated that the final product presents good crystallinity with a homogeneous size. In addition, an intense and diagnostic FTIR band was identified at 515 cm⁻¹ related to the MnO₆ octahedral stretching vibrations.

Keywords: Mn residues , Octahedral Molecular Sieve, Synthesis, Characterization

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Authors: Riccardo Zanni, Maria Galvez-Llompart, Ramon Garcia-Domenech, Jorge Galvez

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Biopesticides, such as naturally occurring chemicals, pheromones, fungi, bacteria and insect predators are often a winning choice in crop protection because of their environmental friendly profile. They are considered to have lower toxicity than traditional pesticides. After almost a century of pesticides use, resistances to traditional insecticides are wide spread, while those to bioinsecticides have raised less attention, and resistance management is frequently neglected. This seems to be a crucial mistake since resistances have already occurred for many marketed biopesticides. With an eye to the future, we present here a selection of new natural occurring chemicals as potential bioinsecticides. The molecules were selected using a consolidated mathematical paradigm called molecular topology. Several QSAR equations were depicted and subsequently applied for the virtual screening of hundred thousands molecules of natural origin, which resulted in the selection of new potential bioinsecticides. The most innovative aspect of this work does not only reside in the importance of the identification of new molecules overcoming biopesticides’ resistances, but on the possibility to promote shared knowledge in the field of green chemistry through this unique in silico discipline named molecular topology.

Keywords: green chemistry, QSAR, molecular topology, biopesticide

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Authors: Tokuei Sako

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The ground and low-lying singly-excited states of He and He-like atomic ions have been studied by the Full Configuration Interaction (FCI) method focusing on the angular correlation between two electrons in the studied systems. The two-electron angle density distribution obtained by integrating the square-modulus of the FCI wave function over the coordinates other than the interelectronic angle shows a distinct trend between the singlet-triplet pair of states for different values of the nuclear charge Zn. Further, both of these singlet and triplet distributions tend to show an increasingly stronger dependence on the interelectronic angle as Zn increases, in contrast to the well-known fact that the correlation energy approaches towards zero for increasing Zn. This controversial observation has been rationalized on the basis of the recently introduced concept of so-called conjugate Fermi holes.

Keywords: He-like systems, angular correlation, configuration interaction wave function, conjugate Fermi hole

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Authors: Abdelbasit Gadour

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This study explores the function of schools’ psychosocial services within Libyan mainstream schools in relation to children’s special educational needs (SEN). This is with the aim to examine the role of school social workers and psychologists in the assessment procedure of children with special educational needs. A semi-structured interview was used in this study, with 21 professionals working in the schools’ psychosocial services, of whom thirteen were school social workers (SSWs) and eight were school psychologists (SPs). The results of the interviews with SSWs and SPs provided insights into how SEN children are identified, assessed, and dealt with by school professionals. It appears from the results that what constitutes a problem has not changed significantly, and the link between learning difficulties and behavioral difficulties is also evident from this study. Children with behavior difficulties are more likely to be referred to school psychosocial services than children with learning difficulties. Yet, it is not clear from the interviews with SSWs and SPs whether children are excluded merely because of their behavior problems. Instead, they would surely be expelled from the school if they failed academically. Furthermore, the interviews with SSWs and SPs yield a rather unusual source accountable for children’s SEN; school-related difficulties were a major factor in which almost all participants attributed children’s learning and behavior problems to teachers’ deficiencies, followed by school lack of resources.

Keywords: psychologist, school, social workers, special education

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Authors: Sumayyah Qaed J. Alsulami

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English as a foreign language (EFL) in Saudi Arabia is still new and evolving. Recently, many of the university language centres that provide intensive and mandatory English courses for the preparatory-year students have been working to develop English teaching. These centres emphasise teaching using 'special editions' textbooks for Saudi students. While the government has been working to provide social and economic policies that intend to open up and communicate widely with the world, there is a need to educate Saudi citizens to be aware and understand others in order to promote tolerance and accept others, especially in a conservative culture like Saudi Arabia. In this study, the data will be English teachers’ views on teaching culture using the special edition textbooks that will be conducted by semi-structured interviews. Teachers’ views will manifest to what extent these textbooks are used interculturally to teach the students.

Keywords: EFL, intercultural teaching, teachers' views, textbooks

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Authors: Merouane Salhi, Toufik Zebbiche, Omar Abada

Abstract:

When the stagnation pressure of perfect gas increases, the specific heat and their ratio do not remain constant anymore and start to vary with this pressure. The gas does not remain perfect. Its state equation change and it becomes a real gas. In this case, the effects of molecular size and inter molecular attraction forces intervene to correct the state equation. The aim of this work is to show and discuss the effect of stagnation pressure on supersonic thermo dynamical, physical and geometrical flow parameters, to find a general case for real gas. With the assumptions that Berthelot’s state equation accounts for molecular size and inter molecular force effects, expressions are developed for analyzing supersonic flow for thermally and calorically imperfect gas lower than the dissociation molecules threshold. The designs parameters for supersonic nozzle like thrust coefficient depend directly on stagnation parameters of the combustion chamber. The application is for air. A computation of error is made in this case to give a limit of perfect gas model compared to real gas model.

Keywords: supersonic flow, real gas model, Berthelot’s state equation, Simpson’s method, condensation function, stagnation pressure

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Authors: Mahsa Mousavi, Hamid Reza Pourshaghaghi, Mohammad Tahghighi, Henk Corporaal

Abstract:

Recently, Statistic Random-Access Memory-based (SRAM-based) Field-Programmable Gate Arrays (FPGAs) are widely used in aeronautics and space systems where high dependability is demanded and considered as a mandatory requirement. Since design’s circuit is stored in configuration memory in SRAM-based FPGAs; they are very sensitive to Single Event Upsets (SEUs). In addition, the adverse effects of SEUs on the electronics used in space are much higher than in the Earth. Thus, developing fault tolerant techniques play crucial roles for the use of SRAM-based FPGAs in space. However, fault tolerance techniques introduce additional penalties in system parameters, e.g., area, power, performance and design time. In this paper, an accurate estimation of configuration memory vulnerability to SEUs is proposed for approximate-tolerant applications. This vulnerability estimation is highly required for compromising between the overhead introduced by fault tolerance techniques and system robustness. In this paper, we study applications in which the exact final output value is not necessarily always a concern meaning that some of the SEU-induced changes in output values are negligible. We therefore define and propose Approximate-based Configuration Memory Vulnerability Factor (ACMVF) estimation to avoid overestimating configuration memory vulnerability to SEUs. In this paper, we assess the vulnerability of configuration memory by injecting SEUs in configuration memory bits and comparing the output values of a given circuit in presence of SEUs with expected correct output. In spite of conventional vulnerability factor calculation methods, which accounts any deviations from the expected value as failures, in our proposed method a threshold margin is considered depending on user-case applications. Given the proposed threshold margin in our model, a failure occurs only when the difference between the erroneous output value and the expected output value is more than this margin. The ACMVF is subsequently calculated by acquiring the ratio of failures with respect to the total number of SEU injections. In our paper, a test-bench for emulating SEUs and calculating ACMVF is implemented on Zynq-7000 FPGA platform. This system makes use of the Single Event Mitigation (SEM) IP core to inject SEUs into configuration memory bits of the target design implemented in Zynq-7000 FPGA. Experimental results for 32-bit adder show that, when 1% to 10% deviation from correct output is considered, the counted failures number is reduced 41% to 59% compared with the failures number counted by conventional vulnerability factor calculation. It means that estimation accuracy of the configuration memory vulnerability to SEUs is improved up to 58% in the case that 10% deviation is acceptable in output results. Note that less than 10% deviation in addition result is reasonably tolerable for many applications in approximate computing domain such as Convolutional Neural Network (CNN).

Keywords: fault tolerance, FPGA, single event upset, approximate computing

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Authors: Zeeshan Ahmed, Ajinkya Sarode, Pratik Basarkar, Atul Bhargav, Debjyoti Banerjee

Abstract:

The use of CO₂ in oil recovery and in CO₂ capture and storage is gaining traction in recent years. These applications involve heat transfer between CO₂ and the base fluid, and hence, there arises a need to improve the thermal conductivity of CO₂ to increase the process efficiency and reduce cost. One way to improve the thermal conductivity is through nanoparticle addition in the base fluid. The nanofluid model in this study consisted of copper (Cu) nanoparticles in varying concentrations with CO₂ as a base fluid. No experimental data are available on thermal conductivity of CO₂ based nanofluid. Molecular dynamics (MD) simulations are an increasingly adopted tool to perform preliminary assessments of nanoparticle (NP) fluid interactions. In this study, the effect of the formation of a nanolayer (or molecular layering) at the gas-solid interface on thermal conductivity is investigated using equilibrium MD simulations by varying NP diameter and keeping the volume fraction (1.413%) of nanofluid constant to check the diameter effect of NP on the nanolayer and thermal conductivity. A dense semi-solid fluid layer was seen to be formed at the NP-gas interface, and the thickness increases with increase in particle diameter, which also moves with the NP Brownian motion. Density distribution has been done to see the effect of nanolayer, and its thickness around the NP. These findings are extremely beneficial, especially to industries employed in oil recovery as increased thermal conductivity of CO₂ will lead to enhanced oil recovery and thermal energy storage.

Keywords: copper-CO2 nanofluid, molecular dynamics simulation, molecular interfacial layer, thermal conductivity

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Authors: Jarmila Zolnova, Lucia Hrebenarova, Veronika Palkova

Abstract:

The interconnections between supportive sources of authorities at school and students have been proved. Lacking research in this field in Slovakia translates into absenting perception of social support by students with special educational needs. The aim of this paper (presented by the poster) is to reveal and interpret the perception of frequency and importance of authorities at school from students' perspective. The sample included 718 students aged 10 years and 1 month on average. Eighty nine students of this count were students with special educational needs. Data were obtained from the Child and Adolescent Social Support Scale (CASSS) for students. Mutual relations between teachers acting as the source of support and students were not significant. Neither was significant the support of other school employees. Both groups of students assessed the frequency and importance of social support from teachers more positively than the support from other school employees.

Keywords: intact student, pedagogue, pupil with special education needs, school employee, social support

Procedia PDF Downloads 345