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

Authors: Ling Dai

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Surface-sensing devices such as atomic force microscope have been widely used to characterize the surface structure and properties of nanoscale polymer films. However, using molecular dynamics simulations, we show that there is intrinsic and unavoidable inelastic deformation at polymer surfaces induced by the sensing tip. For linear chain polymers like perfluoropolyether, such tip-induced deformation derives from the differences in the atomic interactions which are atomic specie-based Van der Waals interactions, and resulting in atomic shuffling and causing inelastic alternation in both molecular structures and mechanical properties at the regions of the polymer surface. For those aromatic chain polymers like epoxy, the intrinsic deformation is depicted as the intra-chain rotation of aromatic rings and kinking of linear atomic connections. The present work highlights the need to reinterpret the data obtained from surface-sensing tests by considering this intrinsic inelastic deformation occurring at polymer surfaces.

Keywords: polymer, surface, nano, molecular dynamics

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

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Prion is a protein substance whose certain form is considered as infectious agent. It is presumed to be the cause of the transmissible spongiform encephalopathies (TSEs). The protein it is composed of, called PrP, can fold in structurally distinct ways. At least one of those 3D structures is transmissible to other prion proteins. Prions can be found in brain tissue of healthy people and have certain biological role. The structure of prions naturally occurring in healthy organisms is marked as PrPc, and the structure of infectious prion is labeled as PrPSc. PrPc may play a role in synaptic plasticity and neuronal development. Also, it may be required for neuronal myelin sheath maintenance, including a role in iron uptake and iron homeostasis. PrPSc can be considered as an environmental pollutant. The main aim of this study was to carry out the molecular modeling and calculation of molecular descriptors (lipophilicity, physico-chemical and topological descriptors) of structurally diverse compounds which can be considered as anti-prion agents. Molecular modeling was conducted applying ChemBio3D Ultra version 12.0 software. The obtained 3D models were subjected to energy minimization using molecular mechanics force field method (MM2). The cutoff for structure optimization was set at a gradient of 0.1 kcal/Åmol. The Austin Model 1 (AM-1) was used for full geometry optimization of all structures. The obtained set of molecular descriptors is applied in analysis of similarities and dissimilarities among the tested compounds. This study is an important step in further development of quantitative structure-activity relationship (QSAR) models, which can be used for prediction of anti-prion activity of newly synthesized compounds.

Keywords: chemometrics, molecular modeling, molecular descriptors, prions, QSAR

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Authors: Szu-Yin Chu

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Self-determination has been particularly influential in obtaining a better quality of life through successful transition processes for students with disabilities. The development of self-determination through learning has raised attention at an early age. This study used a survey questionnaire to construct the understanding of the self-determination in Taiwan, learn the perspectives about the environmental and situational contexts where the respondents expect children to display self-determination skills in different cultures. Specifically, the research questions are: (a) What are Taiwanese families’ general perspectives about the development of foundations of self-determination for young children with special needs? and (b) how does families’ demographic background (i.e., income level, educational background) and child characteristics (i.e., age, emotional or behavior problems) impact Taiwanese families’ perspectives on the foundations of self-determination across three critical components (i.e., choice-making and problem-solving, self-regulation, and engagement) for young children with special needs? Data from 125 participants were gathered and analyzed. The findings suggested that Taiwanese families showed very positive attitudes toward promoting a foundation of self-determination for young children with special needs. Families’ income level and child’s severity of emotional/behavioral problems were two variables that were found to impact families’ views on their child’s foundational self-determination skills. Implications for future research and practice in supporting families to promote foundations of self-determination for young children with special needs will be provided.

Keywords: disabilities, self-determination, Taiwan, young children

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Authors: Angana Bhattacharya, Rakesh Sarkar, Gagan Kumar

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Toroidal resonances, a new class of electromagnetic excitations, demonstrate exceptional properties as compared to electric and magnetic dipolar resonances. The advantage of narrow linewidth in toroidal resonance is utilized in this proposed work, where a bilayer metamaterial (MM) sensor has been designed in the terahertz frequency regime (THz). A toroidal MM geometry in a single layer is first studied. A second identical MM geometry placed on top of the first layer results in the coupling of toroidal excitations, leading to an increase in the quality factor (Q) of the resonance. The sensing capability of the resonance is studied. Further, the dynamic switching from an 'off' stage to an 'on' stage in the bilayer configuration is explored. The ardent study of such toroidal bilayer MMs could provide significant potential in the development of bio-molecular and chemical sensors, switches, and modulators.

Keywords: toroidal resonance, bilayer, metamaterial, terahertz, sensing, switching

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Authors: Ana Mercedes Vernia Carrasco

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The objective of this work is to reflect through the theoretical framework on the access to the university for the formation of a degree in a teacher of primary education. The University Access Tests in Spain evaluate a series of skills and competencies in writing, which leave aside the sample of another set of skills and tools that this type of test cannot evaluate. In the last years, a very much diversified student body has arrived in the classrooms of the Universities. Nowadays, talking about special education means attending to the changes that are being experienced in this area. At present, the educational model focuses on the reinforcement by the educational institutions so that they form the students according to their personal characteristics and that it is not the students that must adapt to the system. A bibliographic review plus some years of experience in training for the future teacher allows us to make an initial assessment about the lack of rigor in the tests of access to the university. In conclusion, we can say that, although we are not a specialist in the type of Special Educational Needs that can manifest the students, therefore, we understand that teacher today needs training and support to develop their teaching with the best quality possible. These teacher and student needs also imply more institutional support.

Keywords: training, special needs, didactics, music

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Authors: Abdulmannan Fadel

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Arabinoxylan is a non-starch polysaccharide (NSP), which is one of the most important polysaccharides contained within cereal grains. Wheat endosperm pentosan and rice bran contain a significant amount of arabinoxylan (7% in rice bran and 10-12% in wheat endosperm pentosan). Several methods have been used for arabinoxylan extraction with varying degrees of success e.g. enzymatic and alkaline treatment. Yet, the use of extrusion alone as a pre-treatment to increase the yield and reduce the molecular weight in wheat endosperm pentosan and rice bran has not been investigated. The samples (wheat pentosan and rice bran) were extruded using a Twin-screw extruder at a range of screw speeds (80 and 160 rpm) and barrel temperatures range (80 to 140°C) with a throughput of 30 Kg hr-1 and moisture content of 25%. Arabinoxylans were extracted with water and the extraction yield and molecular weight was determined using size exclusion high-pressure liquid chromatography system. It was found that increasing screw speed from 80 rpm to 160 rpm, did not effect the extraction yield (p < 0.05) of arabinoxylan from either the wheat endosperm pentosan or the rice bran. However, the molecular weight of the extracted arabinoxylans from pentosan was found to decrease with increasing screw speed in wheat endosperm pentosan. These low molecular weight arabinoxylans have been suggested as immunomodulators.

Keywords: arabinoxylans, extrusion, wheat endosperm pentosan, rice bran

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Authors: Filimonova Alexanra

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Inviscid incompressible fluid flows are considered. The object of the study is a vortex parquet – a structure consisting of distributed vortex spots of different directions, occupying the entire plane. The main attention is paid to the study of advection processes of passive particles in the corresponding velocity field. The dynamics of the vortex structures is considered in a rectangular region under the assumption that periodic boundary conditions are imposed on the stream function. Numerical algorithms are based on the solution of the initial-boundary value problem for nonstationary Euler equations in terms of vorticity and stream function. For this, the spectral-vortex meshless method is used. It is based on the approximation of the stream function by the Fourier series cut and the approximation of the vorticity field by the least-squares method from its values in marker particles. A vortex configuration, consisting of four vortex patches is investigated. Results of a numerical study of the dynamics and interaction of the structure are presented. The influence of the patch radius and the relative position of positively and negatively directed patches on the processes of interaction and mixing is studied. The obtained results correspond to the following possible scenarios: the initial configuration does not change over time; the initial configuration forms a new structure, which is maintained for longer times; the initial configuration returns to its initial state after a certain period of time. The processes of mass transfer of vorticity by liquid particles on a plane were calculated and analyzed. The results of a numerical analysis of the particles dynamics and trajectories on the entire plane and the field of local Lyapunov exponents are presented.

Keywords: ideal fluid, meshless methods, vortex structures in liquids, vortex parquet.

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Authors: Chiou-Shiue Ko

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As is explicitly stipulated in Article 7 of the Enforcement Rules of the Special Education Act as amended in 1998, "in principle, children with disabilities should be integrated with normal children for preschool education". Since then, all cities and counties have been committed to promoting preschool inclusive education. The Education Department, New Taipei City Government, has been actively recruiting advisory groups of professors to assist in the implementation of inclusive education in preschools since 2001. Since 2011, the author of this study has been guiding Preschool Rainbow to implement inclusive education. Through field observations, meetings, and teaching demonstration seminars, this study explored the process of how inclusive education has been successfully implemented in collaboration with teachers of special education classes and regular classes in Preschool Rainbow. The implementation phases for inclusive education in a single academic year include the following: 1) Preparatory stage. Prior to implementation, teachers in special education and regular classes discuss ways of conducting inclusive education and organize reading clubs to read books related to curriculum modifications that integrate the eight education strategies, early treatment and education, and early childhood education programs to enhance their capacity to implement and compose teaching plans for inclusive education. In addition to the general objectives of inclusive education, the objective of inclusive education for special children is also embedded into the Individualized Education Program (IEP). 2) Implementation stage. Initially, a promotional program for special education is implemented for the children to allow all the children in the preschool to understand their own special qualities and those of special children. After the implementation of three weeks of reverse inclusion, the children in the special education classes are put into groups and enter the regular classes twice a week to implement adjustments to their inclusion in the learning area and the curriculum. In 2013, further cooperation was carried out with adjacent hospitals to perform development screening activities for the early detection of children with developmental delays. 3) Review and reflection stage. After the implementation of inclusive education, all teachers in the preschool are divided into two groups to record their teaching plans and the lessons learned during implementation. The effectiveness of implementing the objective of inclusive education is also reviewed. With the collaboration of all teachers, in 2015, Preschool Rainbow won New Taipei City’s “Preschool Light” award as an exceptional model for inclusive education. Its model of implementing inclusive education can be used as a reference for other preschools.

Keywords: collaboration, inclusive education, preschool, teachers, special education classes, regular classes

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Authors: Lubisi L. V., Madumo M. B., Mudau N. P., Makhuvele L., Sibuyi M. M.

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Background and Aims: Learners with disabilities can be integrated into mainstream schools, whereas there are those learners that are accommodated in special schools based on the support needs they require. These needs, among others, pertain to access to high-intensity therapeutic support by physiotherapists, occupational therapists, and speech therapists. However, access to physiotherapists in low- and middle-income countries is limited, and this creates a knowledge gap in identifying, to the best of our knowledge, best practice patterns aligned with physiotherapy at special schools. This gap compromises the quality of support to be rendered towards strengthening rehabilitation and optimising the participation of learners with disabilities in special schools. The aim of the scoping review was to map the evidence on practice patterns employed by physiotherapists at special schools for learners with disabilities. Methods: The Preferred Reporting Items for Systematic Review and Meta-Analysis (PRISMA) guidelines were followed. Key terms regarding physiotherapy practice patterns for learners with disabilities at special schools were used to search the literature on the databases. Literature was sourced from Google Scholar, EBSCO, PEDro, PubMed, and Research Gate from 2013 to 2023. A total of 28 articles were initially retrieved and after a process of screening and exclusion, nine articles were included. All the researchers reviewed the articles for eligibility. Articles were initially screened based on the titles, followed by full text. Articles written in English or translated into English mentioned physical / physiotherapy interventions in special schools, both published and unpublished, were included. A qualitative data extraction template was developed and an inductive approach to thematic data analysis was used for included articles to see which themes emerged. Results: Three themes emerged after inductive thematic data analysis. 1. Collaboration with educators, parents, and therapists 2. Family Centred Approach 3. Telehealth. Conclusion: Collaboration is key in delivering therapeutic support to learners with disabilities at special schools. Physiotherapists need to be collaborators at the level of interprofessional and transprofessional. In addition, they need to explore technology to work remotely, especially when learners become absent physically from school.

Keywords: learners with disabilities, special school, physiotherapists, therapeutic support

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Authors: A. Latif Karimi, M. K. Shrimali

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Seismic design is a critical stage in the process of design and construction of a building. It includes strategies for designing earthquake-resistant buildings to ensure health, safety, and security of the building occupants and assets. Hence, it becomes very important to understand the behavior of structural members precisely, for construction of buildings that can yield a better response to seismic forces. This paper investigates the behavior of a typical structure when subjected to ground motion. The corresponding mode shapes and modal frequencies are studied to interpret the response of an actual structure using different fabricated models and 3D visual models. In this study, three different structural configurations are subjected to horizontal ground motion, and the effect of “stiffness eccentricity” and placement of infill walls are checked to determine how each parameter contributes in a building’s response to dynamic forces. The deformation data from lab experiments and the analysis on SAP2000 software are reviewed to obtain the results. This study revealed that seismic response in a building can be improved by introducing higher deformation capacity in the building. Also, proper design of infill walls and maintaining a symmetrical configuration in a building are the key factors in building stability during the earthquake.

Keywords: eccentricity, seismic response, mode shape, building configuration, building dynamics

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Authors: Ocotlán Díaz-Parra, Jorge A. Ruiz-Vanoye, Alejandro Fuentes-Penna, Beatriz Bernabe-Loranca, Patricia Ambrocio-Cruz, José J. Hernández-Flores

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The Maritime Platform Transport Problem of Solid, Special and Dangerous Waste consist of to minimize the monetary value of carry different types of waste from one location to another location using ships. We offer a novel mathematical, the characterization of the problem and the use CPLEX to find the optimal values to solve the Solid, Special and Hazardous Waste Transportation Problem of offshore platforms instances of Mexican state-owned petroleum company (PEMEX). The set of instances used are WTPLib real instances and the tool CPLEX solver to solve the MPTPSSDW problem.

Keywords: oil platform, transport problem, waste, solid waste

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Authors: X. F. Sun, X. D. Wen, L. J. Liu, C. C. Wu, Y. H. Jia

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The field reversed closed magnetic field configuration plasmoid has a potential for large thrust and high power propulsion missions such as deep space exploration due to its high plasma density and larger azimuthal current, which will be a most competitive program for the next generation electric propulsion technology. Moreover, without the electrodes, it also has a long lifetime. Thus, the research on this electric propulsion technology is quite necessary. The plasmoid will be formatted and accelerated by applying a rotation magnetic field (RMF) method. And, the essence of this technology lies on the generation of the azimuthal electron currents driven by RMF. Therefore, the effect of RMF current on the plasmoid acceleration efficiency is a concerned problem. In the paper, the influences of the penetration process of RMF in plasma, the relations of frequency and amplitude of input RF power with current strength and the RMF antenna configuration on the plasmoid acceleration efficiency will be given by a two-fluid numerical simulation method. The results show that the radio-frequency and input power have remarkable influence on the formation and acceleration of plasmoid. These results will provide useful advice for the development, and optimized designing of field reversed configuration plasmoid thruster.

Keywords: rotation magnetic field, current driven, plasma penetration, electric propulsion

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Authors: Rohan V. Ambekar, Shrirang N. Tande

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The present study estimates the seismic response reduction factor (R) of reinforced concrete special moment resisting frame (SMRF) with and without shear wall using static nonlinear (pushover) analysis. Calculation of response reduction factor (R) is done as per the new formulation of response reduction factor (R) given by Applied Technology Council (ATC)-19 which is the product of strength factor (Rs), ductility factor (Rµ) and redundancy factor (RR). The analysis revealed that these three factors affect the actual value of response reduction factor (R) and therefore they must be taken into consideration while determining the appropriate response reduction factor to be used during the seismic design process. The actual values required for determination of response reduction factor (R) is worked out on the basis of pushover curve which is a plot of base shear verses roof displacement. Finally, the calculated values of response reduction factor (R) of reinforced concrete special moment resisting frame (SMRF) with and without shear wall are compared with the codal values.

Keywords: response reduction factor, ductility ratio, base shear, special moment resisting frames

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Authors: Hafiz Md. HasanBabu, Khandaker Mohammad Mohi Uddin, Md. IstiakJaman Ami, Rahat Hossain Faisal

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Computing in biomolecular programming performs through the different types of reactions. Proteins and nucleic acids are used to store the information generated by biomolecular programming. DNA (Deoxyribose Nucleic Acid) can be used to build a molecular computing system and operating system for its predictable molecular behavior property. The DNA device has clear advantages over conventional devices when applied to problems that can be divided into separate, non-sequential tasks. The reason is that DNA strands can hold so much data in memory and conduct multiple operations at once, thus solving decomposable problems much faster. Programmable Logic Array, abbreviated as PLA is a programmable device having programmable AND operations and OR operations. In this paper, a DNA PLA is designed by different molecular operations using DNA molecules with the proposed algorithms. The molecular PLA could take advantage of DNA's physical properties to store information and perform calculations. These include extremely dense information storage, enormous parallelism, and extraordinary energy efficiency.

Keywords: biological systems, DNA computing, parallel computing, programmable logic array, PLA, DNA

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Authors: Rahayu Azkiya

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Career guidance is an integral part of education that aims to help students understand their interests, talents, and potential and provide direction in choosing an appropriate career path. Approximately 76 million people are working out of 17 million people with disabilities in 2022, and this number has become a focal point as career guidance is crucial among people with special needs. Therefore, this study explores how the career guidance program is implemented and what challenges are faced by teachers. This study employs a qualitative case study in one of the senior high schools for special needs (SMLB) in Depok, Indonesia. Meanwhile, the data analysis was done through thematic analysis. Data has been obtained through the interviews of two teachers who focused on the physically impaired and deaf. The results of this study show that (1) the school has implemented career guidance well, the students were selected in the first year to look for their talents and interests, and for the second and third years, students are trained to master their abilities. (2) There are still many challenges teachers face in implementing career guidance programs, such as a need for more human resources for both students and teachers, high curriculum demands, and simple facilities that hinder student progress. Therefore, this research shows that every child is unique, so schools must meet the standards of student needs and re-evaluate the various challenges that teachers and students still face. This research is expected to serve as an analysis material for the government's policy towards special needs schools in Indonesia.

Keywords: Students with Special Needs, Career Guidance Program, Implementation, Challenges

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Authors: O. G. Onuk, L. S. Taura, C. M. Eze, S. M. Ngaram

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The decay chain of radioactive elements in the laboratory and the verification of natural radioactivity of the human body was investigated using the High Purity Germanium (HPGe) detector. Properties of the HPGe detectors were also investigated. The efficiency and energy resolution of HPGe detector used in the laboratory was found to be excellent. The detector was calibrated three times so as to cover a wider energy range. Also the Centroid C of the detector was found to have a linear relationship with the energies of the known gamma-rays. Using the three calibrations of the detector, the energy of an unknown radionuclide was found to follow the decay chain of thorium-232 (232Th) and it was also found that an average adult has about 2.5g Potasium-40 (40K) in the body.

Keywords: detector, efficiency, energy, radionuclides, resolution

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Authors: A. B. Arani, R. Shojaee

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Electrical power distribution system is one of the vital infrastructures of an oil refinery, which requires wide area of study and planning before construction. In this paper, power distribution reliability of Tehran Refinery’s KHDS/GHDS unit has been taken into consideration to investigate the importance of these kinds of studies and evaluate the designed system. In this regard, the authors chose and evaluated different configurations of electrical power distribution along with the existing configuration with the aim of finding the most suited configuration which satisfies the conditions of minimum cost of electrical system construction, minimum cost imposed by loss of load, and maximum power system reliability.

Keywords: power distribution system, oil refinery, reliability, investment cost, interruption cost

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Authors: J. Mohammadpour, G. E. Lau, S. Cheng, A. Lee

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Numerical study was conducted using two synthetic jet actuators attached underneath a micro-channel. By fixing the oscillating frequency and diaphragm amplitude, the effects on the heat transfer within the micro-channel were investigated with two synthetic jets being in-phase and 180° out-of-phase at different orifice spacing. There was a significant benefit identified with two jets being 180° out-of-phase with each other at the orifice spacing of 2 mm. By having this configuration, there was a distinct pattern of vortex forming which disrupts the main channel flow as well as promoting thermal mixing at high velocity within the channel. Therefore, this configuration achieved higher cooling performance compared to the other cases studied in terms of the reduction in the maximum temperature and cooling uniformity in the silicon wafer.

Keywords: synthetic jets, microchannel, electronic cooling, computational fluid dynamics

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Authors: M. M. Sadeghi, S. Vahdani

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Masonry dome structures had been widely used for covering large spans in the past. The seismic assessment of these historical structures is very complicated due to the nonlinear behavior of the material, their rigidness, and special stability configuration. The assessment method based on energy balance concept, as well as the standard pushover analysis, is used to evaluate the effectiveness of these methods in the case of masonry dome structures. The Soltanieh dome building is used as an example to which two methods are applied. The performance points are given from superimposing the capacity, and demand curves in Acceleration Displacement Response Spectra (ADRS) and energy coordination are compared with the nonlinear time history analysis as the exact result. The results show a good agreement between the dynamic analysis and the energy balance method, but standard pushover method does not provide an acceptable estimation.

Keywords: energy balance method, pushover analysis, time history analysis, masonry dome

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Authors: Vigen Barkhudaryan

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The influence of external effects (γ-, UV–radiations, high temperature) in presence of air oxygen on structural transformations of low-density polyethylene (LDPE) have been investigated dependent on the polymers’ thickness, the intensity and the dose of external actions. The methods of viscosimetry, light scattering, turbidimetry and gelation measuring were used for this purpose. The comparison of influence of external effects on LDPE shows, that the destruction and cross-linking processes of macromolecules proceed simultaneously with all kinds of external effects. A remarkable growth of average molecular mass of LDPE along with the irradiation doses and heat treatment exposure growth was established. It was linear for the mass average molecular mass and at the initial doses is mainly the result of the increase of the macromolecular branching. As a result, the macromolecular hydrodynamic volumes have been changed, and therefore the dependence of viscosity average molecular mass on the doses was going through the minimum at initial doses. A significant change of molecular mass, sizes and shape of macromolecules of LDPE occurs under the influence of external effects. The influence is limited only by diffusion of oxygen during -irradiation and heat treatment. At UV–irradiation the influence is limited both by diffusion of oxygen and penetration of radiation. Consequently, the molecular transformations are deeper and evident in case of -irradiation, as soon as the polymer is transformed in a whole volume. It was also established, that the mechanism of molecular transformations in polymers from the surface layer distinctly differs from those of the sample deeper layer. A comparison of the results of these investigations allows us to conclude, that the mechanisms of influence of investigated external effects on polyethylene are similar.

Keywords: cross-linking, destruction, high temperature, LDPE, γ-radiations, UV-radiations

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Authors: Asho Ali

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Tuberculosis is a disease of grave concern which infects one-third of the global population. The high incidence of tuberculosis is further compounded by the increasing emergence of drug resistant strains including multi drug resistant (MDR). Global incidence MDR-TB is ~4%. Molecular epidemiological studies, based on the assumption that patients infected with clustered strains are epidemiologically linked, have helped understand the transmission dynamics of disease. It has also helped to investigate the basis of variation in Mycobacterium tuberculosis (MTB) strains, differences in transmission, and severity of disease or drug resistance mechanisms from across the globe. This has helped in developing strategies for the treatment and prevention of the disease including MDR.

Keywords: Mycobcaterium tuberculosis, molecular epidemiology, drug resistance, disease

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Authors: Keltoum Chahour, Mickael Binois

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Due to a lack of standardization during the invasive fractional flow reserve (FFR) procedure, the index is subject to many sources of uncertainties. In this paper, we investigate -through simulation- the effect of the (FFR) device position and configuration on the obtained value of the (FFR) fraction. For this purpose, we use computational fluid dynamics (CFD) in a 3D domain corresponding to a diseased arterial portion. The (FFR) pressure captor is introduced inside it with a given length and coefficient of bending to capture the (FFR) value. To get over the computational limitations, basically, the time of the simulation is about 2h 15min for one (FFR) value; we generate a Gaussian Process (GP) model for (FFR) prediction. The (GP) model indicates good accuracy and demonstrates the effective error in the measurement created by the random configuration of the pressure captor.

Keywords: fractional flow reserve, Gaussian processes, computational fluid dynamics, drift

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Authors: Sameh Ahmed, Khaled Galal

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Fiber-reinforced polymer (FRP) sandwich panels are increasingly making their way into structural engineering applications. One of these applications is the blast mitigation. This is attributed to FRP ability of absorbing considerable amount of energy relative to their low density. In this study, FRP sandwich panels are numerically studied using an explicit finite element code ANSYS AUTODYN. The numerical model is then validated with the experimental field tests in the literature. The inner core configurations that have been studied in the experimental field tests were formed from different orientations of the honeycomb shape. On the other hand, the conducted numerical study has proposed a new core configuration. The new core configuration is formulated from a combination of woven and honeycomb shapes. Throughout this study, two performance parameters are considered; the amount of the energy absorbed by the panels and the peak deformation of the panels. Following, a parametric study has been conducted with more variations of the studied parameters to examine the enhancement of the panels' performance. It is found that the numerical results have shown a good agreement with the experimental measurements. Furthermore, the analyses have revealed that using the proposed core configuration obviously enhances the FRP panels’ behavior when subjected to blast loads.

Keywords: blast load, fiber reinforced polymers, finite element modeling, sandwich panels

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Authors: Tokuei Sako, Paul-Antoine Hervieux

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The energy-level structure of a pair of electron and positron confined in a quasi-one-dimensional nano-scale potential well has been investigated focusing on its trend in the small limit of confinement strength ω, namely, the Wigner molecular regime. An anisotropic Gaussian-type basis functions supplemented by high angular momentum functions as large as l = 19 has been used to obtain reliable full configuration interaction (FCI) wave functions. The resultant energy spectrum shows a band structure characterized by ω for the large ω regime whereas for the small ω regime it shows an energy-level pattern dominated by excitation into the in-phase motion of the two particles. The observed trend has been rationalized on the basis of the nodal patterns of the FCI wave functions.

Keywords: confined systems, positron, wave function, Wigner molecule, quantum dots

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Authors: Salem El-Tohami Ashoor

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A novel new vanadium (IV) complexes incorporating the chelating diamido cyclopentadienyl {ArN(CH2)3NAr)}2-((ηn-Cp)Cp)} (Ar = 2,6-Pri2C6H3)(Cp = C5H5 and n = 1,2,3,4 and 5) have been studied with calculation of the properties of species involved in various of cyclopentadienyl reaction. 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 [V(ArN(CH2)3NAr)2Cl(η5-Cp)] (Ar = 2,6-Pri2C6H3 and Cp= C5H5) was found to be thermally more stable than others of vanadium cyclopentadienyl. In the meantime the complex [V(ArN(CH2)3NAr)2Cl(η1-Cp)] (Ar = 2,6-Pri2C6H3 and Cp= C5H5) which is showed a low thermal stability in case of the just one carbon of cyclopentadienyl can be insertion with vanadium metal centre. 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: vanadium (IV) cyclopentadienyl complexes, DFT, MO, HOMO, LUMO

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Authors: James Rate, Apostolos Pesiridis

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In this paper, the propulsion requirements required to achieve sustained hypersonic flight for commercial air transportation are evaluated. In addition, a design methodology is developed and used to determine the propulsive capabilities of both ramjet and scramjet engines. Twelve configurations are proposed for hypersonic flight using varying combinations of turbojet, turbofan, ramjet and scramjet engines. The optimal configuration was determined based on how well each of the configurations met the projected requirements for hypersonic commercial transport. The configurations were separated into four sub-configurations each comprising of three unique derivations. The first sub-configuration comprised four afterburning turbojets and either one or two ramjets idealised for Mach 5 cruise. The number of ramjets required was dependent on the thrust required to accelerate the vehicle from a speed where the turbojets cut out to Mach 5 cruise. The second comprised four afterburning turbojets and either one or two scramjets, similar to the first configuration. The third used four turbojets, one scramjet and one ramjet to aid acceleration from Mach 3 to Mach 5. The fourth configuration was the same as the third, but instead of turbojets, it implemented turbofan engines for the preliminary acceleration of the vehicle. From calculations which determined the fuel consumption at incremental Mach numbers this paper found that the ideal solution would require four turbojet engines and two Scramjet engines. The ideal mission profile was determined as being an 8000km sortie based on an averaging of popular long haul flights with strong business ties, which included Los Angeles to Tokyo, London to New York and Dubai to Beijing. This paper deemed that these routes would benefit from hypersonic transport links based on the previously mentioned factors. This paper has found that this configuration would be sufficient for the 8000km flight to be completed in approximately two and a half hours and would consume less fuel than Concord in doing so. However, this propulsion configuration still result in a greater fuel cost than a conventional passenger. In this regard, this investigation contributes towards the specification of the engine requirements throughout a mission profile for a hypersonic passenger vehicle. A number of assumptions have had to be made for this theoretical approach but the authors believe that this investigation lays the groundwork for appropriate framing of the propulsion requirements for sustained hypersonic flight for commercial air transportation. Despite this, it does serve as a crucial step in the development of the propulsion systems required for hypersonic commercial air transportation. This paper provides a methodology and a focus for the development of the propulsion systems that would be required for sustained hypersonic flight for commercial air transportation.

Keywords: hypersonic, ramjet, propulsion, Scramjet, Turbojet, turbofan

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Authors: Said Belaaouad

Abstract:

This study aimed to explore the quantitative structure-activity relationship (QSAR) of 1,2,4-Triazine-3(2H)-one derivative as a potential anticancer agent against breast cancer. The electronic descriptors were obtained using the Density Functional Theory (DFT) method, and a multiple linear regression techniques was employed to construct the QSAR model. The model exhibited favorable statistical parameters, including R2=0.849, R2adj=0.656, MSE=0.056, R2test=0.710, and Q2cv=0.542, indicating its reliability. Among the descriptors analyzed, absolute electronegativity (χ), total energy (TE), number of hydrogen bond donors (NHD), water solubility (LogS), and shape coefficient (I) were identified as influential factors. Furthermore, leveraging the validated QSAR model, new derivatives of 1,2,4-Triazine-3(2H)-one were designed, and their activity and pharmacokinetic properties were estimated. Subsequently, molecular docking (MD) and molecular dynamics (MD) simulations were employed to assess the binding affinity of the designed molecules. The Tubulin colchicine binding site, which plays a crucial role in cancer treatment, was chosen as the target protein. Through the simulation trajectory spanning 100 ns, the binding affinity was calculated using the MMPBSA script. As a result, fourteen novel Tubulin-colchicine inhibitors with promising pharmacokinetic characteristics were identified. Overall, this study provides valuable insights into the QSAR of 1,2,4-Triazine-3(2H)-one derivative as potential anticancer agent, along with the design of new compounds and their assessment through molecular docking and dynamics simulations targeting the Tubulin-colchicine binding site.

Keywords: QSAR, molecular docking, ADMET, 1, 2, 4-triazin-3(2H)-ones, breast cancer, anticancer, molecular dynamic simulations, MMPBSA calculation

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Authors: Dmitry Lukyanov, Sergey Shevchenko, Alexander Kukaev

Abstract:

Modern MEMS gyroscopes have strengthened their position in motion control systems and have led to the creation of tactical grade sensors (better than 15 deg/h). This was achieved by virtue of the success in micro- and nanotechnology development, cooperation among international experts and the experience gained in the mass production of MEMS gyros. This production is knowledge-intensive, often unique and, therefore, difficult to develop, especially due to the use of 3D-technology. The latter is usually associated with manufacturing of inertial masses and their elastic suspension, which determines the vibration and shock resistance of gyros. Today, consumers developing highly dynamic objects or objects working under extreme conditions require the gyro shock resistance of up to 65 000 g and the measurement range of more than 10 000 deg/s. Such characteristics can be achieved by solid-state gyroscopes (SSG) without inertial masses or elastic suspensions, which, for example, can be constructed with molecular kinetics of bulk or surface acoustic waves (SAW). Excellent effectiveness of this sensors production and a high level of structural integration provides basis for increased accuracy, size reduction and significant drop in total production costs. Existing principles of SAW-based sensors are based on the theory of SAW propagation in rotating coordinate systems. A short introduction to the theory of a gyroscopic (Coriolis) effect in SAW is provided in the report. Nowadays more and more applications require passive and wireless sensors. SAW-based gyros provide an opportunity to create one. Several design concepts incorporating reflective delay lines were proposed in recent years, but faced some criticism. Still, the concept is promising and is being of interest in St. Petersburg Electrotechnical University. Several experimental models were developed and tested to find the minimal configuration of a passive and wireless SAW-based gyro. Structural schemes, potential characteristics and known limitations are stated in the report. Special attention is dedicated to a novel method of a FEM modeling with piezoelectric and gyroscopic effects simultaneously taken into account.

Keywords: FEM simulation, gyroscope, OOFELIE, surface acoustic wave, wireless sensing

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Authors: Adam Abate, Elham Rasti, Philip Romero

Abstract:

Beta-glucosidase is the key enzyme component present in cellulase and completes the final step during cellulose hydrolysis by converting the cellobiose to glucose. The regulatory properties of beta-glucosidases are most commonly found for the retaining and inverting enzymes. Hydrolysis of a glycoside typically occurs with general acid and general base assistance from two amino acid side chains, normally glutamic or aspartic acids. In order to obtain more detailed information on the dynamic events origination from the interaction with enzyme active site, we carried out molecular dynamics simulations of beta-glycosidase in protonated state (Glu-H178) and deprotonated state (Glu178). The theoretical models generated from our molecular dynamics simulations complement and advance the structural information currently available, leading to a more detailed understanding of Beta-glycosidase structure and function. This article presents the important role of Asn307 in enzyme activity of beta-glucosidase

Keywords: Beta-glucosidase, GROMACS, molecular dynamics simulation, structural parameters

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Authors: Eunae Lee, Oh-Kuen Kwon, Ki-Sub Kim, Jeong Won Kang

Abstract:

We investigated the dynamic properties of graphene-nanoribbon (GNR) memory encapsulating graphene-nanoflake (GNF) shuttle in the potential to be applicable as a non-volatile random access memory via molecular dynamics simulations. This work explicitly demonstrates that the GNR encapsulating the GNF shuttle can be applied to nonvolatile memory. The potential well was originated by the increase of the attractive vdW energy between the GNRs when the GNF approached the edges of the GNRs. So the bistable positions were located near the edges of the GNRs. Such a nanoelectromechanical non-volatile memory based on graphene is also applicable to the development of switches, sensors, and quantum computing.

Keywords: graphene nanoribbon, graphene nanoflake, shuttle memory, molecular dynamics

Procedia PDF Downloads 414