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

Authors: Rajandeep Kaur, Rajeev Gupta

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Background: Chronic myeloid leukemia (CML) is the most common leukaemia in India. The annual incidence of chronic myeloid leukemia in India was originally reported to be 0.8 to 2.2 per 1,00,000 population. CML is a clonal disorder that is usually easily diagnosed because the leukemic cells of more than 95% of patients have a distinctive cytogenetic abnormality, the Philadelphia chromosome (Ph1). The approval of tyrosine kinase inhibitors (TKIs), which target BCR-ABL1 kinase activity, has significantly reduced the mortality rate associated with chronic myeloid leukemia (CML) and revolutionized treatment. Material and Methods: 80 diagnosed cases of CML were taken. Investigations were done. Bone marrow and molecular studies were also done and with EUTOS, patients were stratified into low and high-risk groups and then treatment with Imatinib was given to all patients and the molecular response was evaluated at 6 months and 12 months follow up with BCR-ABL by RT-PCR quantitative assay. Results: In the study population, out of 80 patients in the study population, 40 were females and 40 were males, with M: F is 1:1. Out of total 80 patients’ maximum patients (54) were in 31-60 years age group. Our study showed a most common symptom of presentation is abdominal discomfort followed by fever. Out of the total 80 patients, 25 (31.3%) patients had high EUTOS scores and 55 (68.8%) patients had low EUTOS scores. On 6 months follow up 36.3% of patients had Complete Molecular Response, 16.3% of patients had Major Molecular Response and 47.5% of patients had No Molecular Response but on 12 months follow up 71.3% of patients had Complete Molecular Response, 16.25% of patients had Major Molecular Response and 12.5% patients had No Molecular Response. Conclusion: In this study, we found a significant correlation between EUTOS score and Molecular response at 6 months and 12 months follow up after Imatinib therapy.

Keywords: chronic myeloid leukemia, European treatment and outcome study score, hematological response, molecular response, tyrosine kinase inhibitor

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Authors: Klara Królewiak-Detsi, Anna Orylska, Anna Gorgolewska, Marta Boczkowska, Agata Graczykowska

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This study investigates the communication between students and teachers in inclusive education in Poland. Specifically, we examine the communication and interaction of students with special educational needs during online learning compared to traditional face-to-face instruction. Our research questions are (1) how children with special educational needs communicate with their teachers and peers during online learning, and (2) what strategies can improve their communication skills. We conducted five focus groups with: (1) 55 children with special educational needs, (2) 65 typically developing pupils, (3) 28 professionals (psychologists and special education therapists), (4) 16 teachers, and (5) 16 parents of children with special educational needs. Our analysis focused on primary schools and used thematic analysis according to the 6-step procedure of Braun and Clarke. Our findings reveal that children with disabilities faced more difficulties communicating and interacting with others online than in face-to-face lessons. The online tools used for education were not adapted to the needs of children with disabilities, and schools lacked clear guidelines on how to pursue inclusive education online. Based on the results, we offer recommendations for online communication training and tools that are dedicated to children with special educational needs. Additionally, our results demonstrate that typically developing pupils are better in interpersonal relations and more often and effectively use social support. Children with special educational needs had similar emotional and communication challenges compared to their typically developing peers. In conclusion, our study highlights the importance of providing adequate support for the online education of children with special educational needs in inclusive classrooms.

Keywords: Inclusive education, Special educational needs, Social skills development, Online communication

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Authors: Zoran Herceg, Višnja Stulić, Anet Režek Jambrak, Tomislava Vukušić

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Electrical discharge plasma is a new non-thermal processing technique which is used for the inactivation of contaminating and hazardous microbes in liquids. Plasma is a source of different antimicrobial species including UV photons, charged particles, and reactive species such as superoxide, hydroxyl radicals, nitric oxide and ozone. Escherichia coli was studied as foodborne pathogen. The aim of this work was to examine inactivation effects of electrical discharge plasma treatment on the Escherichia coli MG 1655 in pure culture. Two types of plasma configuration and polarity were used. First configuration was with titanium wire as high voltage needle and another with medical stainless steel needle used to form bubbles in treated volume and titanium wire as high voltage needle. Model solution samples were inoculated with Escerichia coli MG 1655 and treated by electrical discharge plasma at treatment time of 5 and 10 min, and frequency of 60, 90 and 120 Hz. With the first configuration after 5 minutes of treatment at frequency of 120 Hz the inactivation rate was 1.3 log₁₀ reduction and after 10 minutes of treatment the inactivation rate was 3.0 log₁₀ reduction. At the frequency of 90 Hz after 10 minutes inactivation rate was 1.3 log₁₀ reduction. With the second configuration after 5 minutes of treatment at frequency of 120 Hz the inactivation rate was 1.2 log₁₀ reduction and after 10 minutes of treatment the inactivation rate was also 3.0 log₁₀ reduction. In this work it was also examined the formation of biofilm, nucleotide and protein leakage at 260/280 nm, before and after treatment and recuperation of treated samples. Further optimization of method is needed to understand mechanism of inactivation.

Keywords: electrical discharge plasma, escherichia coli MG 1655, inactivation, point-to-plate electrode configuration

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Authors: Mahsa Fathollahzadeh

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The quick advancement of nanotechnology necessitates the creation of innovative theoretical approaches to elucidate complex experimental findings and forecast novel capabilities of nanodevices. Therefore, over the past ten years, a difficult task in quantum chemistry has been comprehending electron and spin transport in molecular devices. This thorough evaluation presents a comprehensive overview of current research and its status in the field of molecular electronics, emphasizing the theoretical applications to various device types and including a brief introduction to theoretical methods and their practical implementation plan. The subject matter includes a variety of molecular mechanisms like molecular cables, diodes, transistors, electrical and visual switches, nano detectors, magnetic valve gadgets, inverse electrical resistance gadgets, and electron tunneling exploration. The text discusses both the constraints of the method presented and the potential strategies to address them, with a total of 183 references.

Keywords: chemistry, nanotechnology, quantum, molecule, spin

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Authors: Sergio Alejandro Cuevas, Catherine Etchebest, Fernando Luis Barroso Da Silva

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The flavivirus genus has several organisms responsible for generating various diseases in humans. Special in Brazil, Zika (ZIKV), Dengue (DENV) and Yellow Fever (YFV) viruses have raised great health concerns due to the high number of cases affecting the area during the last years. Diagnostic is still a difficult issue since the clinical symptoms are highly similar. The understanding of their common structural/dynamical and biomolecular interactions features and differences might suggest alternative strategies towards differential serological diagnostics and therapeutic intervention. Due to their immunogenicity, the primary focus of this study was on the ZIKV, DENV and YFV non-structural proteins 1 (NS1) protein. By means of computational studies, we calculated the main physical chemical properties of this protein from different strains that are directly responsible for the biomolecular interactions and, therefore, can be related to the differential infectivity of the strains. We also mapped the electrostatic differences at both the sequence and structural levels for the strains from Uganda to Brazil that could suggest possible molecular mechanisms for the increase of the virulence of ZIKV. It is interesting to note that despite the small changes in the protein sequence due to the high sequence identity among the studied strains, the electrostatic properties are strongly impacted by the pH which also impact on their biomolecular interactions with partners and, consequently, the molecular viral biology. African and Asian strains are distinguishable. Exploring the interfaces used by NS1 to self-associate in different oligomeric states, and to interact with membranes and the antibody, we could map the strategy used by the ZIKV during its evolutionary process. This indicates possible molecular mechanisms that can explain the different immunological response. By the comparison with the known antibody structure available for the West Nile virus, we demonstrated that the antibody would have difficulties to neutralize the NS1 from the Brazilian strain. The present study also opens up perspectives to computationally design high specificity antibodies.

Keywords: zika, biomolecular interactions, electrostatic interactions, molecular mechanisms

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Authors: Muhammad Umer, Aishwariya Giri, Umaiyma Rakha

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Mimicked from the humpback whale flippers, the application of tubercle technology is seen to be particularly advantageous at high angles of attack. This particular advantage is of paramount importance when it comes to structures producing lift at high angles of attack. This characteristic of the technology makes it ideal for horizontal stabilizers and selecting the same as the subject of study to identify and exploit the advantage highlighted by researchers on airfoils, this project aims in establishing a foundation for the application of the bio-mimicked technology on an existing aircraft. Using a baseline and 2 tubercle configuration integrated models, the project targets to achieve the twin aim of highlighting the possibility and merits over the base model and also choosing the right configuration in providing the best characteristic suitable for high angles of attack. To facilitate this study, the required models are generated using Solidworks followed by trials in a virtual aerodynamic environment using Fluent in Ansys for resolving the project objectives. Following a structured plan, the aim is to initially identify the advantages mathematically and then selecting the optimal configuration, simulate the end configuration at angles mimicking the actual operation envelope for the particular structure. Upon simulating the baseline configuration at various angles of attack, the stall angle was determined to be 22 degrees. Thus, the tubercle configurations will be simulated and compared at 4 different angles of attacks: 0, 10, 20, and 24. Further, after providing the optimum configuration of horizontal stabilizers, this study aims at the integration of aircraft structure so that the results better imply the end deliverables of real life application. This draws the project scope closer at this point into longitudinal static stability considerations and improvements in the manoeuvrability characteristics. The objective of the study is to achieve a complete overview ready for real life application with marked benefits obtainable from bio morphing of the tubercle technology.

Keywords: flow simulation, horizontal stabilizer, stability enhancement, tubercle

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Authors: Sanja O. Podunavac-Kuzmanović, Lidija R. Jevrić, Strahinja Z. Kovačević

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Benzimidazoles are a group of compounds with significant antibacterial, antifungal and anticancer activity. The studied compounds consist of the main benzimidazole structure with different combinations of substituens. This study is based on the two-dimensional and three-dimensional molecular modeling and calculation of molecular descriptors (physicochemical and lipophilicity descriptors) of structurally diverse benzimidazoles. Molecular modeling was carried out by using ChemBio3D Ultra version 14.0 software. The obtained 3D models were subjected to energy minimization using molecular mechanics force field method (MM2). The cutoff for structure optimization was set at a gradient of 0.1 kcal/Åmol. The obtained set of molecular descriptors was used in principal component analysis (PCA) of possible similarities and dissimilarities among the studied derivatives. After the molecular modeling, the quantitative structure-property relationship (QSPR) analysis was applied in order to get the mathematical models which can be used in prediction of pKb values of structurally similar benzimidazoles. The obtained models are based on statistically valid multiple linear regression (MLR) equations. The calculated cross-validation parameters indicate the high prediction ability of the established QSPR models. This study is financially supported by COST action CM1306 and the project No. 114-451-347/2015-02, financially supported by the Provincial Secretariat for Science and Technological Development of Vojvodina.

Keywords: benzimidazoles, chemometrics, molecular modeling, molecular descriptors, QSPR

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Authors: Shreyansh Bharadwaj, Raghavendra Kollipara, Sijoy C. D., R. K. Mittal

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Utilizing the Lorentz force to propel an electrically conductive plunger through a solenoid represents a fundamental application in electromagnetism. The parameters of the solenoid significantly influence the force exerted on the plunger, impacting its response. A parametric study has been done to understand the effect of these parameters on the force acting on the plunger. This study is done to determine the most optimal combination of parameters to obtain the fast response. Analysis has been carried out using an algorithm capable of simulating the scenario of a plunger undergoing acceleration within a solenoid. Authors have conducted an analysis focusing on several key configuration parameters of the solenoid. These parameters include the inter-layer gap (in the case of a multi-turn solenoid), different conductor diameters, varying numbers of turns, and diverse numbers of layers. Primary objective of this paper is to discern how alterations in these parameters affect the force applied to the plunger. Through extensive numerical simulations, a dataset has been generated and utilized to construct informative plots. These plots provide visual representations of the relationships between the solenoid configuration parameters and the resulting force exerted on the plunger, which can further be used to deduce scaling laws. This research endeavors to offer valuable insights into optimizing solenoid configurations for enhanced electromagnetic acceleration, thereby contributing to advancements in electromagnetic propulsion technology.

Keywords: Lorentz force, solenoid configuration, electromagnetic acceleration, parametric analysis, simulation

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Authors: Jannes Quer, Amir Niknejad, Marcus Weber

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Computational Drug Design is often based on Molecular Dynamics simulations of molecular systems. Molecular Dynamics can be used to simulate, e.g., the binding and unbinding event of a small drug-like molecule with regard to the active site of an enzyme or a receptor. However, the time-scale of the overall binding event is many orders of magnitude longer than the time-scale of simulation. Thus, there is a need to speed-up molecular simulations. In order to speed up simulations, the molecular dynamics trajectories have to be ”steared” out of local minimizers of the potential energy surface – the so-called metastabilities – of the molecular system. Increasing the kinetic energy (temperature) is one possibility to accelerate simulated processes. However, with temperature the entropy of the molecular system increases, too. But this kind ”stearing” is not directed enough to stear the molecule out of the minimum toward the saddle point. In this article, we give a new mathematical idea, how a potential energy surface can be changed in such a way, that entropy is kept under control while the trajectories are still steared out of the metastabilities. In order to compute the unsteared transition behaviour based on a steared simulation, we propose to use extrapolation methods. In the end we mathematically show, that our method accelerates the simulations along the direction, in which the curvature of the potential energy surface changes the most, i.e., from local minimizers towards saddle points.

Keywords: extrapolation, Eyring-Kramers, metastability, multilevel sampling

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Authors: A. Azari, S. S. K. Seyyedi

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One of the unaddressed and open challenges in the nano-networking is the characteristics of noise. The previous analysis, however, has concentrated on end-to-end communication model with no separate modelings for propagation channel and noise. By considering a separate signal propagation and noise model, the design and implementation of an optimum receiver will be much easier. In this paper, we justify consideration of a separate additive Gaussian noise model of a nano-communication system based on the molecular communication channel for which are applicable for MSK and MOSK modulation schemes. The presented noise analysis is based on the Brownian motion process, and advection molecular statistics, where the received random signal has a probability density function whose mean is equal to the mean number of the received molecules. Finally, the justification of received signal magnitude being uncorrelated with additive non-stationary white noise is provided.

Keywords: molecular, noise, diffusion, channel

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Authors: Luigi Iannacci

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This study critically explores how disability and disability are presently and problematically configured within education. As such, pedagogies, discourses, and practices that shape this configuration are examined to forward a reconceptualization of disability as it relates to education and the inclusion of students with special needs in mainstream classroom contexts. The study examines how the dominant medical/deficit model of disability positions students with special needs and advocates for a shift towards a social/critical model of disability as applied to education and classrooms. This is demonstrated through a critical look at how language, processes, and ‘interventions’ name and address deficits people who have a disability are presumed to have and, as such, conceptualize these deficits as inherent flaws that are in need of ‘fixing.’ The study will demonstrate the necessary shifts in thinking, language and practice required to forward a critical/social model of disability. The ultimate aim of this research is to offer a much-needed reconceptualization of inclusion that recognizes disability as epistemology, identity, and diversity through a critical exploration of dominant discourses that impact language, policy, instruction and ultimately, the experiences students with disabilities have within mainstream classrooms. The presentation seeks to explore disability as neurodiversity and therefore elucidate how people with disabilities can demonstrate these ways of knowing within inclusive education that avoids superficial approaches that are not responsive to their needs. This research is, therefore, of interest and use to educators teaching at the elementary, secondary, and in-service levels as well as graduate students and scholars working in the areas of inclusion, special education, and literacy. Ultimately the presentation attempts to foster a social justice and human rights-focused approach to inclusion that is responsive to students with disabilities and, as such ensures a reconceptualization of present language, understandings and practices that continue to configure disability in problematic ways.

Keywords: inclusion, disability, critical approach, social justice

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Authors: Wasim Ahmad, Bir Singh Chavan, Nazli Ahmad

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Objectives: The present investigation is an attempt to find out the efficacy of training the special educators on promoting self-determination among individuals with intellectual disability. Methods: The study equipped the special educators with necessary skills and knowledge to train individuals with the intellectual disability for practicing self-determination. Subjects: Special educators (N=25) were selected for training on self-determination among individuals with intellectual disability. After receiving the training, (N=50) individuals with an intellectual disability were selected and intervened by the trained special educators. Tool: Self-Determination Scale for Adults with Mild Mental Retardation (SDSAMR) developed by Keshwal and Thressiakutty (2010) has been used. It’s a reliable and valid tool used by many researchers. It has 36 items distributed in five domains namely: personal management, community participation, recreation and leisure time, choice making and problem solving. Analysis: The collected data was analyzed using the statistical techniques such as t-test, ANCOVA, and Posthoc Tuckey test. Results: The findings of the study reveal that there is a significant difference at 1% level in the pre and post tests mean scores (t-15.56) of self-determination concepts among the special educators. This indicates that the training enhanced the performance of special educators on the concept of self-determination among individuals with intellectual disability. The study also reveals that the training received on transition planning by the special educators found to be effective because they were able to practice the concept by imparting and training the individuals with intellectual disability to if determined. The results show that there was a significant difference at 1% level in the pre and post tests mean scores (t-16.61) of self-determination among individuals with intellectual disability. Conclusion: To conclude it can be said that the training has a remarkable impact on the performance of the individuals with intellectual disability on self-determination.

Keywords: experiment, individuals with intellectual disability, self-determination, special educators

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Authors: Abdul Hadi Butt, Asfandyar Arshad

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The purpose of this paper is to study the thrust variation in different configurations of clustered nozzles. It involves the design and analysis of clustered configuration of nozzles using Ansys fluent. Clustered nozzles with different configurations are simulated and compared on basis of effective exhaust thrust. Mixing length for the flow interaction is also calculated. Further clustered configurations are analyzed over different altitudes. An optimum value of the thrust among different configurations is proposed at the end of comparisons.

Keywords: CD nozzle, cluster, thrust, fluent, ANSYS

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Authors: Paweł Stączek, Tomasz Plech, Aleksandra Strzelczyk, Katarzyna Dzitko, Monika Wujec, Edyta Kuśmierz, Piotr Paneth, Agata Paneth

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In this contribution, we will describe the inhibitory potency of nine thiosemicarbazide derivatives against bacterial type IIA topoisomerases, their antibacterial profile, and molecular modeling evaluation. We have found that one of the tested compounds, 4-benzoyl-1-(2-methyl-furan-3-ylcarbonyl) thiosemicarbazide, remarkably inhibits the activity of S. aureus DNA gyrase with the IC50 below 5 μM. Besides, this compound displays antibacterial activity on Staphylococcus spp. and E. faecalis at non-cytotoxic concentrations in mammalian cells, with minimal inhibitory concentrations (MICs) values at 25 μg/mL. Based on the enzymatic and molecular modeling studies we propose two factors, i.e. geometry of molecule and hydrophobic/hydrophilic balance as important molecular properties for developing thiosemicarbazide derivatives as potent Staphylococcus aureus DNA gyrase inhibitors.

Keywords: bioactivity, drug design, topoisomerase, molecular modeling

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Authors: Mohammad Saleem, Mujahid Kamran

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It is shown that causality, the principle that cause must precede effect, leads inter alia, to highly significant result that the velocity of a material particle cannot be even equal to that of light. Consequently, combined with special relativity, it leads to the conclusion that material particles of zero rest mass cannot exist in nature. Thus, causality, a principle without which nature would be incomprehensible, combined with special relativity, forbids the existence of material particles of zero rest mass. For instance, the neutrinos, as is now known, are material particles of non-zero rest mass. The situation changes when we consider the gauge particles. In fact, when the principle of causality was proposed, the concept of gauge particles had not yet been introduced. Now we know that photon, a gauge particle with zero rest mass does exist in nature. Therefore, principle of causality, as generally stated, is valid only for material particles. For gauge particles, in order to make the statement of causality consistent with experiment, it has to be modified: The cause should either precede or be simultaneous with the effect. Combined with special relativity, it allows gauge particles of zero rest mass.

Keywords: causality, gauge particles, material particles, special relativity

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Authors: Chaoyan Huang, Hongxia Zheng

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For deep space exploration and long duration interplanetary manned missions, protection of astronauts from cosmic radiation is an unavoidable problem. However, passive shielding can be little effective for protecting particles which energies are greater than 1GeV/nucleon. In this study, active magnetic protection method is adopted. Taking into account the structure and size of the end-cap, eight shielding magnetic field configurations are designed based on the Hoffman configuration. The shielding effect of shielding magnetic field structure, intensity B and thickness L on H particles with 2GeV energy is compared by test particle simulation. The result shows that the shielding effect is better with the linear type magnetic field structure in the end-cap region. Furthermore, two magnetic field configurations with better shielding effect are investigated through H and He galactic cosmic spectra. And the shielding effect of the linear type configuration adopted in the barrel and end-cap regions is best.

Keywords: galactic cosmic rays, active protection, shielding magnetic field configuration, shielding effect

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Authors: Masood Abdollahi, Seyed Naser Moghaddas Tafreshi

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Expanded polystyrene (EPS) geofoam is a cellular geosynthetic material that can be used to protect lifelines (e.g. pipelines, electricity cables, etc.) below ground. Post and beam system is the most recent configuration of EPS blocks which can be implemented for this purpose. It provides a void space atop lifelines which allows settlement of the loading surface with imposing no pressure on the lifelines system. This paper investigates the efficiency of the configuration of post-beam system subjected to static loading. To evaluate the soil surface settlement, beam deformation and transferred pressure over the beam, laboratory tests using two different densities for EPS blocks are conducted. The effect of geogrid-reinforcing the cover soil on system response is also investigated. The experimental results show favorable performance of EPS post and beam configuration in protecting underground lifelines. 

Keywords: beam deformation, EPS block, laboratory test, post-Beam system, soil surface settlement

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Authors: Mircea I. Pastrav, Cornelia Baera, Florea Dinu

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A different concept for designing and detailing of reinforced concrete precast frame structures is analyzed in this paper. The new detailing of the joints derives from the special hybrid moment frame joints. The special reinforcements of this alternative detailing, named modified special hybrid joint, are bondless with respect to both column and beams. Full scale tests were performed on a plan model, which represents a part of 5 story structure, cropped in the middle of the beams and columns spans. Theoretical approach was developed, based on testing results on twice repaired model, subjected to lateral seismic type loading. Discussion regarding the modified special hybrid joint behavior and further on widening research needed concludes the presentation.

Keywords: modified hybrid joint, repair, seismic loading type, acceptance criteria

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Authors: Hongtao Zhu, Dezhi Sun

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Nitrogen and phosphorus are essential nutrients for biomass growth. But excessive nitrogen and phosphorus can contribute to accelerated eutrophication of lakes and rivers. Constructed wetland is an efficient and eco-friendly wastewater treatment technology with low operating cost and low-energy consumption. Because of high affinity with ammonium ion, zeolite, as a common substrate, is applied in constructed wetlands worldwide. Another substrate seen commonly for constructed wetlands is steel slag, which has high contents of Ca, Al, or Fe, and possesses a strong affinity with phosphate. Due to the excellent ammonium removal ability of zeolite and phosphate removal ability of steel slag, they were considered to be combined in the substrate bed of a constructed wetland in order to enhance the simultaneous removal efficiencies of nitrogen and phosphorus. In our early tests, zeolite and steel slag were combined with each other in order to simultaneously achieve a high removal efficiency of ammonium-nitrogen and phosphate-phosphorus. However, compared with the results when only zeolite was used, the removal efficiency of ammonia was sharply decreased when zeolite and steel slag were used together. The main objective of this study was to establish an overview of the interaction of steel slag and zeolite on ammonium nitrogen removal. The CaO dissolution from slag, as well as the effects of influencing parameters (i.e. pH and Ca2+ concentration) on the ammonium adsorption onto zeolite, was systematically studied. Modeling results of Ca2+ and OH- release from slag indicated that pseudo-second order reaction had a better fitness than pseudo-first order reaction. Changing pH value from 7 to 12 would result in a drastic reduction of the ammonium adsorption capacity on zeolite, from the peak at pH7. High Ca2+ concentration in solution could also inhibit the adsorption of ammonium onto zeolite. The mechanism for steel slag inhibiting the ammonium adsorption capacity of zeolite includes: on one hand, OH- released from steel slag can react with ammonium ions to produce molecular form ammonia (NH3∙H2O), which would cause the dissociation of NH4+ from zeolite. On the other hand, Ca2+ could replace the NH4+ ions to adhere onto the surface of zeolite. An innovative substrate filling configuration that zeolite and steel slag are placed sequentially was proposed to eliminate the disadvantageous effects of steel slag. Experimental results showed that the novel filling configuration was superior to the other two contrast filling configurations in terms of ammonium removal.

Keywords: ammonium nitrogen, constructed wetlands, steel slag, zeolite

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Authors: Hai Hoang, Thanh Xuan Nguyen Thi, Guillaume Galliero

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Coarse-Grained (CG) molecular simulations have shown to be an efficient way to estimate thermophysical (static and dynamic) properties of fluids. Several strategies have been developed and reported in the literature for defining CG molecular models. Among them, those based on a top-down strategy (i.e. CG molecular models related to macroscopic observables), despite being heuristic, have increasingly gained attention. This is probably due to its simplicity in implementation and its ability to provide reasonable results for not only simple but also complex systems. Regarding simple Force-Fields associated with these CG molecular models, it has been found that the four parameters Mie chain model is one of the best compromises to describe thermophysical static properties (e.g. phase diagram, saturation pressure). However, parameterization procedures of these Mie-chain GC molecular models given in literature are generally insufficient to simultaneously provide static and dynamic (e.g. viscosity) properties. To deal with such situations, we have extended the corresponding states by using a quantity associated with the liquid viscosity. Results obtained from molecular simulations have shown that our approach is able to yield good estimates for both static and dynamic thermophysical properties for various real non-associating fluids. In addition, we will show that on simple (e.g. phase diagram, saturation pressure) and complex (e.g. thermodynamic response functions, thermodynamic energy potentials) static properties, results of our scheme generally provides improved results compared to existing approaches.

Keywords: coarse-grained model, mie potential, molecular simulations, thermophysical properties, phase equilibria

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Authors: Suegnet Smit

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Prior to 1994, special education in South Africa was marginalized and fragmented. Moving away from a Medical model approach to special education, the Government, after 1994, promoted an Inclusive approach, as a means to transform education in general, and special education in particular. This transformation, however, is moving at too a slow pace for learners with barriers to learning and development to benefit fully from their education. The goal of the Department of Basic Education is to minimize, remove, and prevent barriers to learning and development in the educational setting, by attending to the unique needs of the individual learner. However, the implementation of Inclusive education is problematic, and general education remains poor. This paper highlights the historical development of special education in South Africa, underpinned by a bio-ecological perspective. Problematic areas within the systemic levels of the education system are highlighted in order to indicate how the interactive processes within the systemic levels affect special needs learners on the personal dimension of the bio-ecological approach. As part of the methodology, thorough document analysis was conducted on information collected from a large body of research literature, which included academic articles, reports, policies, and policy reviews. Through a qualitative analysis, data were grouped and categorized according to the bio-ecological model systems, which revealed various successes and challenges within the education system. The challenges inhibit change, growth, and development for the child, who experience barriers to learning. From these findings, it is established that special education in South Africa has been, and still is, on a bumpy road. Sadly, the transformation process of change, envisaged by implementing Inclusive education, is still yet a dream, not fully realized. Special education seems to be stuck at what is, and the education system has not moved forward significantly enough to reach what special education should and could be. The gap that exists between a vision of Inclusive quality education for all, and the current reality, is still too wide. Problems encountered in all the education system levels, causes a funnel-effect downward to learners with special educational needs, with negative effects for the development of these learners.

Keywords: bio-ecological perspective, education systems, inclusive education, special education

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Authors: Manel Boulakoud, Abdelkader Chouaih, Fodil Hamzaoui

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In the present work we are interested in the determination of the Molecular electrostatic potential (MEP) in Z-3N(2-Ethoxyphenyl), 2-N’(2-Ethoxyphenyl) imino thiazolidin-4-one molecule by ab initio and Density Functional Theory (DFT) in the ground state. The MEP is related to the electronic density and is a very useful descriptor in understanding sites for electrophilic attack and nucleophilic reactions as well as hydrogen bonding interactions. First, geometry optimization was carried out using Hartree–Fock (HF) and DFT methods with 6-311G(d,p) basis set. In order to get more information on the molecule, its stability has been analyzed by natural bond orbital (NBO) analysis. Mulliken population analyses have been calculated. Finally, the molecular electrostatic potential (MEP) and HOMO-LUMO energy levels have been performed. The calculated HOMO and LUMO energies show also the charge transfer within the molecule. The energy gap obtained is about 4 eV which explain the stability of the studied compound. The obtained molecular electrostatic potential from the two methods confirms the nature of the electron charge transfer at the molecular shell and locate the electropositive part and the electronegative part in molecular scale of the title compound.

Keywords: DFT, ab initio, HOMO-LUMO, organic compounds

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Authors: Mogens Frank Mikkelsen

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Special Relativity Theory (SRT) includes only one characteristic of light, the speed is equal to all observers, and by excluding other relevant characteristics of light, the common interpretation of SRT should be regarded as merely an approximative theory. By rethinking the iconic double light cones, a revised version of SRT can be developed. The revised concept of light cones acknowledges an asymmetry of past and future light cones and introduced a concept of the extended past to explain the predictions as something other than the future. Combining this with the concept of photon-paired events, led to the inference that Special Relativity theory can support the existence of Now.

Keywords: relativity, light cone, Minkowski, time

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Authors: Efendi Zaenudin, Chien-Hung Huang, Ka-Lok Ng

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Essential genes play an important role in the survival of an organism. It has been shown that cancer-associated essential genes are genes necessary for cancer cell proliferation, where these genes are potential therapeutic targets. Also, it was demonstrated that mutations of the cancer-associated essential genes give rise to the resistance of immunotherapy for patients with tumors. In the present study, we focus on studying the biological effects of the essential genes from a network perspective. We hypothesize that one can analyze a biological molecular network by decomposing it into both three-node and four-node digraphs (subgraphs). These network subgraphs encode the regulatory interaction information among the network’s genetic elements. In this study, the frequency of occurrence of the subgraph-associated essential genes in a molecular network was quantified by using the statistical parameter, odds ratio. Biological effects of subgraph-associated essential genes are discussed. In summary, the subgraph approach provides a systematic method for analyzing molecular networks and it can capture useful biological information for biomedical research.

Keywords: biological molecular networks, essential genes, graph theory, network subgraphs

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Authors: Arjun, A. D. Singh

Abstract:

Concrete the basic material using in construction across the global these days. The purpose of this special concrete is to provide extra strength and stability for irregular structure where the center of gravity is disturbed. In this paper an effort has been made to use different type of material aggregates has been discussed. We named As "STAR Aggregates" which has qualities to resist Shear, tension and compression forces. We have been divided into coarse aggregates and fine aggregates according to their sizes. Star Aggregates has interlocking behavior and cutting edge technology. Star aggregates had been draft and deign in Auto CAD and then analysis in ANSYS software. by using special aggregates we deign concrete grade of M40 for mega structures and irregular structure. This special concrete with STAR aggregates use in construction for irregular structure like Bridges, Skyscrapers or in deigned buildings.

Keywords: star aggregates, high performance concrete, material aggregates, interlocking

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Authors: Faris Algahtani

Abstract:

Every child has a right to education. This is one of the laws in the constitution and it empowers every child to access knowledge but it does not, however, allocate special interest to the rights of education for children with disabilities. It also does not address the challenges that teachers of such children face while trying to educate them. This study was conducted at government schools of Saudi Arabia. As the teaching profession is the most valuable profession and deserves to have its challenges tackled. This paper explores the challenges that teachers face as they try to teach students who have intellectual disabilities (ID). It looks at the daily challenges of a teacher who has to teach both children with disabilities and those without. The literature review shed light on the various aspects of mainstream education from the classroom to the outside environment to the teachers involved in mainstream education. The study employed qualitative methods in which Focus Group Discussions were utilized and Twenty (N=20) special education teachers were randomly sampled from primary schools through 6 groups of teachers from 6 different schools were interviewed through semi-structured interviews with the aim of drawing collective perceptions rather than personal perceptions about the challenges. The study found that most teachers had similar perceptions about the challenges that teachers face as they educate students with intellectual disabilities. The study recommends that The Ministry of Education should consider increasing the availability of special needs courses, workshops and conference for special education teachers.

Keywords: intellectual disabilities, inclusion, mainstream schools, disabilities, special education teachers

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Authors: Amit Kumar, Himanshu Singal, Arnav Bhavsar

Abstract:

In this modern era of automation, most of the academic exams and competitive exams are Multiple Choice Questions (MCQ). The responses of these MCQ based exams are recorded in the Optical Mark Reader (OMR) sheet. Evaluation of the OMR sheet requires separate specialized machines for scanning and marking. The sheets used by these machines are special and costs more than a normal sheet. Available process is non-economical and dependent on paper thickness, scanning quality, paper orientation, special hardware and customized software. This study tries to tackle the problem of evaluating the OMR sheet without any special hardware and making the whole process economical. We propose an image processing based algorithm which can be used to read and evaluate the scanned OMR sheets with no special hardware required. It will eliminate the use of special OMR sheet. Responses recorded in normal sheet is enough for evaluation. The proposed system takes care of color, brightness, rotation, little imperfections in the OMR sheet images.

Keywords: OMR, image processing, hough circle trans-form, interpolation, detection, binary thresholding

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Authors: Monique Somma

Abstract:

As special education service delivery models are shifting in order to better meet the academic and social rights of students with exceptionalities, teaching practices must also align with these goals. This phenomenological case study explored the change experiences of special education teachers who have transitioned from teaching in a self-contained special education class to an inclusive class setting. Ten special educators who had recently changed their teaching roles to inclusive classrooms, completed surveys and participated in a focus group. Of the original ten educators, five chose to participate further in individual interviews. Data collected from the three methods was examined and compared for common themes. Emergent themes included, support and training, attitudes and perceptions, inclusive practice, growth and change, and teaching practice. The overall findings indicated that despite their special education training, these educators were challenged by their own beliefs and expectations, the attitudes of others and systematic barriers in the education system. They were equally surprised by the overall social and academic performance of students with exceptionalities in inclusive classes, as well as, the social and academic growth and development of the other students in the class. Over the course of their careers, they all identified an overall personal pedagogical shift, to some degree or another, which they contributed to the successful experiences of inclusion they had. They also recognized that collaborating with others was essential for inclusion to be successful. The findings from this study suggest several implications for professional development and training needs specific to special education teachers moving into inclusive settings. Maximizing the skills of teachers with special education experience in a Professional Learning Community (PLC) and mentorship opportunities would be beneficial to all staffs working toward creating inclusive classrooms and schools.

Keywords: attitudes and perceptions, inclusion of students with exceptionalities, special education teachers, teacher change

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Authors: Mei-Hsiu Chi, Jyh-Yang Wu, Sheng-Gwo Chen

Abstract:

The diffusion-reaction equations are important Partial Differential Equations in mathematical biology, material science, physics, and so on. However, finding efficient numerical methods for diffusion-reaction systems on curved surfaces is still an important and difficult problem. The purpose of this paper is to present a convergent geometric method for solving the reaction-diffusion equations on closed surfaces by an O(r)-LTL configuration method. The O(r)-LTL configuration method combining the local tangential lifting technique and configuration equations is an effective method to estimate differential quantities on curved surfaces. Since estimating the Laplace-Beltrami operator is an important task for solving the reaction-diffusion equations on surfaces, we use the local tangential lifting method and a generalized finite difference method to approximate the Laplace-Beltrami operators and we solve this reaction-diffusion system on closed surfaces. Our method is not only conceptually simple, but also easy to implement.

Keywords: closed surfaces, high-order approachs, numerical solutions, reaction-diffusion systems

Procedia PDF Downloads 340

Authors: Rauan Sakenov, Peter Bukovics, Peter Gaszler, Veronika Tokacs-Kollar, Beata Bugyi

Abstract:

FH2 (formin homology-2) domains of several proteins, collectively known as formins, including DAAM, DAAM1 and mDia1, promote G-actin nucleation and elongation. FH2 domains of these formins exist as oligomers. Chain dimerization by ring structure formation serves as a structural basis for actin polymerization function of FH2 domain. Proper single chain configuration and specific interactions between its various regions are necessary for individual chains to form a dimer functional in G-actin nucleation and elongation. FH1 and WH2 domain-containing formins were shown to behave as intrinsically disordered proteins. Thus, the aim of this research was to study structural dynamics of FH2 domain of DAAM. To investigate structural features of FH2 domain of DAAM, molecular dynamics simulation of chain A of FH2 domain of DAAM solvated in water box in 50 mM NaCl was conducted at temperatures from 293.15 to 353.15K, with VMD 1.9.2, NAMD 2.14 and Amber Tools 21 using 2z6e and 1v9d PDB structures of DAAM was obtained on I-TASSER webserver. Calcium and ATP bound G-actin 3hbt PDB structure was used as a reference protein with well-described structural dynamics of denaturation. Topology and parameter information of CHARMM 2012 additive all-atom force fields for proteins, carbohydrate derivatives, water and ions were used in NAMD 2.14 and ff19SB force field for proteins in Amber Tools 21. The systems were energy minimized for the first 1000 steps, equilibrated and produced in NPT ensemble for 1ns using stochastic Langevin dynamics and the particle mesh Ewald method. Our root-mean square deviation (RMSD) analysis of molecular dynamics of chain A of FH2 domains of DAAM revealed similar insignificant changes of total molecular average RMSD values of FH2 domain of these formins at temperatures from 293.15 to 353.15K. In contrast, total molecular average RMSD values of G-actin showed considerable increase at 328K, which corresponds to the denaturation of G-actin molecule at this temperature and its transition from native, ordered, to denatured, disordered, state which is well-described in the literature. RMSD values of lasso and tail regions of chain A of FH2 domain of DAAM exhibited higher than total molecular average RMSD at temperatures from 293.15 to 353.15K. These regions are functional in intra- and interchain interactions and contain highly conserved tryptophan residues of lasso region, highly conserved GNYMN sequence of post region and amino acids of the shell of hydrophobic pocket of the salt bridge between Arg171 and Asp321, which are important for structural stability and ordered state of FH2 domain of DAAM and its functions in FH2 domain dimerization. In conclusion, higher than total molecular average RMSD values of lasso and post regions of chain A of FH2 domain of DAAM may explain disordered state of FH2 domain of DAAM at temperatures from 293.15 to 353.15K. Finally, absence of marked transition, in terms of significant changes in average molecular RMSD values between native and denatured states of FH2 domain of DAAM at temperatures from 293.15 to 353.15K, can make it possible to attribute these formins to the group of intrinsically disordered proteins rather than to the group of intrinsically ordered proteins such as G-actin.

Keywords: FH2 domain, DAAM, formins, molecular modelling, computational biophysics

Procedia PDF Downloads 107