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

Authors: Radka Králová, Libor Kvítek, Václav Ranc, Aleš Panáček, Radek Zbořil

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Surface–Enhanced Raman Scattering (SERS) is an optical spectroscopic technique with very good potential for sensitive detection of substances. In this research, active substrates with high enhancement were provided. Novel silver particles (nanostructures) with high roughened, flower–like morphology were prepared by reduction of cation complex [Ag(NH3)2]+ in presence of sodium borohydride as reducing agent and stabilized polyacrylic acid. The products were characterized by UV/VIS absorption spectrophotometry. Special shapes of silver particles were determined by scanning electron microscopy (SEM) and transmission electron spectroscopy (TEM). Dispersions of this particle were put on fixed substrate to producing suitable layer for SERS. Adenine was applied as basic substance whose effect of enhancement on the layer of silver nanostructures was studied. By comparison with our work, the important influence of stabilizers, polyacrylic acid with various molecular weight and concentration, on the transfer of particles and formation of new structure was confirmed.

Keywords: metals, nanostructures, chemical reduction, Raman spectroscopy, optical properties

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Authors: I-Ling Chang, Jer-An Chen

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The elastic properties and fracture of two-dimensional graphene were calculated purely from the atomic bonding (stretching and bending) based on molecular mechanics method. Considering the representative unit cell of graphene under various loading conditions, the deformations of carbon bonds and the variations of the interlayer distance could be realized numerically under the geometry constraints and minimum energy assumption. In elastic region, it was found that graphene was in-plane isotropic. Meanwhile, the in-plane deformation of the representative unit cell is not uniform along armchair direction due to the discrete and non-uniform distributions of the atoms. The fracture of graphene could be predicted using fracture criteria based on the critical bond length, over which the bond would break. It was noticed that the fracture behavior were directional dependent, which was consistent with molecular dynamics simulation results.

Keywords: energy minimization, fracture, graphene, molecular mechanics

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Authors: Jing Zhao, Yongqing Bai, Qiaofang Shi, Huaihao Zhang

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Advances in software technology enable computational chemistry to be commonly applied in various research fields, especially in pedagogy. Thus, in order to expand and improve experimental instructions of computational chemistry for undergraduates, we designed an introductory experiment—research on acrylamide molecular structure and physicochemical properties. Initially, students construct molecular models of acrylamide and polyacrylamide in Gaussian and Materials Studio software respectively. Then, the infrared spectral data, atomic charge and molecular orbitals of acrylamide as well as solvation effect of polyacrylamide are calculated to predict their physicochemical performance. At last, rheological experiments are used to validate these predictions. Through the combination of molecular simulation (performed on Gaussian, Materials Studio) with experimental verification (rheology experiment), learners have deeply comprehended the chemical nature of acrylamide and polyacrylamide, achieving good learning outcomes.

Keywords: upper-division undergraduate, computer-based learning, laboratory instruction, molecular modeling

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Authors: Sakina Fatima, Joseph-Patrick W. E. Clarke, Patricia A. Thibault, Subha Kalyaanamoorthy, Michael Levin, Aravindhan Ganesan

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Heteronuclear ribonucleoprotein (hnRNPA1 or A1) is associated with the pathology of different diseases, including neurological disorders and cancers. In particular, the aggregation and dysfunction of A1 have been identified as a critical driver for neurodegeneration (NDG) in Multiple Sclerosis (MS). Structurally, A1 includes a low-complexity domain (LCD) and two RNA-recognition motifs (RRMs), and their interdomain coordination may play a crucial role in A1 aggregation. Previous studies propose that RNA-inhibitors or nucleoside analogs that bind to RRMs can potentially prevent A1 self-association. Therefore, molecular-level understanding of the structures, dynamics, and nucleotide interactions with A1 RRMs can be useful for developing therapeutics for NDG in MS. In this work, a combination of computational modelling and biochemical experiments were employed to analyze a set of RNA-A1 RRM complexes. Initially, the atomistic models of RNA-RRM complexes were constructed by modifying known crystal structures (e.g., PDBs: 4YOE and 5MPG), and through molecular docking calculations. The complexes were optimized using molecular dynamics simulations (200-400 ns), and their binding free energies were computed. The binding affinities of the selected complexes were validated using a thermal shift assay. Further, the most important molecular interactions that contributed to the overall stability of the RNA-A1 RRM complexes were deduced. The results highlight that adenine and guanine are the most suitable nucleotides for high-affinity binding with A1. These insights will be useful in the rational design of nucleotide-analogs for targeting A1 RRMs.

Keywords: hnRNPA1, molecular docking, molecular dynamics, RNA-binding proteins

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Authors: Mary Cheptanui Sambu

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Teaching practice is an integral component of students who are training to be teachers, as it provides them with an opportunity to gain experience in an actual teaching and learning environment. This study explored the experiences of trainee teachers from a local university in Kenya, undergoing a three-month teaching practice in Special Secondary schools in the country. The main aim of the study was to understand the trainees’ experiences, their expectations, and the realities encountered during the teaching practice period. The study focused on special secondary schools for learners with hearing impairment. A descriptive survey design was employed and a sample size of forty-four respondents from special secondary schools for learners with hearing impairment was purposively selected. A questionnaire was administered to the respondents and the data obtained analysed using the Statistical Package for the Social Sciences (SPSS). Preliminary analysis shows that challenges facing special secondary schools include inadequate teaching and learning facilities and resources, low academic performance among learners with hearing impairment, an overloaded curriculum and inadequate number of teachers for the learners. The study findings suggest that the Kenyan government should invest more in the education of special needs children, particularly focusing on increasing the number of trained teachers. In addition, the education curriculum offered in special secondary schools should be tailored towards the needs and interest of learners. These research findings will be useful to policymakers and curriculum developers, and will provide information that can be used to enhance the education of learners with hearing impairment; this will lead to improved academic performance, consequently resulting in better transitions and the realization of Vision 2030.

Keywords: hearing impairment, special secondary schools, trainee, teaching practice

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Authors: Eunice Tan

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The purpose of this presentation is to look at an alternative to the approach and methodologies of working with special needs. The strength-based approach to education embodies a paradigm shift. It is a strategy to move away from a deficit-based methodology which inadvertently may lead to an extensive list of things that the child cannot do or is unable to do. Today, many parents of individuals with special needs are focused on the child’s deficits rather than on his or her strengths. Even when parents Recognise and identify their child’s strengths to be valuable and wish to develop their abilities, they face the challenge that there are insufficient programs committed to supporting the development and improvement of such abilities. What is a strength-based approach in education? A strength-based approach in education focuses on students' positive qualities and contributions to class instead of the skills and abilities they may not have. Many schools are focused on the child’s special educational needs rather than the whole child. Parents interviewed have said that they have to engage external tutors to help hone in on their child’s interests and strengths.

Keywords: differential learning needs, special needs, instructional style, talents

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Authors: Yunus Onur Yildiz, Mesut Kirca

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In this study, mechanical properties of a nanoporous metal coated with a different metallic material are studied through a new atomistic modelling technique and molecular dynamics (MD) simulations. This new atomistic modelling technique is based on the Voronoi tessellation method for the purpose of geometric representation of the ligaments. With the proposed technique, atomistic models of nanoporous metals which have randomly oriented ligaments with non-uniform mass distribution along the ligament axis can be generated by enabling researchers to control both ligament length and diameter. Furthermore, by the utilization of this technique, atomistic models of coated nanoporous materials can be numerically obtained for further mechanical or thermal characterization. In general, this study consists of two stages. At the first stage, we use algorithms developed for generating atomic coordinates of the coated nanoporous material. In this regard, coordinates of randomly distributed points are determined in a controlled way to be employed in the establishment of the Voronoi tessellation, which results in randomly oriented and intersected line segments. Then, line segment representation of the Voronoi tessellation is transformed to atomic structure by a special process. This special process includes generation of non-uniform volumetric core region in which atoms can be generated based on a specific crystal structure. As an extension, this technique can be used for coating of nanoporous structures by creating another volumetric region encapsulating the core region in which atoms for the coating material are generated. The ultimate goal of the study at this stage is to generate atomic coordinates that can be employed in the MD simulations of randomly organized coated nanoporous structures. At the second stage of the study, mechanical behavior of the coated nanoporous models is investigated by examining deformation mechanisms through MD simulations. In this way, the effect of coating on the mechanical behavior of the selected material couple is investigated.

Keywords: atomistic modelling, molecular dynamic, nanoporous metals, voronoi tessellation

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Authors: Usman Abubakar, Xiaoyuan Wang, Sayyed Haleem Shah, Sadiq Ur Rahman, Rabiu Saleh Zakariyya

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High-speed Permanent magnet synchronous machine (HSPMSM) uses in different industrial applications like blowers, compressors as a result of its superb performance. Nevertheless, the over-temperature rise of both winding and PM is one of their substantial problem for a high-power HSPMSM, which affects its lifespan and performance. According to the literature, HSPMSM with a Hybrid cooling configuration has a much lower temperature rise than non-hybrid cooling. This paper presents the design 185kW, 26K rpm with two different cooling configurations, i.e., hybrid cooling configuration (forced air and housing spiral water jacket) and non-hybrid (forced air cooling assisted with winding’s potting material and sleeve’s material) to enhance the heat dissipation of winding and PM respectively. Firstly, the machine’s electromagnetic design is conducted by the finite element method to accurately account for machine losses. Then machine’s cooling configurations are introduced, and their effectiveness is validated by lumped parameter thermal network (LPTN). Investigation shows that using potting, sleeve materials to assist non-hybrid cooling configuration makes the machine’s winding and PM temperature closer to hybrid cooling configuration. Therefore, the machine with non-hybrid cooling is prototyped and tested due to its simplicity, lower energy consumption and can still maintain the lifespan and performance of the HSPMSM.

Keywords: airflow network, axial ventilation, high-speed PMSM, thermal network

Procedia PDF Downloads 198

Authors: C. P. Griffin

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This paper seeks to critically review special educational needs (SEN) policy in the Irish education system since the introduction of the Education Act in 1998. In particular, the author seeks to focus on the impact of SEN policy on inclusionary practices for children with significant care needs in light of the introduction on the Special Needs Assistant (SNA) scheme. Following a systematic review of the literature, the growth of the SNA scheme in Ireland will be critically reviewed. Strengths and weaknesses of the scheme will be forwarded and comparisons drawn between contrasting international models of teaching assistant support. Based on this review, avenues for future research will be forwarded, with the aim of supporting effective inclusionary practices for children with SEN based on evidence-based practice.

Keywords: care needs, inclusion, Ireland, special needs assistants

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Authors: Nayif Alrasheedi, Sultan Almutairi

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Field-wide, a water supply wells’ downhole corrosion inhibition program is being applied to maintain downhole component integrity and keep the fluid corrosivity below 5 MPY. Batch treatment is currently used to inject the oil field chemical. This work is a case study consisting of analytical procedures used to optimize the frequency of the good corrosion inhibition treatments. During the study, a corrosion cell was fitted with a special three-electrode configuration for electrochemical measurements, electrochemical linear polarization, corrosion monitoring, and microbial analysis. This study revealed that the current practice is not able to mitigate material corrosion in the downhole system for more than three months.

Keywords: downhole corrosion inhibition, electrochemical measurements, electrochemical linear polarization, corrosion monitoring

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Authors: Salem El-Tohami Ashoor

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Here we show that the reduction of [Cr(ArN(CH2)3NAr)2Cl2] (1) where (Ar = 2,6-Pri2C6H3) and in presence of NaCp (2) (Cp= C5H5 = cyclopentadien), with a center coordination η5 interaction between Cp as co-ligand and chromium metal center, this was optimization by using density functional theory (DFT) and then was comparing with experimental data, also other possibility of Cp interacted with ion metal were tested like η1 ,η2 ,η3 and η4 under optimization system. These were carried out under investigation of density functional theory (DFT) calculation, and comparing together. Other methods, explicitly including electron correlation, are necessary for more accurate calculations; MB3LYP ( Becke)( Lee–Yang–Parr ) level of theory often being used to obtain more exact results. These complexes were estimated of electronic energy for molecular system, because it accounts for all electron correlation interactions. The optimised of [Cr(ArN(CH2)3NAr)2(η5-Cp)] (Ar = 2,6-Pri2C6H3 and Cp= C5H5) was found to be thermally more stable than others of chromium cyclopentadienyl. By using Dewar-Chatt-Duncanson model, as a basis of the molecular orbital (MO) analysis and showed the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO.

Keywords: Chromium(III) cyclopentadienyl complexes, DFT, MO, HOMO, LUMO

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Authors: Artion Kashuri, Rozana Liko

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In this paper, the authors establish an integral identity using delta differentiable functions. By applying this identity, some new results via a general class of convex functions with respect to two nonnegative functions on a time scale are given. Also, for suitable choices of nonnegative functions, some special cases are deduced. Finally, in order to illustrate the efficiency of our main results, some applications to special means are obtained as well. We hope that current work using our idea and technique will attract the attention of researchers working in mathematical analysis, mathematical inequalities, numerical analysis, special functions, fractional calculus, quantum mechanics, quantum calculus, physics, probability and statistics, differential and difference equations, optimization theory, and other related fields in pure and applied sciences.

Keywords: convex functions, Hermite-Hadamard inequality, special means, time scale

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Authors: Ladislav Écsi, Roland Jančo

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Contemporary multiplicative plasticity models assume that the body's intermediate configuration consists of an assembly of locally unloaded neighbourhoods of material particles that cannot be reassembled together to give the overall stress-free intermediate configuration since the neighbourhoods are not necessarily compatible with each other. As a result, the plastic deformation gradient, an inelastic component in the multiplicative split of the deformation gradient, cannot be integrated, and the material particle moves from the initial configuration to the intermediate configuration without a position vector and a plastic displacement field when plastic flow occurs. Such behaviour is incompatible with the continuum theory and the continuum physics of elastoplastic deformations, and the related material models can hardly be denoted as truly continuum-based. The paper presents a proper continuum-based reformulation of current problems in finite strain plasticity. It will be shown that the incompatible neighbourhoods in real material are modelled by the product of the plastic multiplier and the yield surface normal when the plastic flow is defined in the current configuration. The incompatible plastic factor can also model the neighbourhoods as the solution of the system of differential equations whose coefficient matrix is the above product when the plastic flow is defined in the intermediate configuration. The incompatible tensors replace the compatible spatial plastic velocity gradient in the former case or the compatible plastic deformation gradient in the latter case in the definition of the plastic flow rule. They act as local imperfections but have the same position vector as the compatible plastic velocity gradient or the compatible plastic deformation gradient in the definitions of the related plastic flow rules. The unstressed intermediate configuration, the unloaded configuration after the plastic flow, where the residual stresses have been removed, can always be calculated by integrating either the compatible plastic velocity gradient or the compatible plastic deformation gradient. However, the corresponding plastic displacement field becomes permanent with both elastic and plastic components. The residual strains and stresses originate from the difference between the compatible plastic/permanent displacement field gradient and the prescribed incompatible second-order tensor characterizing the plastic flow in the definition of the plastic flow rule, which becomes an assignment statement rather than an equilibrium equation. The above also means that the elastic and plastic factors in the multiplicative split of the deformation gradient are, in reality, gradients and that there is no problem with the continuum physics of elastoplastic deformations. The formulation is demonstrated in a numerical example using the regularized Mooney-Rivlin material model and modified equilibrium statements where the intermediate configuration is calculated, whose analysis results are compared with the identical material model using the current equilibrium statements. The advantages and disadvantages of each formulation, including their relationship with multiplicative plasticity, are also discussed.

Keywords: finite strain plasticity, continuum formulation, regularized Mooney-Rivlin material model, compatibility

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Authors: Masoud Sheidai

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Biologists with a special field of population genetics and phylogeny have different research tasks such as populations’ genetic variability and divergence, species relatedness, the evolution of genetic and morphological characters, and identification of DNA SNPs with adaptive potential. To tackle these problems and reach a concise conclusion, they must use the proper and efficient statistical and bioinformatic methods as well as suitable genetic and morphological characteristics. In recent years application of different bioinformatic and statistical methods, which are based on various well-documented assumptions, are the proper analytical tools in the hands of researchers. The species delineation is usually carried out with the use of different clustering methods like K-means clustering based on proper distance measures according to the studied features of organisms. A well-defined species are assumed to be separated from the other taxa by molecular barcodes. The species relationships are studied by using molecular markers, which are analyzed by different analytical methods like multidimensional scaling (MDS) and principal coordinate analysis (PCoA). The species population structuring and genetic divergence are usually investigated by PCoA and PCA methods and a network diagram. These are based on bootstrapping of data. The Association of different genes and DNA sequences to ecological and geographical variables is determined by LFMM (Latent factor mixed model) and redundancy analysis (RDA), which are based on Bayesian and distance methods. Molecular and morphological differentiating characters in the studied species may be identified by linear discriminant analysis (DA) and discriminant analysis of principal components (DAPC). We shall illustrate these methods and related conclusions by giving examples from different edible and medicinal plant species.

Keywords: GWAS analysis, K-Means clustering, LFMM, multidimensional scaling, redundancy analysis

Procedia PDF Downloads 91

Authors: Louisa Han Lin Tan, Poh Sim Kang, Wei Ming Loi, Susan Jane Rickard Liow

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The efficacy of music for improving speech and language has been shown across ages and diagnoses. Across the world, the wide range of therapy settings and increasing number of children diagnosed with special needs demand more cost and time effective service delivery. However, research exploring co-treatment models on children other than those with Autism Spectrum Disorder remains sparse. The aim of this research was to determine the efficacy of music for improving language in children with special needs, and generalizability of therapy effects. 25 children (7 to 12 years) were split into three groups – A, B and control. A cross-over design with direct therapy (storytelling) with or without music, and indirect therapy was applied with two therapy phases lasting 6 sessions each. Therapy targeted three prepositions in each phase. Baseline language abilities were assessed, with re-assessment after each phase. The introduction of music in therapy led to significantly greater improvement (p=.046, r=.53) in associated language abilities, with case studies showing greater effectiveness in developmentally appropriate target prepositions. However, improvements were not maintained once direct therapy ceased. As such, the incorporation of music could lead to greater efficiency and effectiveness of language therapy in children with special needs, but sustainability and generalizability of therapy effects both require further exploration.

Keywords: music, language therapy, children, special needs

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Authors: Jeong Ju Kim, Hee Yoon Chung, Dong Ho Rhee, Hyung Hee Cho

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There is a gap at combustor-turbine interface where leakage flow comes out to prevent hot gas ingestion into the gas turbine nozzle platform. The leakage flow protects the nozzle endwall surface from the hot gas coming from combustor exit. For controlling flow’s stream, the gap’s geometry is transformed by changing fillet radius size. During the operation, step configuration is occurred that was unintended between combustor-turbine platform interface caused by thermal expansion or mismatched assembly. In this study, CFD simulations were performed to investigate the effect of the fillet and step on heat transfer and film cooling effectiveness on the nozzle platform. The Reynolds-averaged Navier-stokes equation was solved with turbulence model, SST k-omega. With the fillet configuration, predicted film cooling effectiveness results indicated that fillet radius size influences to enhance film cooling effectiveness. Predicted film cooling effectiveness results at forward facing step configuration indicated that step height influences to enhance film cooling effectiveness. We suggested that designer change a combustor-turbine interface configuration which was varied by fillet radius size near endwall gap when there was a step at combustor-turbine interface. Gap shape was modified by increasing fillet radius size near nozzle endwall. Also, fillet radius and step height were interacted with the film cooling effectiveness and heat transfer on endwall surface.

Keywords: gas turbine, film cooling effectiveness, endwall, fillet

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Authors: Nicolás Clavijo Buriticá, Laura Viviana Triana Sanchez

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This research develops a productive context associated with the aquaculture industry in northern Tolima-Colombia, specifically in the town of Lerida. Strategic aspects of chain of fish Production-Distribution, especially those related to supply network design of an association devoted to cultivating, farming, processing and marketing of fish are addressed. This research is addressed from a special approach of Supply Chain Management (SCM) which guides management objectives to the system sustainability; this approach is called Sustainable Supply Chain Management (SSCM). The network design of fish production-distribution system is obtained for the case study by two mathematical programming models that aims to maximize the economic benefits of the chain and minimize total supply chain costs, taking into account restrictions to protect the environment and its implications on system productivity. The results of the mathematical models validated in the productive situation of the partnership under study, called Asopiscinorte shows the variation in the number of open or closed locations in the supply network that determines the final network configuration. This proposed result generates for the case study an increase of 31.5% in the partial productivity of storage and processing, in addition to possible favorable long-term implications, such as attending an agile or not a consumer area, increase or not the level of sales in several areas, to meet in quantity, time and cost of work in progress and finished goods to various actors in the chain.

Keywords: Sustainable Supply Chain, mathematical programming, aquaculture industry, Supply Chain Design, Supply Chain Configuration

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Authors: Sina Keyhanian, Abbas Ahmadi, Behrooz Karimi

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We present a multi-objective binary programming model which considers surgical cases are scheduling among operating rooms and the configuration of surgical instruments in limited capacity hospital trays, simultaneously. Many mathematical models have been developed previously in the literature addressing different challenges in health-care logistics such as assigning operating rooms, leveling beds, etc. But what happens inside the operating rooms along with the inventory management of required instruments for various operations, and also their integration with surgical scheduling have been poorly discussed. Our model considers the minimization of movements between trays during a surgery which recalls the famous cell formation problem in group technology. This assumption can also provide a major potential contribution to robotic surgeries. The tray configuration problem which consumes surgical instruments requirement plan (SIRP) and sequence of surgical procedures based on required instruments (SIRO) is nested inside the bin packing problem. This modeling approach helps us understand that most of the same-output solutions will not be necessarily identical when it comes to the rearrangement of surgeries among rooms. A numerical example has been dealt with via a proposed nested simulated annealing (SA) optimization approach which provides insights about how various configurations inside a solution can alter the optimal condition.

Keywords: health-care logistics, hospital tray configuration, off-line bin packing, simulated annealing optimization, surgical case scheduling

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Authors: Inger Eriksson, Lisbeth Ohlsson, Jeremias Rosenqvist

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Ingress: Focus in the study is directed towards phenomena and concepts of segregation, integration, and inclusion of students attending a special school form in Sweden, namely compulsory school for pupils with learning disabilities (in Swedish 'särskola') as an alternative to mainstream compulsory school. Aim: The aim of the study is to examine the school situation for students attending särskola from a historical perspective focussing the 1980s, 1990s and the 21st century, from an integration perspective, and from a perspective of power. Procedure: Five sub-studies are reported, where integration and inclusion are looked into by observation studies and interviews with school leaders, teachers, special and remedial teachers, psychologists, coordinators, and parents in the special schools/särskola. In brief, the study about special school students attending mainstream classes from 1998 takes its point of departure in the idea that all knowledge development takes place in a social context. A special interest is taken in the school’s role for integration generally, and the role of special education particularly and on whose conditions the integration is taking place – the special school students' or the other students,' or may be equally, in the class. Pedagogical and social conditions for so called individually integrated special school students in elementary school classes were studied in eleven classes. Results: The findings are interpreted in a power perspective supported by Foucault and relationally by Vygotsky. The main part of the data consists of extensive descriptions of the eleven cases, here called integration situations. Conclusions: In summary, this study suggests that the possibilities for a special school student to get into the class community and fellowship and thereby be integrated with the class are to a high degree dependant on to what extent the student can take part in the pedagogical processes. The pedagogical situation for the special school student is affected not only by the class teacher and the support and measures undertaken but also by the other students in the class as they, in turn, are affected by how the special school student is acting. This mutual impact, which constitutes the integration process in itself, might result in a true integration if the special school student attains the status of being accepted on his/her own terms not only being cared for or cherished by some classmates. A special school student who is not accepted even on the terms of the class will often experience severe problems in the contacts with classmates and the school situation might thus be a mere placement.

Keywords: integration/inclusion, mainstream school, power, special school students

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Authors: Milica Karadzic, Lidija Jevric, Sanja Podunavac-Kuzmanovic, Strahinja Kovacevic, Sinisa Markov, Aleksandar Okljesa, Andrea Nikolic, Marija Sakac, Katarina Penov Gasi

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This study considered the microbiological activity determination and molecular docking study for selected steroid derivatives of biomedical importance. Minimal inhibitory concentration (MIC) was determined for steroid derivatives against Staphylococcus aureus using macrodilution method. Some of the investigated steroid derivatives express bacteriostatic effect against Staphylococcus aureus. Molecular docking approaches are the most widely used techniques for predicting the binding mode of a ligand. Molecular docking study was done for steroid derivatives for androgen receptor negative prostate cancer cell line (PC-3) toward Human Cytochrome P450 CYP17A1. The molecules that had the smallest experimental IC50 values confirmed their ability to dock into active place using suitable molecular docking procedure. The binding disposition of those molecules was thoroughly investigated. Microbiological analysis and molecular docking study were conducted with aim to additionally characterize selected steroid derivatives for future investigation regarding their biological activity and to estimate the binding-affinities of investigated derivatives. This article is based upon work from COST Action (TD1305), supported by COST (European Cooperation and Science and Technology).

Keywords: binding affinity, minimal inhibitory concentration, molecular docking, pc-3 cell line, staphylococcus aureus, steroids

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Authors: Vojtěch Gybas, Libor Klubal, Kateřina Kostolányová

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Nowadays, mobile touch technologies, such as tablets, are an integral part of teaching and learning in many special elementary schools. Many special education teachers tend to choose an iPad tablet with iOS. The reason is simple; the iPad has a function for pupils with special educational needs. If we decide to use tablets in teaching, in general, first we should try to stimulate the cognitive abilities of the pupil at the highest level, while holding the pupil’s attention on the task, when working with the device. This paper will describe how student attention can be increased by eliminating the working environment of selected applications, while using iPads with pupils in a special elementary school. Assisted function approach is highly effective at eliminating unwanted touching by a pupil when working on the desktop iPad, thus actively increasing the pupil´s attention while working on specific educational applications. During the various stages of the action, the research was conducted via data collection and interpretation. After a phase of gaining results and ideas for practice and actions, we carried out the check measurement, this time using the tool-assisted approach. In both cases, the pupils worked in the Math Board application and the resulting differences were evident.

Keywords: special elementary school, a mobile touch device, iPad, attention, Math Board

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Authors: Natany Rodrigues De Carvalho, Denise Bomtempo Birche De Carvalho

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The purpose of this study is to analyze the Special Testimony as a methodology for social workers to ensure the rights of children and adolescents who are victims of sexual violence. The specific objectives are: a) to contextualize, through the specialized literature, the social history of childhood and adolescence; b) to investigate, in the scientific literature, the sexual violence against children and adolescents as an analytical category; c) identify, with the social workers, if there is any defense of children and adolescents in the special testimony. To answer the research objectives we use qualitative research, in three axes that complement each other: a) participant observation through the insertion in the research field (supervised internship I and II); b) survey of literature on the subject; c) semi-structured interviews with social workers of the TJDFT. We used content analysis to systematize and interpret the collected data. The results of the research were organized into three chapters with the following contents: a) literature review, contextualizing the social history of childhood and adolescence to the present; b) sexual violence against children and adolescents and their categories of analysis; c) understanding of the special testimony in the Federal District and Territories in guaranteeing the rights of children and adolescents, identifying their main points from the perspective of social workers. The results showed how the lack of interdisciplinarity in the Special Testimony can lead to the non-integral protection of children and adolescents victims of sexual violence.

Keywords: childhood and adolescence, sexual violence, special testimony, social work

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Authors: Jayanthi Sivaraman

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Claudins are the important components of the tight junctions that play a key role in paracellular permeability. Among various members of Claudin family, Claudin 4 (CLDN4) is found to be overexpressed in ovarian, pancreatic carcinomas and other epithelial malignancies. Therefore, in this study, an attempt has been made to identify potent inhibitors for CLDN4 from the ZINC database using virtual screening, molecular docking and molecular dynamics simulations. A well refined molecular model of CLDN4 was built using Prime of Schrodinger v10.2(Template- PDB ID: 4P79). Approximately, 6 million compounds from ZINC database are subjected to high-throughput virtual screening (HTVS) against the active site of CLDN4. Molecular docking using GLIDE predicted ARG31, ASN142, ASP146 and ARG158 as critically important residues. Furthermore, three compounds from ZINC database (ZINC96331839, ZINC36533519 and ZINC75819394) showed highly promising ADME properties and binding affinity with stable conformation. The therapeutic efficiency of these lead compounds is evaluated and confirmed by in-vitro and in-vivo studies which leads to the development of novel anti-cancer drugs.

Keywords: ADME property, inhibitors, molecular docking, virtual screening

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Authors: Ronaldo de Lima Cardoso, Thiago V. C. Marcos, Felipe J. da Costa, Antonio C. da Oliveira, Paulo G. P. Toro

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The 14-X is a strategic project of the Brazil Air Force Command to develop a technological demonstrator of a hypersonic air-breathing propulsion system based on supersonic combustion programmed to flight in the Earth's atmosphere at 30 km of altitude and Mach number 10. The 14-X is under development at the Laboratory of Aerothermodynamics and Hypersonic Prof. Henry T. Nagamatsu of the Institute of Advanced Studies. The program began in 2007 and was planned to have three stages: development of the wave rider configuration, development of the scramjet configuration and finally the ground tests in the hypersonic shock tunnel T3. The install configuration of the model based in the scramjet of the 14-X in the test section of the hypersonic shock tunnel was made to proportionate and test the flight conditions in the inlet of the combustion chamber. Experimental studies with hypersonic shock tunnel require special techniques to data acquisition. To measure the pressure along the experimental model geometry tested we used 30 pressure transducers model 122A22 of PCB®. The piezoeletronic crystals of a piezoelectric transducer pressure when to suffer pressure variation produces electric current (PCB® PIEZOTRONIC, 2016). The reading of the signal of the pressure transducers was made by oscilloscope. After the studies had begun we observed that the pressure inside in the combustion chamber was lower than expected. One solution to improve the pressure inside the combustion chamber was install an obstacle to providing high temperature and pressure. To confirm if the combustion occurs was selected the spectroscopy emission technique. The region analyzed for the spectroscopy emission system is the edge of the obstacle installed inside the combustion chamber. The emission spectroscopy technique was used to observe the emission of the OH*, confirming or not the combustion of the mixture between atmospheric air in supersonic speed and the hydrogen fuel inside of the combustion chamber of the model. This paper shows the results of experimental studies of the supersonic combustion induced by shock wave performed at the Hypersonic Shock Tunnel T3 using the scramjet 14-X model. Also, this paper provides important data about the combustion studies using the model based on the engine of 14-X (second stage of the 14-X Program). Informing the possibility of necessaries corrections to be made in the next stages of the program or in other models to experimental study.

Keywords: 14-X, experimental study, ground tests, scramjet, supersonic combustion

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Authors: Guohua Cao, Xu Dong

Abstract:

X-ray Fluorescence Molecular Imaging (XFMI) holds great promise as a low-cost molecular imaging modality for biomedical applications with high chemical sensitivity. However, for in vivo biomedical applications, a key technical bottleneck is the relatively low chemical sensitivity of XFMI, especially at a reasonably low radiation dose. In laboratory x-ray source based XFMI, one of the main factors that limits the chemical sensitivity of XFMI is the scattered x-rays. We will present our latest findings on improving the chemical sensitivity of XFMI using excitation beam spectrum optimization. XFMI imaging experiments on two mouse-sized phantoms were conducted at three different excitation beam spectra. Our results show that the minimum detectable concentration (MDC) of iodine can be readily increased by five times via excitation spectrum optimization. Findings from this investigation could find use for in vivo pre-clinical small-animal XFMI in the future.

Keywords: molecular imaging, X-ray fluorescence, chemical sensitivity, X-ray scattering

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Authors: Begüm Terzi, Özlem Ateş Sönmezoğlu, Ahmet Yildirim

Abstract:

Drought is the most important factor that limiting the production and productivity of wheat in the world. The yield of wheat, which is one of the most important crop in the world, reduced depend on drought. Researches to minimize effects of drought are one of the most important about breeding of drought resistant varieties. In recent years, benefiting from the drought resistance wild species and rapid advances in molecular biology studies, researches about drought have been accelerated and number of studies were made on molecular plant breeding which included the molecular mechanisms related to drought resistance. The aim of the present study was characterization of some bread wheat lines for drought tolerance which commonly cultivated in different location of Turkey. In this study, registered 9 bread wheat varieties which on the physiological tests about drought tolerance and 10 bread wheat line has been developed by Transitional Zone Agricultural Research Institute were used. SSR, STS, RAPD and SNP markers that associated with drought tolerance were used. The polymorphisms of the markers were determined by screening of two control varieties. For these purpose 40 molecular markers were used and 12 markers of them were polymorphic among the drought tolerance and the drought sensitive varieties. Control varieties were screened using polymorphic markers. All the DNAs on the genotypes will be searched for the presence of QTLs mapped to different chromosomes. Result of the research, the studied genotypes will be grouped according to drought tolerance and will be detected drought tolerance varieties by molecular markers. In addition, the results will be compared also with physiological tests. The drought tolerant wheat genotypes may be used in breeding studies related to drought stress.

Keywords: bread wheat, drought, molecular marker, Triticum aestivum

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Authors: Hamdi Amroun, Yacine Benziani, Mehdi Ammi

Abstract:

In this paper, we want to determine whether the accurate prediction of nicotine concentration can be obtained by using a network of smart objects and an e-cigarette. The approach consists of, first, the recognition of factors influencing smoking cessation such as physical activity recognition and participant’s behaviors (using both smartphone and smartwatch), then the prediction of the configuration of the e-cigarette (in terms of nicotine concentration, power, and resistance of e-cigarette). The study uses a network of commonly connected objects; a smartwatch, a smartphone, and an e-cigarette transported by the participants during an uncontrolled experiment. The data obtained from sensors carried in the three devices were trained by a Long short-term memory algorithm (LSTM). Results show that our LSTM-based model allows predicting the configuration of the e-cigarette in terms of nicotine concentration, power, and resistance with a root mean square error percentage of 12.9%, 9.15%, and 11.84%, respectively. This study can help to better control consumption of nicotine and offer an intelligent configuration of the e-cigarette to users.

Keywords: Iot, activity recognition, automatic classification, unconstrained environment

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Authors: Asli Faiza, Khamouli Saida

Abstract:

With the development of computer tools over the past 20 years. Molecular modeling and, more precisely, molecular docking has very quickly entered field of pharmaceutical research. EGFR enzyme involved in cancer disease.Our work consists of studying the inhibition of EGFR (1M17) with deferent inhibitors derived from quinazoline and quinoline by molecular docking. The values of ligands L148 and L177 are the best ligands for inhibit the activity of 1M17 since it forms a stable complex with this enzyme by better binding to the active site. The results obtained show that the ligands L148 and L177 give weak interactions with the active site residues EGFR (1M17), which stabilize the complexes formed of this ligands, which gives a better binding at the level of the active site, and an RMSD of L148 [1,9563 Å] and of L177 [ 1,2483 Å]. [1, 9563, 1.2483] Å

Keywords: docking, EGFR, quinazoline, quinoliène, MOE

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Authors: Mohamad Mohsen Yavarizadeh

Abstract:

Polystyrene (PS) and related homopolymers are brittle materials that typically fail in tensile tests at very low strains. These polymers can be toughened by the addition of rubbery particles which initiate a large number of crazes that produce substantial plastic strain at relatively low stresses. Considerable energy is dissipated in the formation of these crazes, producing a relatively tough material that shows an impact toughness of more than 5 times of pure PS. While cross linking of rubbery phase is necessary in aforementioned mechanism of toughening, another mechanism of toughening was also introduced in which low molecular weight liquid rubbers can also toughen PS when dispersed in the form of small pools in the glassy matrix without any cross linking. However, this new mechanism which is based on local plasticization, fails to act properly at high strain rate deformations, i.e. impact tests. In this work, the idea of combination of these two mechanisms was tried. To do so, Polybutadiene rubbers (PB) with bimodal distribution of molecular weight were prepared in which, comparable fractions of very high and very low molecular weight rubbers were mixed. Incorporation of these materials in PS matrix in a reactive process resulted in more significant increases in toughness of PS. In other words, although low molecular weight PB is ineffective in high strain rate impact test by itself, it showed a significant synergistic effect when combined with high molecular weight PB. Surprisingly, incorporation of just 10% of low molecular weight PB doubled the impact toughness of regular high impact PS (HIPS). It was observed that most of rubbery particles could initiate crazes. The effectiveness of low molecular weight PB in impact test was attributed to low strain rate deformation of each individual craze as a result of producing a large number of crazes in this material. In other words, high molecular weight PB chains make it possible to have an appropriate dispersion of rubbery phase in order to create a large number of crazes in the PS matrix and consequently decrease the velocity of each craze. Low molecular weight PB, in turn, would have enough time to locally plasticize craze fibrils and enhance the energy dissipation.

Keywords: molecular weight distribution, polystyrene, toughness, homopolymer

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Authors: Siti Ruhliah Lizarose Samion, Mohamed Sukri Mat Ali, Con Doolan

Abstract:

The present work is an experimental investigation of adapting a passive treatment leading edge serrations over a rod-airfoil flow-induced noise generation. The leading edge serrations are bio-inspired from a barn-owl silent flight. The rod-airfoil configuration is a benchmark configuration taken to investigate airfoil-turbulence interaction noise (ATIN). Location of serrations placed and the wideness of serrations are the two parameters taken in this study. The ATIN is reduced up to 3.5 dB for a wide leading serrations case. A correlation is found between the wideness of serrations and the noise reduction mechanism of the airfoil.

Keywords: aerodynamic noise, leading edge serrations, rod-airfoil, experiment

Procedia PDF Downloads 320