Search results for: functional calculations

Authors: Hamad R. Jappor, Zeyad Adnan Saleh, Mudar A. Abdulsattar

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The ab initio restricted Hartree-Fock method is used to simulate the electronic structure of indium phosphide (InP) nanocrystals (NCs) (216-738 atoms) with sizes ranging up to about 2.5 nm in diameter. The calculations are divided into two parts, surface, and core. The oxygenated (001)-(1×1) facet that expands with larger sizes of nanocrystals is investigated to determine the rule of the surface in nanocrystals electronic structure. Results show that lattice constant and ionicity of the core part show decreasing order as nanocrystals grow up in size. The smallest investigated nanocrystal is 1.6% larger in lattice constant and 131.05% larger in ionicity than the converged value of largest investigated nanocrystal. Increasing nanocrystals size also resulted in an increase of core cohesive energy (absolute value), increase of core energy gap, and increase of core valence. The surface states are found mostly non-degenerated because of the effect of surface discontinuity and oxygen atoms. Valence bandwidth is wider on the surface due to splitting and oxygen atoms. The method also shows fluctuations in the converged energy gap, valence bandwidth and cohesive energy of core part of nanocrystals duo to shape variation. The present work suggests the addition of ionicity and lattice constant to the quantities that are affected by quantum confinement phenomenon. The method of the present model has threefold results; it can be used to approach the electronic structure of crystals bulk, surface, and nanocrystals.

Keywords: InP, nanocrystals core, ionicity, Hartree-Fock method, large unit cell

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Authors: Meixia Zhang, Chengjun Ji, Wenxuan Han

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Many wood traits are important functional attributes for tree species, connected with resource competition among species, community dynamics, and ecosystem functions. Large variations in these traits exist among taxonomic categories, but variation in these traits between gymnosperms and angiosperms is still poorly documented. This paper explores the systematic differences in 12 traits between the two tree categories and the potential effects of environmental factors and life form. Based on a database of wood traits for major gymnosperm and angiosperm tree species across China, the values of 12 wood traits and their driving factors in gymnosperms vs. angiosperms were compared. The results are summarized below: i) Means of wood traits were all significantly lower in gymnosperms than in angiosperms. ii) Air-dried density (ADD) and tangential shrinkage coefficient (TSC) reflect the basic information of wood traits for gymnosperms, while ADD and radial shrinkage coefficient (RSC) represent those for angiosperms, providing higher explanation power when used as the evaluation index of wood traits. iii) For both gymnosperm and angiosperm species, life form exhibits the largest explanation rate for large-scale spatial patterns of ADD, TSC (RSC), climatic factors the next, and edaphic factors have the least effect, suggesting that life form is the dominant factor controlling spatial patterns of wood traits. Variations in the magnitude and key traits between gymnosperms and angiosperms and the same dominant factors might indicate the evolutionary divergence and convergence in key functional traits among woody plants.

Keywords: allometry, functional traits, phylogeny, shrinkage coefficient, wood density

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Authors: Manish Kumar

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Reinforced cement concrete is getting extensively used for construction of different type of structures for the last one century. During this period, we have constructed many structures like buildings, bridges, industrial structures, pavement, water tanks etc. using this construction material. These structures have been created with huge investment of resources. It is essential to maintain those structures in functional condition. Since deterioration in RCC Structures is a common and natural phenomenon it is required to have a detailed plan, methodology for structural repair and rehabilitation shall be in place for dealing such issues. It is important to know exact reason of distress, type of distress and correct method of repair concrete structures. The different methods of repair are described in paper according to distress category which can be refereed for repair. Major finding of the study is that to protect our structure we need to have maintenance frequency and correct material to be chosen for repair. Also workmanship during repair needs to be taken utmost care for quality repair.

Keywords: deterioration, functional condition, reinforced cement concrete, resources

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Authors: Esmat Mohammadinasab

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The aim of this paper is to investigate theoretically and establish a predictive model for determination LogP of armchair polyhex BN nanotubes by using simple descriptors. The relationship between the octanol-water partition coefficient (LogP) and quantum chemical descriptors, electric moments, and topological indices of some armchair polyhex BN nanotubes with various lengths and fixed circumference are represented. Based on density functional theory (DFT) electric moments and physico-chemical properties of those nanotubes are calculated. The DFT method performed based on the Becke’s 3-parameter formulation with the Lee-Yang-Parr functional (B3LYP) method and 3-21G standard basis sets. For the first time, the relationship between partition coefficient and different properties of polyhex BN nanotubes is investigated.

Keywords: topological indices, quantum descriptors, DFT method, nanotubes

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Authors: Ahmed El-Banbi, Ahmed El-Maraghi

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PVT properties are needed as input data in all reservoir, production, and surface facilities engineering calculations. In the absence of PVT reports on valid reservoir fluid samples, engineers rely on PVT correlations to generate the required PVT data. The accuracy of PVT correlations varies, and no correlation group has been found to provide accurate results for all oil types. The effect of inaccurate PVT data can be significant in engineering calculations and is well documented in the literature. Bubble point pressure can sometimes be obtained from external sources. In this paper, we show how to utilize the known bubble point pressure to improve the accuracy of calculated PVT properties from correlations. We conducted a systematic study using around 250 reservoir oil samples to quantify the effect of pre-knowledge of bubble point pressure. The samples spanned a wide range of oils, from very volatile oils to black oils and all the way to low-GOR oils. A method for shifting both undersaturated and saturated sections of the PVT properties curves to the correct bubble point is explained. Seven PVT correlation families were used in this study. All PVT properties (e.g., solution gas-oil ratio, formation volume factor, density, viscosity, and compressibility) were calculated using the correct bubble point pressure and the correlation estimated bubble point pressure. Comparisons between the calculated PVT properties and actual laboratory-measured values were made. It was found that pre-knowledge of bubble point pressure and using the shifting technique presented in the paper improved the correlation-estimated values by 10% to more than 30%. The most improvement was seen in the solution gas-oil ratio and formation volume factor.

Keywords: PVT data, PVT properties, PVT correlations, bubble point pressure

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Authors: Vidula Shevade, B. J. Nagare, Sajeev Chacko

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First principles simulation, meaning density functional theory (DFT) calculations with plane waves and pseudopotential, has become a prized technique in condensed matter theory. Nanoparticles (NP) have been known to possess good catalytic activities, especially for molecules such as CO, O₂, etc. Among the metal NPs, Aluminium based NPs are also widely known for their catalytic properties. Aluminium metal is a lightweight, excellent electrical, and thermal abundant chemical element in the earth’s crust. Aluminium NPs, when added to solid rocket fuel, help improve the combustion speed and considerably increase combustion heat and combustion stability. Adding aluminium NPs into normal Al/Al₂O₃ powder improves the sintering processes of the ceramics, with high heat transfer performance, increased density, and enhanced thermal conductivity of the sinter. We used VASP and Gaussian 0₃ package to compute the geometries, electronic structure, and bonding properties of Al₁₂Ni as well as its interaction with O₂ and CO molecules. Several MD simulations were carried out using VASP at various temperatures from which hundreds of structures were optimized, leading to 24 unique structures. These structures were then further optimized through a Gaussian package. The lowest energy structure of Al₁₂Ni has been reported to be a singlet. However, through our extensive search, we found a triplet state to be lower in energy. In our structure, the Ni atom is found to be on the surface, which gives the non-zero magnetic moment. Incidentally, O2 and CO molecules are also triplet in nature, due to which the Al₁₂-Ni cluster is likely to facilitate the oxidation process of the CO molecule. Our results show that the most favourable site for the CO molecule is the Ni atom and that for the O₂ molecule is the Al atom that is nearest to the Ni atom. Al₁₂Ni-O₂ and Al₁₂-Ni-CO structures we extracted using VMD. Al₁₂Ni nanocluster, due to in triplet electronic structure configuration, indicates it to be a potential candidate as a catalyst for oxidation of CO molecules.

Keywords: catalyst, gaussian, nanoparticles, oxidation

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Authors: Vishnu Pratap Singh Kirar, Madhuri Saxena

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Advancement in sequence data generation technologies is churning out voluminous omics data and posing a massive challenge to annotate the biological functional features. With so much data available, the use of machine learning methods and tools to make novel inferences has become obvious. Machine learning methods have been successfully applied to a lot of disciplines, including computational biology and bioinformatics. Researchers in computational biology are interested to develop novel machine learning frameworks to classify the huge amounts of biological data. In this proposal, it plan to employ novel machine learning approaches to aid the understanding of how apparently innocuous mutations (in intergenic DNA and at synonymous sites) cause diseases. We are also interested in discovering novel functional sites in the genome and mutations in which can affect a phenotype of interest.

Keywords: genome wide association studies (GWAS), next generation sequencing (NGS), deep learning, omics

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Authors: Diaa Othman, Muhammad Adil Khan, Muhammad Riaz

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Without an early intervention to correct the unilateral complete cleft lip and palate deformity, nasal architecture can progress to an exaggerated cleft nose deformity. We present the results of a modified unilateral cleft rhinoplasty procedure ‘the Gujrat technique’ to correct this deformity. Ninety pediatric and adult patients with non-syndromic unilateral cleft lip underwent primary and secondary composite cleft rhinoplasty using the Gujrat technique as a single stage operation over a 10-year period. The technique involved an open rhinoplasty with Tennison lip repair, and employed a combination of three autologous cartilage grafts, seven cartilage-molding sutures and a prolene mesh graft for alar base support. Post-operative evaluation of nasal symmetry was undertaken using the validated computer program ‘SymNose’. Functional outcome and patient satisfaction were assessed using the NOSE scale and ROE (rhinoplasty outcome evaluation) questionnaires. The single group study design used the non-parametric matching pairs Wilcoxon Sign test (p < 0.001), and showed overall good to excellent functional and aesthetic outcomes, including nasal projection and tip definition, and higher scores of the digital SymNose grading system. Objective assessment of the Gujrat cleft rhinoplasty technique demonstrates its aesthetic appeal and functional versatility. Overall it is a simple and reproducible technique, with no significant complications.

Keywords: cleft lip and palate, congenital rhinoplasty, nasal deformity, secondary rhinoplasty

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Authors: Lourenço José, Elsa Melo, Sandra Viera, Ana Pinheiro

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Introduction: People with stroke in Angola face challenges in accessing appropriate healthcare and rehabilitation services. There is a lack of information on the quality of care provided and the development of early intervention plans Methods: Two different methods will be chosen. The exploratory, descriptive, and longitudinal study (E1) to characterize health care for people with stroke, housed in 2 hospitals in Luanda; the quality and transverse study (E2) concerning the development and evaluation of a strategic early intervention plan for a stroke patient. Ethical and deontological principles for an investigation will be proposed. Results: Contributor to the knowledge of the reality of providing care to the person after a stroke, in Angola; Propose and develop an early action plan. Contribute to integration to influence policy makers on the need for assistance with stroke, aiming at their functional, family and social rehabilitation, particularly in the labor market.

Keywords: stroke, functional recovery, quality of life, health

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Authors: Sameh M. Osman, El-Refaie Kenawy, Zeid A. Al-Othman, Mohamed H. El-Newehy, El-Saied A. Aly, Sherine N. Khattab, Ayman El-Faham

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Recently, there has been a huge interest in using cyanuric chloride in a wide range of functional group transformations, as Cyanuric chloride has temperature-dependent differential reactivity for displacement of chlorides with various nucleophiles In the present work, some copolymers based on s-triazine Unit were prepared by microwave-assisted synthesis. For comparison study, the copolymers were synthesized by the conventional method. Synthesized Copolymers were characterized by MP, IR, TGA, DSC and GPC. The result indicated that copolymers are thermally stable and in good in composition and yield. Further studies that involve the test for selected removal of transition elements such as Cu (II), Zn (II) and Mn (II). Moreover, the effects of the polymeric triazine derivatives containing different functional groups which expected to have a good thermal stability and char formation ability on thermal degradation and flame retardancy.

Keywords: flame retardants, heavy metals, microwave-assisted synthesis, s-triazine

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Authors: Ashima Sharma

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Human Serum Albumin (HSA)- one of the most demanded therapeutic proteins with immense biotechnological applications- is a large multidomain protein containing 17 disulfide bonds. The current source of HSA is human blood plasma which is a limited and unsafe source. Thus, there exists an indispensable need to promote non-animal derived recombinant HSA (rHSA) production. Escherichia coli is one of the most convenient hosts which had contributed to the production of more than 30% of the FDA approved recombinant pharmaceuticals. It grows rapidly and reaches high cell density using inexpensive and simple substrates. E. coli derived recombinant products have more economic potential as fermentation processes are cheaper compared to the other expression hosts. The major bottleneck in exploiting E. coli as a host for a disulfide-rich multidomain protein is the formation of aggregates of overexpressed protein. The majority of the expressed HSA forms inclusion bodies (more than 90% of the total expressed rHSA) in the E. coli cytosol. Recovery of functional rHSA from inclusion bodies is not preferred because it is difficult to obtain a large multidomain disulfide bond rich protein like rHSA in its functional native form. Purification is tedious, time-consuming, laborious and expensive. Because of such limitations, the E. coli host system was neglected for rHSA production for the past few decades despite its numerous advantages. In the present work, we have exploited the capabilities of E. coli as a host for the enhanced functional production of rHSA (~60% of the total expressed rHSA in the soluble fraction). Parameters like intracellular environment, temperature, induction type, duration of induction, cell lysis conditions etc. which play an important role in enhancing the level of production of the desired protein in its native form in vivo have been optimized. We have studied the effect of assistance of different types of exogenously employed chaperone systems on the functional expression of rHSA in the E. coli host system. Different aspects of cell growth parameters during the production of rHSA in presence and absence of molecular chaperones in E. coli have also been studied. Upon overcoming the difficulties to produce functional rHSA in E. coli, it has been possible to produce significant levels of functional protein through engineering the biological system of protein folding in the cell, the E. coli-derived rHSA has been purified to homogeneity. Its detailed physicochemical characterization has been performed by monitoring its conformational properties, secondary and tertiary structure elements, surface properties, ligand binding properties, stability issues etc. These parameters of the recombinant protein have been compared with the naturally occurring protein from the human source. The outcome of the comparison reveals that the recombinant protein resembles exactly the same as the natural one. Hence, we propose that the E. coli-derived rHSA is an ideal biosimilar for human blood plasma-derived serum albumin. Therefore, in the present study, we have introduced and promoted the E. coli- derived rHSA as an alternative to the preparation from a human source, pHSA.

Keywords: recombinant human serum albumin, Escherichia coli, biosimilar, chaperone assisted protein folding

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Authors: Lalita Khuna, Sugalya Amatachaya, Pipatana Amatachaya, Thiwabhorn Thaweewannakij, Pattra Wattanapan

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The five times sit-to-stand test (FTSST) has been widely used to quantify lower extremity motor strength (LEMS), dynamic balance ability, and risk of falls in many individuals. Recently, it has been used in ambulatory patients with spinal cord injury (SCI) but variously using with or without hands according to patients’ ability. This difference might affect the validity of the test in these individuals. Thus, this study assessed the concurrent validity of the FTSST in ambulatory individuals with SCI, separately for those who could complete the test with or without hands using LEMS and standard functional measures as gold standards. Moreover, the data of the tests from those who completed the FTSST with and without hands were compared. A total of 56 ambulatory participants with SCI who could complete sit-to-stand with or without hands were assessed for the time to complete the FTSST according to their ability. Then they were assessed for their LEMS scores and functional abilities, including the 10-meter walk test (10MWT), the walking index for spinal cord injury II (WISCI II), the timed up and go test (TUGT), and the 6-minute walk test (6MWT). The Mann-Whitney U test was used to compare the different findings between the participants who performed the FTSST with and without hands. The Spearman rank correlation coefficient (ρ) was applied to analyze the levels of correlation between the FTSST and standard tests (LEMS scores and functional measures). There were significant differences in the data between the participants who performed the test with and without hands (p < 0.01). The time to complete the FTSST of the participants who performed the test without hands showed moderate to strong correlation with total LEMS scores and all functional measures (ρ = -0.71 to 0.69, p < 0.001). On the contrary, the FTSST data of those who performed the test with hands were significantly correlated only with the 10MWT, TUGT, and 6MWT (ρ = -0.47 to 0.57, p < 0.01). The present findings confirm the concurrent validity of the FTSST when performed without hands for LEMS and functional mobility necessary for the ability of independence and safety of ambulatory individuals with SCI. However, the test using hands distort the ability of the outcomes to reflect LEMS and WISCI II that reflect lower limb functions. By contrast, the 10MWT, TUGT, and 6MWT allowed upper limb contribution in the tests. Therefore, outcomes of these tests showed a significant correlation to the outcomes of FTSST when assessed using hands. Consequently, the use of FTSST with or without hands needs to consider the clinical application of the outcomes, i.e., to reflect lower limb functions or mobility of the patients.

Keywords: mobility, lower limb muscle strength, clinical test, rehabilitation

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Authors: Narendra Akhadkar, Philippe Delcambre

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In power protection and control products, assembly process variations due to the individual parts manufactured from single or multi-cavity tooling is a major problem. The dimensional and geometrical variations on the individual parts, in the form of manufacturing tolerances and assembly tolerances, are sources of clearance in the kinematic joints, polarization effect in the joints, and tolerance stack-up. All these variations adversely affect the quality of product, functionality, cost, and time-to-market. Variation simulation analysis may be used in the early product design stage to predict such uncertainties. Usually, variations exist in both manufacturing processes and materials. In the tolerance analysis, the effect of the dimensional and geometrical variations of the individual parts on the functional characteristics (conditions) of the final assembled products are studied. A functional characteristic of the product may be affected by a set of interrelated dimensions (functional parameters) that usually form a geometrical closure in a 3D chain. In power protection and control products, the prerequisite is: when a fault occurs in the electrical network, the product must respond quickly to react and break the circuit to clear the fault. Usually, the response time is in milliseconds. Any failure in clearing the fault may result in severe damage to the equipment or network, and human safety is at stake. In this article, we have investigated two important functional characteristics that are associated with the robust performance of the product. It is demonstrated that the experimental data obtained at the Schneider Electric Laboratory prove the very good prediction capabilities of the variation simulation performed using CETOL (tolerance analysis software) in an industrial context. Especially, this study allows design engineers to better understand the critical parts in the product that needs to be manufactured with good, capable tolerances. On the contrary, some parts are not critical for the functional characteristics (conditions) of the product and may lead to some reduction of the manufacturing cost, ensuring robust performance. The capable tolerancing is one of the most important aspects in product and manufacturing process design. In the case of miniature circuit breaker (MCB), the product's quality and its robustness are mainly impacted by two aspects: (1) allocation of design tolerances between the components of a mechanical assembly and (2) manufacturing tolerances in the intermediate machining steps of component fabrication.

Keywords: geometrical variation, product robustness, tolerance analysis, variation simulation

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Authors: T. Hirata, M. G. Silva, L. M. Rosa

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The balance ability during task kick in soccer is a determining factor in the execution of functional movements that require a high-performance motor coordination. The current experiment explored it during an instep soccer kick and functional task kicking. Their kicking performance was measured in terms of the sway characteristics using lateral and antero-posterior balance of the center of pressure (COP) for the supporting leg and the kinematic data, the supporting leg’s knee angle. The motion was realized with one-legged stance of five male indoor soccer players and using the trigger device ball controller. The results showed large balance in antero-posterior direction than in lateral direction. However, each player adopts a different way to kick the ball, and the media-lateral displacement of the COP showed no correlation with the balance skill.

Keywords: kicking performance, center of pressure, one-legged stance, balance ability

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Authors: Shahin A. Abdel-Naby, Asad T. Hassan

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Astrophysical plasma environments can be classified into collisionally ionized (CP) and photoionizedplasmas (PP). In the PP, ionization is caused by an external radiation field, while it is caused by electron collision in the CP. Accurate and reliable laboratory astrophysical data for electron-ion recombination is needed for plasma modeling for low and high-temperatures. Dielectronic recombination (DR) is the dominant recombination process for the CP for most of the ions. When a free electron is captured by an ion with simultaneous excitation of its core, a doubly-exited intermediate state may be formed. The doubly excited state relaxes either by electron emission (autoionization) or by radiative decay (photon emission). DR process takes place when the relaxation occurs to a bound state by a photon emission. DR calculations at low-temperatures are problematic and challenging since small uncertaintiesin the low-energy DR resonance positions can produce huge uncertainties in DR rate coefficients.DR rate coefficients for N²⁺ and O³⁺ ions are calculated using state-of-the-art multi-configurationBreit-Pauli atomic structure AUTOSTRUCTURE collisional package within the generalized collisional-radiative framework. Level-resolved calculations for RR and DR rate coefficients from the ground and metastable initial states are produced in an intermediate coupling scheme associated withn = 0 and n = 1 core-excitations. DR cross sections for these ions are convoluted with the experimental electron-cooler temperatures to produce DR rate coefficients. Good agreements are foundbetween these rate coefficients and theexperimental measurements performed at CRYRING heavy-ionstorage ring for both ions.

Keywords: atomic data, atomic process, electron-ion collision, plasmas

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Authors: Mohsen Ramezan Shirazi, Orod Zarrin, Komeil Valipourian

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This study investigated the behavior of improved soft soils through the vibro replacement technique by considering their settlements and consolidation rates and the applicability of this technique in various types of soils and settlement and bearing capacity calculations.

Keywords: bearing capacity, expansive clay, stone columns, vibro techniques

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Authors: Akram Sadat Jafari Roodbandi, Parisa Kahani, Fatollah Rahimi Bafrani, Ali Dehghan, Nava Seyedi, Vafa Feyzi, Zohreh Forozanfar

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Introduction: Movement function is considered as the ability to produce and maintain balance, stability, and movement throughout the movement chain. Having a score of 14 and above on 7 sub-tests in the functional movement screening (FMS) test shows agility and optimal movement performance. On the other hand, the person's body is an important factor in physical fitness and optimal movement performance. The aim of this study was to identify effective anthropometric dimensions in increasing motor function. Methods: This study was a descriptive-analytical and cross-sectional study using simple random sampling. FMS test and 25 anthropometric dimensions and subcutaneous in five body regions measured in 139 healthy students of Bam University of Medical Sciences. Data analysis was performed using SPSS software and univariate tests and linear regressions at a significance level of 0.05. Results: 139 students were enrolled in the study, 51.1% (71 subjects) and the rest were female. The mean and standard deviation of age, weight, height, and arm subcutaneous fat were 21.5 ± 1.45, 12.6 ± 64.3, 168.7 ± 9.8, 15.3 ± 7, respectively. 17 subjects (12.2%) of the participants in the study have a score of less than 14, and the rest were above 14. Using regression analysis, it was found that exercise and arm subcutaneous fat are predictive variables associated with obtaining a high score in the FMS test. Conclusion: Exercise and weight loss are effective factors for increasing the movement performance of individuals, and this factor is independent of the size of other physical dimensions.

Keywords: functional movement, screening test, anthropometry, ergonomics

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Authors: Jelena Vucicevic

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Reliability analysis represents a very important task in different areas of work. In any industry, this is crucial for maintenance, efficiency, safety and monetary costs. There are ways to calculate reliability, unreliability, failure density and failure rate. This paper will try to introduce another way of calculating reliability by using R statistical software. R is a free software environment for statistical computing and graphics. It compiles and runs on a wide variety of UNIX platforms, Windows and MacOS. The R programming environment is a widely used open source system for statistical analysis and statistical programming. It includes thousands of functions for the implementation of both standard and new statistical methods. R does not limit user only to operation related only to these functions. This program has many benefits over other similar programs: it is free and, as an open source, constantly updated; it has built-in help system; the R language is easy to extend with user-written functions. The significance of the work is calculation of time to failure or reliability in a new way, using statistic. Another advantage of this calculation is that there is no need for technical details and it can be implemented in any part for which we need to know time to fail in order to have appropriate maintenance, but also to maximize usage and minimize costs. In this case, calculations have been made on diesel generator fans but the same principle can be applied to any other part. The data for this paper came from a field engineering study of the time to failure of diesel generator fans. The ultimate goal was to decide whether or not to replace the working fans with a higher quality fan to prevent future failures. Seventy generators were studied. For each one, the number of hours of running time from its first being put into service until fan failure or until the end of the study (whichever came first) was recorded. Dataset consists of two variables: hours and status. Hours show the time of each fan working and status shows the event: 1- failed, 0- censored data. Censored data represent cases when we cannot track the specific case, so it could fail or success. Gaining the result by using R was easy and quick. The program will take into consideration censored data and include this into the results. This is not so easy in hand calculation. For the purpose of the paper results from R program have been compared to hand calculations in two different cases: censored data taken as a failure and censored data taken as a success. In all three cases, results are significantly different. If user decides to use the R for further calculations, it will give more precise results with work on censored data than the hand calculation.

Keywords: censored data, R statistical software, reliability analysis, time to failure

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Authors: Rohan Bhasin

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Agrammatism in non-fluent Aphasia Cases can be defined as a language disorder wherein a patient can only use content words ( nouns, verbs and adjectives ) for communication and their speech is devoid of functional word types like conjunctions and articles, generating speech of with extremely rudimentary grammar . Past approaches involve Speech Therapy of some order with conversation analysis used to analyse pre-therapy speech patterns and qualitative changes in conversational behaviour after therapy. We describe this approach as a novel method to generate functional words (prepositions, articles, ) around content words ( nouns, verbs and adjectives ) using a combination of Natural Language Processing and Deep Learning algorithms. The applications of this approach can be used to assist communication. The approach the paper investigates is : LSTMs or Seq2Seq: A sequence2sequence approach (seq2seq) or LSTM would take in a sequence of inputs and output sequence. This approach needs a significant amount of training data, with each training data containing pairs such as (content words, complete sentence). We generate such data by starting with complete sentences from a text source, removing functional words to get just the content words. However, this approach would require a lot of training data to get a coherent input. The assumptions of this approach is that the content words received in the inputs of both text models are to be preserved, i.e, won't alter after the functional grammar is slotted in. This is a potential limit to cases of severe Agrammatism where such order might not be inherently correct. The applications of this approach can be used to assist communication mild Agrammatism in non-fluent Aphasia Cases. Thus by generating these function words around the content words, we can provide meaningful sentence options to the patient for articulate conversations. Thus our project translates the use case of generating sentences from content-specific words into an assistive technology for non-Fluent Aphasia Patients.

Keywords: aphasia, expressive aphasia, assistive algorithms, neurology, machine learning, natural language processing, language disorder, behaviour disorder, sequence to sequence, LSTM

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Authors: Bo-Gaun Chen, Chiung-Hui Huang, Mei-Ching Chiang, Kuo-Hsing Lee, Chia-Chen Ho, Chin-Ping Huang, Chin-Heng Tien

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It is known that the natural dyeing of cloth results moderate color, but with poor color fastness. This study points out the correlation between the macroscopic color fastness of natural dye to the cotton fiber and the microscopic binding energy of dye molecule to the cellulose. With the additive metallic mordant, the new-formed coordination bond bridges the dye to the fiber surface and thus affects the color fastness as well as the color appearance. The density functional theory (DFT) calculation is therefore used to explore the most possible mechanism during the dyeing process. Finally, the experimental results reflect the strong effect of three different metal ions on the natural dyeing clothes.

Keywords: binding energy, color fastness, density functional theory (DFT), natural dyeing, metallic mordant

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Authors: Ahmad Odeh

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Researchers are currently more concerned about the calculations of energy at the operational stage, mainly due to its larger environmental impact, but the fact remains, embodied energies represent a substantial contributor unaccounted for in the overall energy computation method. The calculation of materials’ embodied energy during the construction stage is complicated. This is due to the various factors involved. The equipment used, fuel needed, and electricity required for each type of materials varies with location and thus the embodied energy will differ for each project. Moreover, the method used in manufacturing, transporting and putting in place will have significant influence on the materials’ embodied energy. This anomaly has made it difficult to calculate or even bench mark the usage of such energies. This paper presents a model aimed at calculating embodied energies based on such variabilities. It presents a systematic approach that uses an efficient method of calculation to provide a new insight for the selection of construction materials. The model is developed in a BIM environment. The quantification of materials’ energy is determined over the three main stages of their lifecycle: manufacturing, transporting and placing. The model uses three major databases each of which contains set of the construction materials that are most commonly used in building projects. The first dataset holds information about the energy required to manufacture any type of materials, the second includes information about the energy required for transporting the materials while the third stores information about the energy required by machinery to place the materials in their intended locations. Through geospatial data analysis, the model automatically calculates the distances between the suppliers and construction sites and then uses dataset information for energy computations. The computational sum of all the energies is automatically calculated and then the model provides designers with a list of usable equipment along with the associated embodied energies.

Keywords: BIM, lifecycle energy assessment, building automation, energy conservation

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Authors: M. Mohemmed Sha, T. Manesh, A. Ahmed Mohamed Mustaq

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In this corporate world, the technology of Web services has grown rapidly and its significance for the development of web based applications gradually rises over time. The success of Business to Business integration rely on finding novel partners and their services in a global business environment. But the selection of the most suitable Web service from the list of services with the identical functionality is more vital. The satisfaction level of the customer and the provider’s reputation of the Web service are primarily depending on the range it reaches the customer’s requirements. In most cases the customer of the Web service feels that he is spending for the service which is undelivered. This is because the customer always thinks that the real functionality of the web service is not reached. This will lead to change of the service frequently. In this paper, a framework is proposed to evaluate the Quality of Service (QoS) and its cost that makes the optimal correlation between each other. Also this research work proposes some management decision against the functional deviancy of the web service that are guaranteed at time of selection.

Keywords: web service, service level agreement, quality of a service, cost of a service, QoS, CoS, SOA, WSLA, WsRF

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Authors: Enas El Sayed Abutaleb, Mohamed Taher Eldesoky, Shahenda Abd El Rasol

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Background: Muscle energy techniques (MET) have been widely used by manual therapists over the past years, but still limited research validated its use and there was limited evidence to substantiate the theories used to explain its effects. Objective: To investigate the effect of muscle energy technique (MET) on anterior pelvic tilt in patients with lumbar spondylosis. Design: Randomized controlled trial. Subjects: Thirty patients with anterior pelvic tilt from both sexes were involved, aged between 35 to 50 years old and they were divided into MET and control groups with 15 patients in each. Methods: All patients received 3 sessions/week for 4 weeks where the study group received MET, Ultrasound and Infrared, and the control group received U.S and I.R only. Pelvic angle was measured by palpation meter, pain severity by the visual analogue scale and functional disabilities by the Oswestry disability index. Results: Both groups showed significant improvement in all measured variables. The MET group was significantly better than the control group in pelvic angle, pain severity, and functional disability as p-value were (0.001, 0.0001, 0.0001) respectively. Conclusion and implication: The study group fulfilled greater improvement in all measured variables than the control group which implies that application of MET in combination with U.S and I.R were more effective in improving pelvic tilting angle, pain severity and functional disabilities than using electrotherapy only.

Keywords: anterior pelvic tilt, lumbar spondylosis, muscle energy technique exercise, pelvic tilting angle

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Authors: B. Bouadjemia, M. Houaria, S. Haida, Y. B. Idriss, A, Akham, M. Matouguia, A. Gasmia, T. Lantria, S. Bentataa

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It have investigated the structural, optoelectronic, elastic and thermodynamic properties of KGeX₃ (X = F, Cl and Br) using the density functional theory (DFT) with generalized gradient approximation (GGA) for potential exchange correlation. The modified Becke-Johnson (mBJ-GGA) potential approximation is also used for calculating the optoelectronic properties of the material.The results show that the band structure of the metalloid halide perovskites KGeX₃ (X = F, Cl and Br) have a semiconductor behavior with direct band gap at R-R direction, the gap energy values for each compound as following: 2.83, 1.27 and 0.79eV respectively. The optical properties, such as real and imaginary parts of the dielectric functions, refractive index, reflectivity and absorption coefficient, are investigated. As results, these compounds are competent candidates for optoelectronic and photovoltaic devices in this range of the energy spectrum.

Keywords: density functional theory (DFT), semiconductor behavior, metalloid halide perovskites, optical propertie and photovoltaic devices

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Authors: Giorgio Visentin, Alexei A. Buchachenko

Abstract:

Recent proposals to use Yb dimer as an optical clock and as a sensor for non-Newtonian gravity imply the knowledge of its interaction potential. Here, the ground-state Born-Oppenheimer Yb₂ potential energy curve is represented by a semi-analytical function, consisting of short- and long-range contributions. For the former, the systematic ab initio all-electron exact 2-component scalar-relativistic CCSD(T) calculations are carried out. Special care is taken to saturate diffuse basis set component with the atom- and bond-centered primitives and reach the complete basis set limit through n = D, T, Q sequence of the correlation-consistent polarized n-zeta basis sets. Similar approaches are used to the long-range dipole and quadrupole dispersion terms by implementing the CCSD(3) polarization propagator method for dynamic polarizabilities. Dispersion coefficients are then computed through Casimir-Polder integration. The semiclassical constraint on the number of the bound vibrational levels known for the ¹⁷⁴Yb isotope is used to scale the potential function. The scaling, based on the most accurate ab initio results, bounds the interaction energy of two Yb atoms within the narrow 734 ± 4 cm⁻¹ range, in reasonable agreement with the previous ab initio-based estimations. The resulting potentials can be used as the reference for more sophisticated models that go beyond the Born-Oppenheimer approximation and provide the means of their uncertainty estimations. The work is supported by Russian Science Foundation grant # 17-13-01466.

Keywords: ab initio coupled cluster methods, interaction potential, semi-analytical function, ytterbium dimer

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Authors: L. Spitaleri, C. M. A. Gangemi, R. Purrello, G. Nicotra, G. Trusso Sfrazzetto, G. Casella, M. Casarin, A. Gulino

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Hybrid molecular–nanoparticle materials, obtained with a bottom-up approach, are suitable for the fabrication of functional nanostructures showing structural control and well-defined properties, i.e., optical, electronic or catalytic properties, in the perspective of applications in different fields of nanotechnology. Gold nanoparticles (Au NPs) exhibit important chemical, electronic and optical properties due to their size, shape and electronic structures. In fact, Au NPs containing no more than 30-40 atoms are only luminescent because they can be considered as large molecules with discrete energy levels, while nano-sized Au NPs only show the surface plasmon resonance. Hence, it appears that gold nanoparticles can alternatively be luminescent or plasmonic, and this represents a severe constraint for their use as an optical material. The aim of this work was the fabrication of nanoscale assembly of Au NPs covalently anchored to each other by means of novel bi-functional porphyrin molecules that work as bridges between different gold nanoparticles. This functional architecture shows a strong surface plasmon due to the Au nanoparticles and a strong luminescence signal coming from porphyrin molecules, thus, behaving like an artificial organized plasmonic and fluorescent network. The self-assembly geometry of this porphyrin on the Au NPs was studied by investigation of the conformational properties of the porphyrin derivative at the DFT level. The morphology, electronic structure and optical properties of the conjugated Au NPs – porphyrin system were investigated by TEM, XPS, UV–vis and Luminescence. The present nanostructures can be used for plasmon-enhanced fluorescence, photocatalysis, nonlinear optics, etc., under atmospheric conditions since our system is not reactive to air nor water and does not need to be stored in a vacuum or inert gas.

Keywords: gold nanoparticle, porphyrin, surface plasmon resonance, luminescence, nanostructures

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Authors: Said Ettaieb, Kamel Hamrouni, Su Ruan

Abstract:

This paper presents a new method based both on Active Shape Model and a priori knowledge about the spatio-temporal shape variation for tracking deformable structures in medical imaging. The main idea is to exploit the a priori knowledge of shape that exists in ASM and introduce new knowledge about the shape variation over time. The aim is to define a new more stable method, allowing the reliable detection of structures whose shape changes considerably in time. This method can also be used for the three-dimensional segmentation by replacing the temporal component by the third spatial axis (z). The proposed method is applied for the functional and morphological study of the heart pump. The functional aspect was studied through temporal sequences of scintigraphic images and morphology was studied through MRI volumes. The obtained results are encouraging and show the performance of the proposed method.

Keywords: active shape model, a priori knowledge, spatiotemporal shape variation, deformable structures, medical images

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Authors: Bakhtiar Ul Haq, R. Ahmed, A. Shaari, Mazmira Binti Mohamed, Nisar Ali

Abstract:

The capability of exploiting the electronic charge and spin properties simultaneously in a single material has made diluted magnetic semiconductors (DMS) remarkable in the field of spintronics. We report the designing of DMS based on zinc-blend ZnO doped with Cr impurity. The full potential linearized augmented plane wave plus local orbital FP-L(APW+lo) method in density functional theory (DFT) has been adapted to carry out these investigations. For treatment of exchange and correlation energy, generalized gradient approximations have been used. Introducing Cr atoms in the matrix of ZnO has induced strong magnetic moment with ferromagnetic ordering at stable ground state. Cr:ZnO was found to favor the short range magnetic interaction that reflect the tendency of Cr clustering. The electronic structure of ZnO is strongly influenced in the presence of Cr impurity atoms where impurity bands appear in the band gap.

Keywords: ZnO, density functional theory, diluted agnetic semiconductors, ferromagnetic materials, FP-L(APW+lo)

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Authors: Fariha Asif

Abstract:

The main purpose of this study was to investigate the effectiveness of eclectic approach in teaching of communicative functions. The objectives of the study were to get the information about the use of communicative functions through eclectic approach and to point out the most effective way of teaching functional communication and social interaction with the help of communicative activities through eclectic approach. The next step was to select sample from the selected population. As the research was descriptive so a questionnaire was developed on the basis of hypothesis and distributed to different selected schools of Lahore, Pakistan. Then data was tabulated, analyzed and interpreted through computer by finding percentages of different responses given by teachers to see the results. It was concluded that eclectic approach is effective in teaching communicative functions and communicative functions are better when taught through eclectic approach and communicative activities are more appropriate way of teaching communicative functions. It was found those teachers who were qualified in ELT gave better opinions as compare to those who did not have this degree. Techniques like presentations, dialogues and roleplay proved to be effective for teaching functional communication through communicative activities and also motivate the students not only in learning rules but also in using them to communicate with others.

Keywords: methodology, functions, teaching, ESP

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Authors: Goran Baloevic, Jure Radnic, Nikola Grgic

Abstract:

The application of frames with masonry or panel infill is common in the engineering practice. In these cases, a frame is often considered to be a primary structure, while an infill is considered to be a secondary structure. In past calculations, the infill was rarely included in the design of frame structures in terms of their bearing capacity and safety. Recent calculations of such structures necessarily include the effect of infill since it contributes to stiffness and bearing capacity of overall system, especially under horizontal loads. In certain cases, if the infill is not included in the seismic design of frame structures, the result can be lower design safety. However, since the different configuration of the infill through the building’s height can be made, it is possible that contribution of such infill to the overall bearing capacity can be lower and seismic forces on the building can be increased due to greater stiffness of the structure. So far, many experimental and numerical researches on the behavior of infilled frames under horizontal static forces and earthquake have been performed. In this paper, several masonry-infilled concrete and steel frames under horizontal static forces and earthquake are analysed. The experimental results by shake-table and numerical results are compared in terms of the bearing capacity of bare and infilled frames. Herein, the stiffness of frames and infill were varied, with different position of the infill and different types of openings. Cases with positive and negative effects of the infill to the bearing capacity of the frames were considered. Finally, main conclusions and recommendations for practical application and design of masonry-infilled concrete and steel frames are given.

Keywords: bearing capacity, infilled frame, numerical model, shake table

Procedia PDF Downloads 461