Search results for: the special molecular configuration of thorium sulfide ThS
Commenced in January 2007
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Paper Count: 5398

Search results for: the special molecular configuration of thorium sulfide ThS

5218 Bioinformatic Approaches in Population Genetics and Phylogenetic Studies

Authors: Masoud Sheidai

Abstract:

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

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5217 Looking Forward, Looking Back: A Critical Reflection on the Impact of the Special Needs Assistant Scheme on Inclusionary Practices for Children with Significant Care Needs in the Irish Education System

Authors: C. P. Griffin

Abstract:

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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5216 Downhole Corrosion Inhibition Treatment for Water Supply Wells

Authors: Nayif Alrasheedi, Sultan Almutairi

Abstract:

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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5215 A Proper Continuum-Based Reformulation of Current Problems in Finite Strain Plasticity

Authors: Ladislav Écsi, Roland Jančo

Abstract:

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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5214 Some Integral Inequalities of Hermite-Hadamard Type on Time Scale and Their Applications

Authors: Artion Kashuri, Rozana Liko

Abstract:

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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5213 The Influence of Step and Fillet Shape on Nozzle Endwall Heat Transfer

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

Abstract:

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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5212 Efficacy of Music for Improving Language in Children with Special Needs

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

Abstract:

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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5211 Supply Network Design for Production-Distribution of Fish: A Sustainable Approach Using Mathematical Programming

Authors: Nicolás Clavijo Buriticá, Laura Viviana Triana Sanchez

Abstract:

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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5210 Modeling Operating Theater Scheduling and Configuration: An Integrated Model in Health-Care Logistics

Authors: Sina Keyhanian, Abbas Ahmadi, Behrooz Karimi

Abstract:

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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5209 Microbiological Activity and Molecular Docking Study of Selected Steroid Derivatives of Biomedical Importance

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

Abstract:

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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5208 Students with Severe Learning Disabilities in Mainstream Classes: A Study of Comprehensions amongst School Staff and Parents Built on Observations and Interviews in a Phenomenological Framework

Authors: Inger Eriksson, Lisbeth Ohlsson, Jeremias Rosenqvist

Abstract:

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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5207 Structure-Based Virtual Screening to Identify CLDN4 Inhibitors

Authors: Jayanthi Sivaraman

Abstract:

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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5206 X-Ray Fluorescence Molecular Imaging with Improved Sensitivity for Biomedical Applications

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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5205 Assisted Approach as a Tool for Increasing Attention When Using the iPad in a Special Elementary School: Action Research

Authors: Vojtěch Gybas, Libor Klubal, Kateřina Kostolányová

Abstract:

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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5204 The Special Testimony as a Methodology for Social Workers to Ensure the Rights of Children and Adolescents Who Are Victims of Sexual Violence

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

Abstract:

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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5203 Characterization of Some Bread Wheat Genotypes for Drought Tolerance Using Molecular Markers

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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5202 Molecular Docking Study of Quinazoline and Quinoline Derivatives against EGFR

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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5201 Effect of Molecular Weight Distribution on Toughening Performance of Polybutadiene in Polystyrene

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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5200 In-silico DFT Study, Molecular Docking, ADMET Predictions, and DMS of Isoxazolidine and Isoxazoline Analogs with Anticancer Properties

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

Abstract:

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

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

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5199 Experimental Analysis of Supersonic Combustion Induced by Shock Wave at the Combustion Chamber of the 14-X Scramjet Model

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

Abstract:

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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5198 Long Short-Term Memory Based Model for Modeling Nicotine Consumption Using an Electronic Cigarette and Internet of Things Devices

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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5197 Experimental Investigation on Noise from Rod-Airfoil with Leading Edge Serrations

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

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5196 Ferrites of the MeFe2O4 System (Me – Zn, Cu, Cd) and Their Two Faces

Authors: B. S. Boyanov, A. B. Peltekov, K. I. Ivanov

Abstract:

The ferrites of Zn, Cd, Cu, and mixed ferrites with NiO, MnO, MgO, CoO, ZnO, BaO combine the properties of dielectrics, semiconductors, ferro-magnets, catalysts, etc. The ferrites are used in an impressive range of applications due to their remarkable properties. A specific disadvantage of ferrites is that they are undesirably obtained in a lot of processes connected with metal production. They are very stable and poorly soluble compounds. The obtained ZnFe2O4 in zinc production connecting about 15% of the total zinc remains practically insoluble in dilute solutions of sulfuric acid. This decreases the degree of recovery of zinc and necessitates to further process the zinc-containing cake. In this context, the ferrites; ZnFe2O4, CdFe2O4, and CuFe2O4 are synthesized in laboratory conditions using ceramic technology. Their homogeneity and structure are proven by X-Ray diffraction analysis and Mössbauer spectroscopy. The synthesized ferrites are subjected to strong acid and high temperature leaching with solutions of H2SO4, HCl, and HNO3 (7, 10 and 15 %). The results indicate that the highest degree of leaching of Zn, Cd, and Cu from the ferrites is achieved by use of HCl. The resulting values for the degree of leaching of metals using H2SO4 are lower, but still remain significantly higher for all of the experimental conditions compared to the values obtained using HNO3. Five zinc sulfide concentrates are characterized for iron content by chemical analysis, Web-based Information System, and iron phases by Mössbauer spectroscopy. The charging was optimized using the criterion of minimal amount of zinc ferrite produced when roasting the concentrates in a fluidized bed. The results obtained are interpreted in terms of the hydrometallurgical zinc production and maximum recovery of zinc, copper and cadmium from initial zinc sulfide concentrates after their roasting.

Keywords: hydrometallurgy, inorganic acids, solubility, zinc ferrite

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5195 Improving Efficiencies of Planting Configurations on Draft Environment of Town Square: The Case Study of Taichung City Hall in Taichung, Taiwan

Authors: Yu-Wen Huang, Yi-Cheng Chiang

Abstract:

With urban development, lots of buildings are built around the city. The buildings always affect the urban wind environment. The accelerative situation of wind caused of buildings often makes pedestrians uncomfortable, even causes the accidents and dangers. Factors influencing pedestrian level wind including atmospheric boundary layer, wind direction, wind velocity, planting, building volume, geometric shape of the buildings and adjacent interference effects, etc. Planting has many functions including scraping and slowing urban heat island effect, creating a good visual landscape, increasing urban green area and improve pedestrian level wind. On the other hand, urban square is an important space element supporting the entrance to buildings, city landmarks, and activity collections, etc. The appropriateness of urban square environment usually dominates its success. This research focuses on the effect of tree-planting on the wind environment of urban square. This research studied the square belt of Taichung City Hall. Taichung City Hall is a cuboid building with a large mass opening. The square belt connects the front square, the central opening and the back square. There is often wind draft on the square belt. This phenomenon decreases the activities on the squares. This research applies tree-planting to improve the wind environment and evaluate the effects of two types of planting configuration. The Computational Fluid Dynamics (CFD) simulation analysis and extensive field measurements are applied to explore the improve efficiency of planting configuration on wind environment. This research compares efficiencies of different kinds of planting configuration, including the clustering array configuration and the dispersion, and evaluates the efficiencies by the SET*.

Keywords: micro-climate, wind environment, planting configuration, comfortableness, computational fluid dynamics (CFD)

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5194 The Effect of Molecular Weight on the Cross-Linking of Two Different Molecular Weight LLDPE Samples

Authors: Ashkan Forootan, Reza Rashedi

Abstract:

Polyethylene has wide usage areas such as blow molding, pipe, film, cable insulation. However, regardless to its growing applications, it has some constraints such as the limited 70C operating temperature. Polyethylene thermo setting procedure whose molecules are knotted and 3D-molecular-network formed , is developed to conquer the above problem and to raise the applicable temperature of the polymer. This paper reports the cross-linking for two different molecular weight grades of LLDPE by adding 0.5, 1, and 2% of DCP (Dicumyl Peroxide). DCP was chosen for its prevalence among various cross-linking agents. Structural parameters such as molecular weight, melt flow index, comonomer, number of branches,etc. were obtained through the use of relative tests as Gel Permeation Chromatography and Fourier Transform Infra Red spectrometer. After calculating the percentage of gel content, properties of the pure and cross-linked samples were compared by thermal and mechanical analysis with DMTA and FTIR and the effects of cross-linking like viscous and elastic modulus were discussed by using various structural paprameters such as MFI, molecular weight, short chain branches, etc. Studies showed that cross-linked polymer, unlike the pure one, had a solid state with thermal mechanical properties in the range of 110 to 120C and this helped overcome the problem of using polyethylene in temperatures near the melting point.

Keywords: LLDPE, cross-link, structural parameters, DCP, DMTA, GPC

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5193 Improving Music Appreciation and Narrative Abilities of Students with Intellectual Disabilities through a College Service-Learning Model

Authors: Shan-Ken Chien

Abstract:

This research aims to share the application of the Music and Narrative Curriculum developed through a college community service-learning course to a special education classroom in a local secondary school. The development of the Music and Narrative Curriculum stems from the music appreciation courses that the author has taught at the university. The curriculum structure consists of three instructional phases, each with three core literacy. This study will show the implementation of an eighteen-week general music education course, including classroom training on the university campus and four intervention music lessons in a special education classroom. Students who participated in the Music and Narrative Curriculum came from two different parts. One is twenty-five college students enrolling in Music Literacy and Community Service-Learning, and the other one is nine junior high school students with intellectual disabilities (ID) in a special education classroom. This study measures two parts. One is the effectiveness of the Music and Narrative Curriculum in applying four interventions in music lessons in a special education classroom, and the other is measuring college students' service-learning experiences and growth outcomes.

Keywords: college service-learning, general music education, music literacy, narrative skills, students with special needs

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5192 Quantitative Structure–Activity Relationship Analysis of Some Benzimidazole Derivatives by Linear Multivariate Method

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

Abstract:

The relationship between antibacterial activity of eighteen different substituted benzimidazole derivatives and their molecular characteristics was studied using chemometric QSAR (Quantitative Structure–Activity Relationships) approach. QSAR analysis has been carried out on inhibitory activity towards Staphylococcus aureus, by using molecular descriptors, as well as minimal inhibitory activity (MIC). Molecular descriptors were calculated from the optimized structures. Principal component analysis (PCA) followed by hierarchical cluster analysis (HCA) and multiple linear regression (MLR) was performed in order to select molecular descriptors that best describe the antibacterial behavior of the compounds investigated, and to determine the similarities between molecules. The HCA grouped the molecules in separated clusters which have the similar inhibitory activity. PCA showed very similar classification of molecules as the HCA, and displayed which descriptors contribute to that classification. MLR equations, that represent MIC as a function of the in silico molecular descriptors were established. The statistical significance of the estimated models was confirmed by standard statistical measures and cross-validation parameters (SD = 0.0816, F = 46.27, R = 0.9791, R2CV = 0.8266, R2adj = 0.9379, PRESS = 0.1116). These parameters indicate the possibility of application of the established chemometric models in prediction of the antibacterial behaviour of studied derivatives and structurally very similar compounds.

Keywords: antibacterial, benzimidazole, molecular descriptors, QSAR

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5191 Molecular Interaction of Acetylcholinesterase with Flavonoids Involved in Neurodegenerative Diseases

Authors: W. Soufi, F. Boukli Hacene, S. Ghalem

Abstract:

Alzheimer's disease (AD) is a neurodegenerative disease that leads to a progressive and permanent deterioration of nerve cells. This disease is progressively accompanied by an intellectual deterioration leading to psychological manifestations and behavioral disorders that lead to a loss of autonomy. It is the most frequent of degenerative dementia. Alzheimer's disease (AD), which affects a growing number of people, has become a major public health problem in a few years. In the context of the study of the mechanisms governing the evolution of AD disease, we have found that natural flavonoids are good acetylcholinesterase inhibitors that reduce the rate of ßA secretion in neurons. This work is to study the inhibition of acetylcholinesterase (AChE) which is an enzyme involved in Alzheimer's disease, by methods of molecular modeling. These results will probably help in the development of an effective therapeutic tool in the fight against the development of Alzheimer's disease. Our goal of the research is to study the inhibition of acetylcholinesterase (AChE) by molecular modeling methods.

Keywords: Alzheimer's disease, acetylcholinesterase, flavonoids, molecular modeling

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5190 Separate Production of Hydrogen and Methane from Ethanol Wastewater Using Two-Stage UASB: Micronutrient Transportation

Authors: S. Jaikeaw, S. Chavadej

Abstract:

The objective of this study was to determine the effects of COD loading rate on hydrogen and methane production and micronutrient transportation using a two-stage upflow anaerobic sludge blanket (UASB) system under mesophilic temperature (37°C) with a constant recycle ratio of 1:1 (final effluent flow rate: feed flow rate). The first (hydrogen) UASB unit having 4 L liquid holding volume was controlled at pH 5.5 but the second (methane) UASB unit having 24 L liquid holding volume had no pH control. The two-stage UASB system operated at different COD loading rates from 8 to 20 kg/m³d based on total UASB working volume. The results showed that, at the optimum COD loading rate of 13 kg/m³d, the produced gas from the hydrogen UASB unit contained 1.5% H₂, 16.5% CH₄, and 82% CO₂ with H₂S of 252 ppm and also provided a hydrogen yield of 1.66 mL/g COD removed (or 0.56 mL/g COD applied) and a specific hydrogen production rate of 156.85 ml H₂/LRd (or 5.12 ml H₂/g MLVSS d). Under the optimum COD loading rate, the produced gas from the methane UASB unit mainly contained methane and carbon dioxide without hydrogen of 74 and 26%, respectively with hydrogen sulfide of 287 ppm and the system also provided a maximum methane yield of 407.00 mL/g COD removed (or 263.23 mL/g COD applied) and a specific methane production rate of 2081.44 ml CH₄/LRd (or 99.75 ml CH₄/g MLVSS d). Under the optimum COD loading rate, all micronutrients markedly dropped by the sulfide precipitation reactions. The reduction of micronutrients mostly appeared in the methane UASB unit. Under the studied conditions, both Co and Ni were found to be greatly precipitated out, causing the deficiency to microbial activity. It is hypothesized that an addition of both Co and Ni can improve the methanogenic activity.

Keywords: hydrogen and methane production, ethanol wastewater, a two-stage upflow anaerobic blanket (UASB) system, mesophillic temperature, microbial concentration (MLVSS), micronutrients

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5189 Heart Rate Variability Responses Pre-, during, and Post-Exercise among Special Olympics Athletes

Authors: Kearney Dover, Viviene Temple, Lynneth Stuart-Hill

Abstract:

Heart Rate Variability (HRV) is the beat-to-beat variation in adjacent heartbeats. HRV is a non-invasive measure of the autonomic nervous system (ANS) and provides information about the sympathetic (SNS) and parasympathetic (PNS) nervous systems. The HRV of a well-conditioned heart is generally high at rest, whereas low HRV has been associated with adverse outcomes/conditions, including congestive heart failure, diabetic neuropathy, depression, and hospital admissions. HRV has received very little research attention among individuals with intellectual disabilities in general or Special Olympic athletes. Purpose: 1) Having a longer post-exercise rest and recovery time to establish how long it takes for the athletes’ HRV components to return to pre-exercise levels, 2) To determine if greater familiarization with the testing processes influences HRV. Participants: Two separate samples of 10 adult Special Olympics athletes will be recruited for 2 separate studies. Athletes will be between 18 and 50 years of age and will be members of Special Olympics BC. Anticipated Findings: To answer why the Special Olympics athletes display poor cardiac responsiveness to changes in autonomic modulation during exercise. By testing the cortisol levels in the athletes, we can determine their stress levels which will then explain their measured HRV.

Keywords: 6MWT, autonomic modulation, cortisol levels, intellectual disability

Procedia PDF Downloads 289