Search results for: functional equations
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 4715

Search results for: functional equations

3605 Computational Fluid Dynamics Simulation on Heat Transfer of Hot Air Bubble Injection into Water Column

Authors: Jae-Yeong Choi, Gyu-Mok Jeon, Jong-Chun Park, Yong-Jin Cho, Seok-Tae Yoon

Abstract:

When air flow is injected into water, bubbles are formed in various types inside the water pool along with the air flow rate. The bubbles are floated in equilibrium with forces such as buoyancy, surface tension and shear force. Single bubble generated at low flow rate maintains shape, but bubbles with high flow rate break up to make mixing and turbulence. In addition to this phenomenon, as the hot air bubbles are injected into the water, heat affects the interface of phases. Therefore, the main scope of the present work reveals how to proceed heat transfer between water and hot air bubbles injected into water. In the present study, a series of CFD simulation for the heat transfer of hot bubbles injected through a nozzle near the bottom in a cylindrical water column are performed using a commercial CFD software, STAR-CCM+. The governing equations for incompressible and viscous flow are the continuous and the RaNS (Reynolds- averaged Navier-Stokes) equations and discretized by the FVM (Finite Volume Method) manner. For solving multi-phase flow, the Eulerian multiphase model is employed and the interface is defined by VOF (Volume-of-Fluid) technique. As a turbulence model, the SST k-w model considering the buoyancy effects is introduced. For spatial differencing the 3th-order MUSCL scheme is adopted and the 2nd-order implicit scheme for time integration. As the results, the dynamic behavior of the rising hot bubbles with the flow rate injected and regarding heat transfer mechanism are discussed based on the simulation results.

Keywords: heat transfer, hot bubble injection, eulerian multiphase model, flow rate, CFD (Computational Fluid Dynamics)

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3604 Finite Element Model to Investigate the Dynamic Behavior of Ring-Stiffened Conical Shell Fully and Partially Filled with Fluid

Authors: Mohammadamin Esmaeilzadehazimi, Morteza Shayan Arani, Mohammad Toorani, Aouni Lakis

Abstract:

This study uses a hybrid finite element method to predict the dynamic behavior of both fully and partially-filled truncated conical shells stiffened with ring stiffeners. The method combines classical shell theory and the finite element method, and employs displacement functions derived from exact solutions of Sanders' shell equilibrium equations for conical shells. The shell-fluid interface is analyzed by utilizing the velocity potential, Bernoulli's equation, and impermeability conditions to determine an explicit expression for fluid pressure. The equations of motion presented in this study apply to both conical and cylindrical shells. This study presents the first comparison of the method applied to ring-stiffened shells with other numerical and experimental findings. Vibration frequencies for conical shells with various boundary conditions and geometries in a vacuum and filled with water are compared with experimental and numerical investigations, achieving good agreement. The study thoroughly investigates the influence of geometric parameters, stiffener quantity, semi-vertex cone angle, level of water filled in the cone, and applied boundary conditions on the natural frequency of fluid-loaded ring-stiffened conical shells, and draws some useful conclusions. The primary advantage of the current method is its use of a minimal number of finite elements while achieving highly accurate results.

Keywords: finite element method, fluid–structure interaction, conical shell, natural frequency, ring-stiffener

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3603 Production of Buttermilk as a Bio-Active Functional Food by Utilizing Dairy Waste

Authors: Hafsa Tahir, Sanaullah Iqbal

Abstract:

Glactooligosaccharide (GOS) is a type of prebiotic which is mainly found in human milk. GOS belongs to those bacteria which stimulates the growth of beneficial bacteria in human intestines. The aim of the present study was to develop a value-added product by producing prebiotic (GOS) in buttermilk through trans galactosylation. Buttermilk is considered as an industrial waste which is discarded after the production of butter and cream. It contains protein, minerals, vitamins and a smaller amount of fat. Raw milk was pasteurized at 100º C for butter production and then trans galactosylation process was induced in the butter milk thus obtained to produce prebiotic GOS. Results showed that the enzyme (which was obtained from bacterial strain of Esecrshia coli and has a gene of Lactobacillus reuteri L103) concentration between 400-600µl/5ml can produce GOS in 30 minutes. Chemical analysis and sensory evaluation of plain and GOS containing buttermilk showed no remarkable difference in their composition. Furthermore, the shelf-life study showed that there was non-significant (P>0.05) difference in glass and pouch packaging of buttermilk. Buttermilk in pouch packaging maintained its stability for 6 days without the addition of preservatives. Therefore it is recommended that GOS enriched buttermilk which is generally considered as a processing waste in dairy manufacturing can be turned into a cost-effective nutritional functional food product. This will not only enhance the production efficiency of butter processing but also will create a new market opportunity for dairy manufacturers all over the world.

Keywords: buttermilk, galactooligosaccharide, shelf Life, transgalactosylation

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3602 Predicting Response to Cognitive Behavioral Therapy for Psychosis Using Machine Learning and Functional Magnetic Resonance Imaging

Authors: Eva Tolmeijer, Emmanuelle Peters, Veena Kumari, Liam Mason

Abstract:

Cognitive behavioral therapy for psychosis (CBTp) is effective in many but not all patients, making it important to better understand the factors that determine treatment outcomes. To date, no studies have examined whether neuroimaging can make clinically useful predictions about who will respond to CBTp. To this end, we used machine learning methods that make predictions about symptom improvement at the individual patient level. Prior to receiving CBTp, 22 patients with a diagnosis of schizophrenia completed a social-affective processing task during functional MRI. Multivariate pattern analysis assessed whether treatment response could be predicted by brain activation responses to facial affect that was either socially threatening or prosocial. The resulting models did significantly predict symptom improvement, with distinct multivariate signatures predicting psychotic (r=0.54, p=0.01) and affective (r=0.32, p=0.05) symptoms. Psychotic symptom improvement was accurately predicted from relatively focal threat-related activation across hippocampal, occipital, and temporal regions; affective symptom improvement was predicted by a more dispersed profile of responses to prosocial affect. These findings enrich our understanding of the neurobiological underpinning of treatment response. This study provides a foundation that will hopefully lead to greater precision and tailoring of the interventions offered to patients.

Keywords: cognitive behavioral therapy, machine learning, psychosis, schizophrenia

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3601 Optimizing Volume Fraction Variation Profile of Bidirectional Functionally Graded Circular Plate under Mechanical Loading to Minimize Its Stresses

Authors: Javad Jamali Khouei, Mohammadreza Khoshravan

Abstract:

Considering that application of functionally graded material is increasing in most industries, it seems necessary to present a methodology for designing optimal profile of structures such as plate under mechanical loading which is highly consumed in industries. Therefore, volume fraction variation profile of functionally graded circular plate which has been considered two-directional is optimized so that stress of structure is minimized. For this purpose, equilibrium equations of two-directional functionally graded circular plate are solved by applying semi analytical-numerical method under mechanical loading and support conditions. By solving equilibrium equations, deflections and stresses are obtained in terms of control variables of volume fraction variation profile. As a result, the problem formula can be defined as an optimization problem by aiming at minimization of critical von-mises stress under constraints of deflections, stress and a physical constraint relating to structure of material. Then, the related problem can be solved with help of one of the metaheuristic algorithms such as genetic algorithm. Results of optimization for the applied model under constraints and loadings and boundary conditions show that functionally graded plate should be graded only in radial direction and there is no need for volume fraction variation of the constituent particles in thickness direction. For validating results, optimal values of the obtained design variables are graphically evaluated.

Keywords: two-directional functionally graded material, single objective optimization, semi analytical-numerical solution, genetic algorithm, graphical solution with contour

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3600 Basins of Attraction for Quartic-Order Methods

Authors: Young Hee Geum

Abstract:

We compare optimal quartic order method for the multiple zeros of nonlinear equations illustrating the basins of attraction. To construct basins of attraction effectively, we take a 600×600 uniform grid points at the origin of the complex plane and paint the initial values on the basins of attraction with different colors according to the iteration number required for convergence.

Keywords: basins of attraction, convergence, multiple-root, nonlinear equation

Procedia PDF Downloads 251
3599 Functional Profiling of a Circular RNA from the Huntingtin (HTT) Gene

Authors: Laura Gantley, Vanessa M. Conn, Stuart Webb, Kirsty Kirk, Marta Gabryelska, Duncan Holds, Brett W. Stringer, Simon J. Conn

Abstract:

Trinucleotide repeat disorders comprise ~20 severe, inherited human neuromuscular and neurodegenerative disorders, which are a result of an abnormal expansion of repetitive sequences in the DNA. The most common of these, Huntington’s disease, results from the expansion of the CAG repeat region in exon 1 of the HTT gene via an unknown mechanism. Non-coding RNAs have been implicated in the initiation and progression of many diseases; thus, we focus on one circular RNA (circRNA) molecule arising from non-canonical splicing (back splicing) of HTT pre-mRNA. This circRNA and its mouse orthologue were transgenically overexpressed in human cells (SHSY-5Y and HEK293T) and mouse cells (Mb1), respectively. High-content imaging and flow cytometry demonstrated the overexpression of this circRNA reduces cell proliferation, reduces nuclear size independent of cellular size, and alters cell cycle progression. Analysis of protein by western blot and immunofluorescence demonstrated no change to HTT protein levels but altered nuclear-cytoplasmic distribution without impacting the expansion of the HTT repeat region. As these phenotypic and genotypic changes are found in Huntington’s disease patients, these results may suggest that this circRNA may play a functional role in the progression of Huntington’s disease.

Keywords: cell biology, circular RNAs, Huntington’s disease, molecular biology, neurodegenerative disorders

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3598 Interaction Design In Home Appliance: An Integrated Approach InKanseiAnd Hedonomic “Cases: Rice Cooker, Juicer, Mixer”

Authors: Sara Mostowfi, Hassan Sadeghinaeini, Sana Behnamasl, Leila Ensaniat, Maryam Mostafaee

Abstract:

Nowadays, most of product producers, e.g. home appliance, electronic machines and vehicles focus on quality and comfort, and promise consumers ease of use and pleasurable experiences during product using. Consumers make their purchase decisions according to two needs: functional and emotional needs. Functional needs are fulfilled by product functionality, besides emotional needs are related to psychologists’ aspects of production. Emotions are distinctive elements which should be added to products and services to lead them up. In this case, the authors’ survey conducted pleasurable and hedonomic aspects in products of a home appliance company in Iran. In this regard, three samples of home appliance were selected: mixer, rice cooker, iron. Fifteen women (20-60) participated in this study. Every user evaluated each product by questionnaire based on 7 point semantic differential scale. After analyzing the results with statistical methods, results showed that 90% of users aren’t satisfied with hedonic and pleasurable criteria in interaction with these products. They notified that regarding hedonomics and pleasurable criteria’s they will have better ease of use and functionality. Our findings show a significant association between products’ features and user satisfaction. It seems that industrial design has a significant impression on the company’s products and with regard the pleasurable criteria the company sales will be more successful.

Keywords: home appliance, interaction, pleasure, hedonomy, ergonomy

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3597 The Effect of Addition of White Mulberry Fruit on the Polyphenol Content in the New Developed Bioactive Bread

Authors: Kobus-Cisowska Joanna, Flaczyk Ewa, Gramza-Michalowska Anna, Kmiecik Dominik, Przeor Monika, Marcinkowska Agata

Abstract:

In recent years, proceed to the attractiveness of typical bakery products. Expanding the education and nutrition knowledge society will develop the production of functional foods, which has a positive impact on human health. Therefore, the aim of the present study was to evaluate the effect of the addition of white mulberry fruit on the content of biologically active compounds in the new designed functional bread premixes designed for selected disease: anemia, diabetes, obesity and cardiovascular disease. For flavonols and phenolic acids content UPLC was conducted, using an NovaPack C18 column and a gradient elution system. It was found that all attempts bread characterized by a high content of biologically active compounds: polyphenols, phenolic acids, and flavonoids. The highest total content of polyphenolic compounds found in the samples of bread for anemia, diabetes and cardiovascular disease both before and after storage. The analyzed sample differed in content of phenolic acids. The highest content of these compounds were found in samples of bread for anemia and diabetes. It was found that the analyzed sample contained phenolic acids that are derivatives of hydroxybenzoic and hydroxycinnamic acid. The new designed bread contained significant amounts of flavonols, of which the dominant was routine.

Keywords: mulberry, antioxidant, polyphenols, phenolic acids, flavonols

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3596 The Meaning System of Tense: A Systemic Functional Approach

Authors: Cunyu Zhang

Abstract:

Through literature review about studies related to tense, it is found that there exist disagreements on the definition and existence of Chinese tense. Influenced by some researches on English language which regard tense as a grammatical category based on the verbal inflections of English, some Chinese researchers claim that there is no tense in Chinese language as there are no verbal inflections involved. Meanwhile, other Chinese researchers hold that Chinese still has tense although its verbs are non-inflectional based on the fact that Chinese lexical expressions can imply temporal meaning. We assume that the reasons for the above disagreements in terms of Chinese tense lie in the fact that all the previous studies prefer to view language “from the below” which means expressions of tense are the core part of these studies. However, there are about 6,000 languages with distinct expressions all over the world. Hence, if the language studies only concentrate on expressions, it must become more difficult to understand the nature of language. By contrast, functions of languages are similar; otherwise, the human beings could not communicate with each other. Therefore, we believe that it is necessary for us to have a theoretical study on Chinese tense within the framework of SFL which holds that language is a system where meaning is the core part while form is just the realization of meaning. In addition, SFL is a general linguistic providing a universal framework for languages all over the world. Therefore, based on Systemic Functional Linguistics, the paper firstly redefines tense as a deictic semantic category for describing the speaker’s temporal location of processes and relevant temporal relations. With reference to this definition, this study explores the meaning system of tense. It is proposed that tense expresses four kinds of meaning, namely interpersonal, experiential, logical and textual meanings. From the interpersonal angle, tense helps to exchange temporal information between the speaker and the listener, and the temporal information refers to the anchoring of a concerned process in the past, present or future by the speaker. From the experiential angle, tense plays a role in the temporal locating of material, mental, relational, existential, behavioral and verbal processes by the speaker. From the logical angle, tense denotes the temporal relations at the two levels of clause and clause complex, and such relations fall into simultaneity, anteriority and posteriority. From the textual angle, tense refers to the temporal relations at the level of text, and the temporal relations in question concern linear serial relations and synchronous serial relations.

Keywords: Chinese, meaning system, Systemic Functional Linguistics, tense

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3595 Effects of Bedside Rehabilitation of Stroke Patients in Activities and Daily Living Function

Authors: Chiung-Hua Chan, Fang-Yuan Chang, Li-Chi Huang

Abstract:

Stroke patients received regular rehabilitation therapy have measurable advancement in muscle strength, balance, control upper and lower physical activity, walking speed and endurance. This study aimed to investigate the relationship between increases in bedside rehabilitation time and the function of activities and daily living (ADL) in stroke patients. The study was quasi-experimental research design and randomized sampling. The researcher collected 12 stroke patients of stroke patients transferred to rehabilitation ward unit of a medical center during 1 January to 31 March 2017. All participants then were assigned to case group and control group. Data collection was through direct observation of assessment ADL of stroke patients by researchers on Day 1. Case group received regular rehabilitation, exercises in increase of bedside rehabilitation schedules exercise programs by ward nurses. Bedside rehabilitation exercise content with physical, functional and linguistic frequency and time, Control group only give routine rehabilitation schedule care. This was a randomized study performed in 12 patients who were stroke patients and transferred to rehabilitation ward unit of a medical center during 1 January to 31 March 2017. First, the researcher explained the purpose and method of the study to the patients or the family members. All participants completed a consent informed before participation. Patients were randomly assigned to a ‘bedside rehabilitation program’ (BRP) group and a control (C) group. The BRP group received bedside rehabilitation schedules exercise programs by ward nurses. while the C group did not. Both groups received routine rehabilitation schedule. The Functional Independence Measure was used to measure outcome at the first, 14th and the 28th day of rehabilitation ward admitted. Data were analyzed using SPSS 22.0. After implementation of standardized ‘‘bedside rehabilitation program’, the results were: (1) the increasing of bedside rehabilitation had significant difference (p<.05) in promotion ADL function of stroke patients (2) the extend time of the bedside rehabilitation has significant difference (p<.05) in promotion ADL function of stroke patients compared with the control group. This study demonstrated that the ‘bedside rehabilitation program’ enhanced the ADL function in stroke patients. The nurses and rehabilitation ward managers need to understand that the extend time and frequency of rehabilitation provide a chance to enhanced the ADL function of stroke patients.

Keywords: stroke, bedside rehabilitation, functional activity, ADL

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3594 Multifield Problems in 3D Structural Analysis of Advanced Composite Plates and Shells

Authors: Salvatore Brischetto, Domenico Cesare

Abstract:

Major improvements in future aircraft and spacecraft could be those dependent on an increasing use of conventional and unconventional multilayered structures embedding composite materials, functionally graded materials, piezoelectric or piezomagnetic materials, and soft foam or honeycomb cores. Layers made of such materials can be combined in different ways to obtain structures that are able to fulfill several structural requirements. The next generation of aircraft and spacecraft will be manufactured as multilayered structures under the action of a combination of two or more physical fields. In multifield problems for multilayered structures, several physical fields (thermal, hygroscopic, electric and magnetic ones) interact each other with different levels of influence and importance. An exact 3D shell model is here proposed for these types of analyses. This model is based on a coupled system including 3D equilibrium equations, 3D Fourier heat conduction equation, 3D Fick diffusion equation and electric and magnetic divergence equations. The set of partial differential equations of second order in z is written using a mixed curvilinear orthogonal reference system valid for spherical and cylindrical shell panels, cylinders and plates. The order of partial differential equations is reduced to the first one thanks to the redoubling of the number of variables. The solution in the thickness z direction is obtained by means of the exponential matrix method and the correct imposition of interlaminar continuity conditions in terms of displacements, transverse stresses, electric and magnetic potentials, temperature, moisture content and transverse normal multifield fluxes. The investigated structures have simply supported sides in order to obtain a closed form solution in the in-plane directions. Moreover, a layerwise approach is proposed which allows a 3D correct description of multilayered anisotropic structures subjected to field loads. Several results will be proposed in tabular and graphical formto evaluate displacements, stresses and strains when mechanical loads, temperature gradients, moisture content gradients, electric potentials and magnetic potentials are applied at the external surfaces of the structures in steady-state conditions. In the case of inclusions of piezoelectric and piezomagnetic layers in the multilayered structures, so called smart structures are obtained. In this case, a free vibration analysis in open and closed circuit configurations and a static analysis for sensor and actuator applications will be proposed. The proposed results will be useful to better understand the physical and structural behaviour of multilayered advanced composite structures in the case of multifield interactions. Moreover, these analytical results could be used as reference solutions for those scientists interested in the development of 3D and 2D numerical shell/plate models based, for example, on the finite element approach or on the differential quadrature methodology. The correct impositions of boundary geometrical and load conditions, interlaminar continuity conditions and the zigzag behaviour description due to transverse anisotropy will be also discussed and verified.

Keywords: composite structures, 3D shell model, stress analysis, multifield loads, exponential matrix method, layer wise approach

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3593 Research and Design of Functional Mixed Community: A Model Based on the Construction of New Districts in China

Authors: Wu Chao

Abstract:

The urban design of the new district in China is different from other existing cities at the city planning level, including Beijing, Shanghai, Guangzhou, etc. And the urban problems of these super-cities are same as many big cities around the world. The goal of the new district construction plan is to enable people to live comfortably, to improve the well-being of residents, and to create a way of life different from that of other urban communities. To avoid the emergence of the super community, the idea of "decentralization" is taken as the overall planning idea, and the function and form of each community are set up with a homogeneous allocation of resources so that the community can grow naturally. Similar to the growth of vines in nature, each community groups are independent and connected through roads, with clear community boundaries that limit their unlimited expansion. With a community contained 20,000 people as a case, the community is a mixture for living, production, office, entertainment, and other functions. Based on the development of the Internet, to create more space for public use, and can use data to allocate resources in real time. And this kind of shared space is the main part of the activity space in the community. At the same time, the transformation of spatial function can be determined by the usage feedback of all kinds of existing space, and the use of space can be changed by the changing data. Take the residential unit as the basic building function mass, take the lower three to four floors of the building as the main flexible space for use, distribute functions such as entertainment, service, office, etc. For the upper living space, set up a small amount of indoor and outdoor activity space, also used as shared space. The transformable space of the bottom layer is evenly distributed, combined with the walking space connected the community, the service and entertainment network can be formed in the whole community, and can be used in most of the community space. With the basic residential unit as the replicable module, the design of the other residential units runs through the idea of decentralization and the concept of the vine community, and the various units are reasonably combined. At the same time, a small number of office buildings are added to meet the special office needs. The new functional mixed community can change many problems of the present city in the future construction, at the same time, it can keep its vitality through the adjustment function of the Internet.

Keywords: decentralization, mixed functional community, shared space, spatial usage data

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3592 Activation of Mirror Neuron System Response to Drumming Training: A Functional Magnetic Resonance Imaging Study

Authors: Manal Alosaimi

Abstract:

Many rehabilitation strategies exist to aid persons with neurological disorders relearn motor skills through intensive training. Evidence supporting the theory that cortical areas involved in motor execution can be triggered by observing actions performed by others is attributed to the function of the mirror neuron system (MNS) indicates that activation of the MNS is associated with improvements in physical action and motor learning. Therefore, it is important to investigate the relationship between motor training (in this case, playing the drums) and the activation of the MNS. To achieve this, 15 healthy right-handed participants received drum-kit training for 21 weeks, during which time blood oxygen level-dependent (BOLD) signals were monitored in the brain using functional magnetic resonance imaging (fMRI). Participants were required to perform action–observation and action–execution fMRI tasks. The main results are that BOLD signals in classical regions of the MNS such as supramarginal gyri, inferior parietal lobule, and supplementary motor area increase significantly over the training period. Activation of these areas indicates that passive-observation of others performing these same skills may facilitate recovery of persons suffering from neurological disorders, and complement conventional rehabilitation programs that focus on action execution or intense training.

Keywords: fMRI, mirror neuron system, magnetic resonance imaging, neuroplasticity, drumming, learning, music, action observation, action execution

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3591 Numerical Study of Fluid Flow and Heat Transfer in Microchannel with Thin Obstacles

Authors: Malorzata Kmiotek, Anna Kucaba-Pietal, Robert Smusz

Abstract:

Due to the miniaturisation process, in many technical devices, microchannels are used in cooling systems. Because of the small size of microchannels, the flow inside is laminar, which caused a slow heat exchange. In order to intensify the heat exchange, the flow must be disturbed, for example, by introducing obstacles. We present results on the influence of a thin obstacle, placed on microchannel wall, on the fluid and heat flow in the aspect of their use by constructors of heat exchangers. The obstacle is called 'thin' when its geometrical parameter (o=w/h, w- width, h - height of the obstacle) satisfies inequality: o < 0.5. In this work, we report numerical results on heat and mass transfer in the microchannels of 400 micrometer height (H - height of the microchannel), where thin obstacles are immersed on the walls, to disturb the flow. The Reynolds number of the flow in microchannel varies between 20 and 200 and is typical for the flow in micro heat exchangers. The equations describing the fluid and heat flows in microchannels were solved numerically by using the finite element method with an application of CFD&FSI package of ADINA R&D, Inc. 9.4 solver. In the case of flows in the microchannels with sequences of thin rectangular obstacles placed on the bottom and the top wall of a microchannel, the influence of distances s (s is the distance between two thin obstacles) and heights of obstacles on the fluid and heat transfer was investigated. Thermal and flow conditions of the application area of microchannels in electronic cooling systems, i.e., wall temperature of 60 °C, the fluid temperature of 20°C were used to solve equations. Additionally, the distance s between the thin obstacles in microchannels as a multiple of the amount of the channel height was determined. Results show that placing thin obstacles on microchannel walls increase the length of recirculation zones of the flow and improves the heat transfer.

Keywords: Finite Element Method, heat transfer, mechanical engineering, microchannel

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3590 Methods for Solving Identification Problems

Authors: Fadi Awawdeh

Abstract:

In this work, we highlight the key concepts in using semigroup theory as a methodology used to construct efficient formulas for solving inverse problems. The proposed method depends on some results concerning integral equations. The experimental results show the potential and limitations of the method and imply directions for future work.

Keywords: identification problems, semigroup theory, methods for inverse problems, scientific computing

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3589 Analytical Method for Seismic Analysis of Shaft-Tunnel Junction under Longitudinal Excitations

Authors: Jinghua Zhang

Abstract:

Shaft-tunnel junction is a typical case of the structural nonuniformity in underground structures. The shaft and the tunnel possess greatly different structural features. Even under uniform excitations, they tend to behave discrepantly. Studies on shaft-tunnel junctions are mainly performed numerically. Shaking table tests are also conducted. Although many numerical and experimental data are obtained, an analytical solution still has great merits of gaining more insights into the shaft-tunnel problem. This paper will try to remedy the situation. Since the seismic responses of shaft-tunnel junctions are very related to directions of the excitations, they are studied in two scenarios: the longitudinal-excitation scenario and the transverse-excitation scenario. The former scenario will be addressed in this paper. Given that responses of the tunnel are highly dependent on the shaft, the analytical solutions would be developed firstly for the vertical shaft. Then, the seismic responses of the tunnel would be discussed. Since vertical shafts bear a resemblance to rigid caissons, the solution proposed in this paper is derived by introducing terms of shaft-tunnel and soil-tunnel interactions into equations originally developed for rigid caissons. The validity of the solution is examined by a validation model computed by finite element method. The mutual influence between the shaft and the tunnel is introduced. The soil-structure interactions are discussed parametrically based on the proposed equations. The shaft-tunnel relative displacement and the soil-tunnel relative stiffness are found to be the most important parameters affecting the magnitudes and distributions of the internal forces of the tunnel. A hinge-joint at the shaft-tunnel junction could significantly reduce the degree of stress concentration compared with a rigid joint.

Keywords: analytical solution, longitudinal excitation, numerical validation , shaft-tunnel junction

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3588 A Geometrical Multiscale Approach to Blood Flow Simulation: Coupling 2-D Navier-Stokes and 0-D Lumped Parameter Models

Authors: Azadeh Jafari, Robert G. Owens

Abstract:

In this study, a geometrical multiscale approach which means coupling together the 2-D Navier-Stokes equations, constitutive equations and 0-D lumped parameter models is investigated. A multiscale approach, suggest a natural way of coupling detailed local models (in the flow domain) with coarser models able to describe the dynamics over a large part or even the whole cardiovascular system at acceptable computational cost. In this study we introduce a new velocity correction scheme to decouple the velocity computation from the pressure one. To evaluate the capability of our new scheme, a comparison between the results obtained with Neumann outflow boundary conditions on the velocity and Dirichlet outflow boundary conditions on the pressure and those obtained using coupling with the lumped parameter model has been performed. Comprehensive studies have been done based on the sensitivity of numerical scheme to the initial conditions, elasticity and number of spectral modes. Improvement of the computational algorithm with stable convergence has been demonstrated for at least moderate Weissenberg number. We comment on mathematical properties of the reduced model, its limitations in yielding realistic and accurate numerical simulations, and its contribution to a better understanding of microvascular blood flow. We discuss the sophistication and reliability of multiscale models for computing correct boundary conditions at the outflow boundaries of a section of the cardiovascular system of interest. In this respect the geometrical multiscale approach can be regarded as a new method for solving a class of biofluids problems, whose application goes significantly beyond the one addressed in this work.

Keywords: geometrical multiscale models, haemorheology model, coupled 2-D navier-stokes 0-D lumped parameter modeling, computational fluid dynamics

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3587 Reading Comprehension in Profound Deaf Readers

Authors: S. Raghibdoust, E. Kamari

Abstract:

Research show that reduced functional hearing has a detrimental influence on the ability of an individual to establish proper phonological representations of words, since the phonological representations are claimed to mediate the conceptual processing of written words. Word processing efficiency is expected to decrease with a decrease in functional hearing. In other words, it is predicted that hearing individuals would be more capable of word processing than individuals with hearing loss, as their functional hearing works normally. Studies also demonstrate that the quality of the functional hearing affects reading comprehension via its effect on their word processing skills. In other words, better hearing facilitates the development of phonological knowledge, and can promote enhanced strategies for the recognition of written words, which in turn positively affect higher-order processes underlying reading comprehension. The aims of this study were to investigate and compare the effect of deafness on the participants’ abilities to process written words at the lexical and sentence levels through using two online and one offline reading comprehension tests. The performance of a group of 8 deaf male students (ages 8-12) was compared with that of a control group of normal hearing male students. All the participants had normal IQ and visual status, and came from an average socioeconomic background. None were diagnosed with a particular learning or motor disability. The language spoken in the homes of all participants was Persian. Two tests of word processing were developed and presented to the participants using OpenSesame software, in order to measure the speed and accuracy of their performance at the two perceptual and conceptual levels. In the third offline test of reading comprehension which comprised of semantically plausible and semantically implausible subject relative clauses, the participants had to select the correct answer out of two choices. The data derived from the statistical analysis using SPSS software indicated that hearing and deaf participants had a similar word processing performance both in terms of speed and accuracy of their responses. The results also showed that there was no significant difference between the performance of the deaf and hearing participants in comprehending semantically plausible sentences (p > 0/05). However, a significant difference between the performances of the two groups was observed with respect to their comprehension of semantically implausible sentences (p < 0/05). In sum, the findings revealed that the seriously impoverished sentence reading ability characterizing the profound deaf subjects of the present research, exhibited their reliance on reading strategies that are based on insufficient or deviant structural knowledge, in particular in processing semantically implausible sentences, rather than a failure to efficiently process written words at the lexical level. This conclusion, of course, does not mean to say that deaf individuals may never experience deficits at the word processing level, deficits that impede their understanding of written texts. However, as stated in previous researches, it sounds reasonable to assume that the more deaf individuals get familiar with written words, the better they can recognize them, despite having a profound phonological weakness.

Keywords: deafness, reading comprehension, reading strategy, word processing, subject and object relative sentences

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3586 Nuclear Fuel Safety Threshold Determined by Logistic Regression Plus Uncertainty

Authors: D. S. Gomes, A. T. Silva

Abstract:

Analysis of the uncertainty quantification related to nuclear safety margins applied to the nuclear reactor is an important concept to prevent future radioactive accidents. The nuclear fuel performance code may involve the tolerance level determined by traditional deterministic models producing acceptable results at burn cycles under 62 GWd/MTU. The behavior of nuclear fuel can simulate applying a series of material properties under irradiation and physics models to calculate the safety limits. In this study, theoretical predictions of nuclear fuel failure under transient conditions investigate extended radiation cycles at 75 GWd/MTU, considering the behavior of fuel rods in light-water reactors under reactivity accident conditions. The fuel pellet can melt due to the quick increase of reactivity during a transient. Large power excursions in the reactor are the subject of interest bringing to a treatment that is known as the Fuchs-Hansen model. The point kinetic neutron equations show similar characteristics of non-linear differential equations. In this investigation, the multivariate logistic regression is employed to a probabilistic forecast of fuel failure. A comparison of computational simulation and experimental results was acceptable. The experiments carried out use the pre-irradiated fuels rods subjected to a rapid energy pulse which exhibits the same behavior during a nuclear accident. The propagation of uncertainty utilizes the Wilk's formulation. The variables chosen as essential to failure prediction were the fuel burnup, the applied peak power, the pulse width, the oxidation layer thickness, and the cladding type.

Keywords: logistic regression, reactivity-initiated accident, safety margins, uncertainty propagation

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3585 Balancing Aesthetics, Sustainability, and Safety in Handmade Fabric Face Masks: A Testimony of Creativity and Adaptability

Authors: Anne Mastamet-Mason, Oluwatosin Onakoya, Karla Tissiman

Abstract:

The COVID-19 pandemic that ravaged the world in 2020 brought about the need for handmade fabric face masks in South Africa and beyond. These masks showcased individuality and environmental responsibility and effectively aided our battle against the virus. These practical masks held significant meaning, representing human creativity, resilience, and commitment to sustainability in adversity. This paper examines how aesthetics, sustainability, and safety were achieved in the Handmade Fabric Face Masks. It analyses how their integration signified human agility and resilience to the pandemic while promoting dignity and environmental welfare. The research conducted a qualitative analysis to choose handmade fabric face masks and assess their aesthetic, sustainable, and safety features. The study involved interviewing a group of mask designers and users who evaluated the masks' efficacy in providing protection, aesthetics, and environmental sustainability. Although the designers demonstrated a high level of knowledge in the design aspects, the results indicated a need for more information regarding the functional safety measures and some environmental factors in mask selection and production. The mask analysis also revealed that the masks available in the market combined aesthetics and environmental protection but had limited safety measures. Despite the lack of balance of aesthetics, sustainability, and safety among the designers and the users of hand-fabric masks, functional aspects of fabrics and sustainability literacy are essential

Keywords: sustainable fashion, fabric mask, aesthetics, safety measures

Procedia PDF Downloads 63
3584 Fermented Fruit and Vegetable Discard as a Source of Feeding Ingredients and Functional Additives

Authors: Jone Ibarruri, Mikel Manso, Marta Cebrián

Abstract:

A high amount of food is lost or discarded in the World every year. In addition, in the last decades, an increasing demand of new alternative and sustainable sources of proteins and other valuable compounds is being observed in the food and feeding sectors and, therefore, the use of food by-products as nutrients for these purposes sounds very interesting from the environmental and economical point of view. However, the direct use of discarded fruit and vegetables that present, in general, a low protein content is not interesting as feeding ingredient except if they are used as a source of fiber for ruminants. Especially in the case of aquaculture, several alternatives to the use of fish meal and other vegetable protein sources have been extensively explored due to the scarcity of fish stocks and the unsustainability of fishing for these purposes. Fish mortality is also of great concern in this sector as this problem highly reduces their economic feasibility. So, the development of new functional and natural ingredients that could reduce the need for vaccination is also of great interest. In this work, several fermentation tests were developed at lab scale using a selected mixture of fruit and vegetable discards from a wholesale market located in the Basque Country to increase their protein content and also to produce some bioactive extracts that could be used as additives in aquaculture. Fruit and vegetable mixtures (60/40 ww) were centrifugated for humidity reduction and crushed to 2-5 mm particle size. Samples were inoculated with a selected Rhizopus oryzae strain and fermented for 7 days in controlled conditions (humidity between 65 and 75% and 28ºC) in Petri plates (120 mm) by triplicate. Obtained results indicated that the final fermented product presented a twofold protein content (from 13 to 28% d.w). Fermented product was further processed to determine their possible functionality as a feed additive. Extraction tests were carried out to obtain an ethanolic extract (60:40 ethanol: water, v.v) and remaining biomass that also could present applications in food or feed sectors. The extract presented a polyphenol content of about 27 mg GAE/gr d.w with antioxidant activity of 8.4 mg TEAC/g d.w. Remining biomass is mainly composed of fiber (51%), protein (24%) and fat (10%). Extracts also presented antibacterial activity according to the results obtained in Agar Diffusion and to the Minimum Inhibitory Concentration (MIC) tests determined against several food and fish pathogen strains. In vitro, digestibility was also assessed to obtain preliminary information about the expected effect of extraction procedure on fermented product digestibility. First results indicated that remaining biomass after extraction doesn´t seem to improve digestibility in comparison to the initial fermented product. These preliminary results show that fermented fruit and vegetables can be a useful source of functional ingredients for aquaculture applications and a substitute of other protein sources in the feeding sector. Further validation will be also carried out through “in vivo” tests with trout and bass.

Keywords: fungal solid state fermentation, protein increase, functional extracts, feed ingredients

Procedia PDF Downloads 63
3583 Surgical Hip Dislocation of Femoroacetabular Impingement: Survivorship and Functional Outcomes at 10 Years

Authors: L. Hoade, O. O. Onafowokan, K. Anderson, G. E. Bartlett, E. D. Fern, M. R. Norton, R. G. Middleton

Abstract:

Aims: Femoroacetabular impingement (FAI) was first recognised as a potential driver for hip pain at the turn of the last millennium. While there is an increasing trend towards surgical management of FAI by arthroscopic means, open surgical hip dislocation and debridement (SHD) remains the Gold Standard of care in terms of reported outcome measures. (1) Long-term functional and survivorship outcomes of SHD as a treatment for FAI are yet to be sufficiently reported in the literature. This study sets out to help address this imbalance. Methods: We undertook a retrospective review of our institutional database for all patients who underwent SHD for FAI between January 2003 and December 2008. A total of 223 patients (241 hips) were identified and underwent a ten year review with a standardised radiograph and patient-reported outcome measures questionnaire. The primary outcome measure of interest was survivorship, defined as progression to total hip arthroplasty (THA). Negative predictive factors were analysed. Secondary outcome measures of interest were survivorship to further (non-arthroplasty) surgery, functional outcomes as reflected by patient reported outcome measure scores (PROMS) scores, and whether a learning curve could be identified. Results: The final cohort consisted of 131 females and 110 males, with a mean age of 34 years. There was an overall native hip joint survival rate of 85.4% at ten years. Those who underwent a THA were significantly older at initial surgery, had radiographic evidence of preoperative osteoarthritis and pre- and post-operative acetabular undercoverage. In those whom had not progressed to THA, the average Non-arthritic Hip Score and Oxford Hip Score at ten year follow-up were 72.3% and 36/48, respectively, and 84% still deemed their surgery worthwhile. A learning curve was found to exist that was predicated on case selection rather than surgical technique. Conclusion: This is only the second study to evaluate the long-term outcomes (beyond ten years) of SHD for FAI and the first outside the originating centre. Our results suggest that, with correct patient selection, this remains an operation with worthwhile outcomes at ten years. How the results of open surgery compared to those of arthroscopy remains to be answered. While these results precede the advent of collison software modelling tools, this data helps set a benchmark for future comparison of other techniques effectiveness at the ten year mark.

Keywords: femoroacetabular impingement, hip pain, surgical hip dislocation, hip debridement

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3582 Mathematical Modeling of Nonlinear Process of Assimilation

Authors: Temur Chilachava

Abstract:

In work the new nonlinear mathematical model describing assimilation of the people (population) with some less widespread language by two states with two various widespread languages, taking into account demographic factor is offered. In model three subjects are considered: the population and government institutions with the widespread first language, influencing by means of state and administrative resources on the third population with some less widespread language for the purpose of their assimilation; the population and government institutions with the widespread second language, influencing by means of state and administrative resources on the third population with some less widespread language for the purpose of their assimilation; the third population (probably small state formation, an autonomy), exposed to bilateral assimilation from two rather powerful states. Earlier by us it was shown that in case of zero demographic factor of all three subjects, the population with less widespread language completely assimilates the states with two various widespread languages, and the result of assimilation (redistribution of the assimilated population) is connected with initial quantities, technological and economic capabilities of the assimilating states. In considered model taking into account demographic factor natural decrease in the population of the assimilating states and a natural increase of the population which has undergone bilateral assimilation is supposed. At some ratios between coefficients of natural change of the population of the assimilating states, and also assimilation coefficients, for nonlinear system of three differential equations are received the two first integral. Cases of two powerful states assimilating the population of small state formation (autonomy), with different number of the population, both with identical and with various economic and technological capabilities are considered. It is shown that in the first case the problem is actually reduced to nonlinear system of two differential equations describing the classical model "predator - the victim", thus, naturally a role of the victim plays the population which has undergone assimilation, and a predator role the population of one of the assimilating states. The population of the second assimilating state in the first case changes in proportion (the coefficient of proportionality is equal to the relation of the population of assimilators in an initial time point) to the population of the first assimilator. In the second case the problem is actually reduced to nonlinear system of two differential equations describing type model "a predator – the victim", with the closed integrated curves on the phase plane. In both cases there is no full assimilation of the population to less widespread language. Intervals of change of number of the population of all three objects of model are found. The considered mathematical models which in some approach can model real situations, with the real assimilating countries and the state formations (an autonomy or formation with the unrecognized status), undergone to bilateral assimilation, show that for them the only possibility to avoid from assimilation is the natural demographic increase in population and hope for natural decrease in the population of the assimilating states.

Keywords: nonlinear mathematical model, bilateral assimilation, demographic factor, first integrals, result of assimilation, intervals of change of number of the population

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3581 Self-Inflicted Major Trauma: Inpatient Mental Health Management and Patient Outcomes

Authors: M. Walmsley, S. Elmatarri, S. Mannion

Abstract:

Introduction: Self-inflicted injury is a recognised cause of major trauma in adults and is an independent indicator of a reduced functional outcome compared to non-intentional major trauma. There is little literature available on the inpatient mental health (MH) management of this vulnerable group. A retrospective review was conducted of inpatient MH management of major trauma patients admitted to a UK regional Major Trauma Centre (MTC). Their outcomes were compared to all major trauma patients. This group of patients required multiple MH interventions whilst on the Major Trauma Ward (MTW) and a had worse functional outcome compared to non-intentional trauma. Method: The national TARN (Trauma Audit and Research Network) database was used to identify patients admitted to a regional MTC over a 2-year period from June 2018 to July 2020. Patients with an ISS (Injury Severity Score) of greater than 15 with a mechanism of either self-harm or high-risk behavior were included for further analysis. Inpatient medical notes were reviewed for MH interventions on the MTW. Further outcomes, including mortality, length of stay (LOS) and Glasgow Outcome Score (GOS) were compared with all major trauma patients for the same time period. Results: A total of 60 patients were identified in the time period and of those, 27 spent time on the MTW. A total of 23 (85%) had a prior MH diagnosis, with 11 (41%) under the care of secondary MH services. Adequate inpatient records for review were available for 24 patients. During their inpatient stay, 8 (33%) were reviewed on the ward by the inpatient MH team. There were 10 interventions required for 6 (25%) patients on the MTW including, sections under the Mental Health Act, transfer to specialist MH facility, pharmacological sedation and security being called to the MTW. When compared to all major trauma patients, those admitted due to self-harm or high-risk behavior had a statistically significantly higher ISS (31.43 vs 24.22, p=0.0001) and LOS (23.51d vs 16.06d, p=0.002). Functional outcomes using the GOS were reduced in this group of patients, GOS 5 (low disability) (51.66% vs. 61.01%) and they additionally had a higher level of mortality, GOS 1 (15.00% vs 11.67%). Discussion: Intentional self-harm is a recognised cause of major trauma in adults and this patient group sustains more severe injuries, requiring a longer hospital stay with worse outcomes compared to all major trauma patients. Inpatient MH interventions are required for a significant proportion of these patients and therefore, there needs to be a close relationship with MH services. There is limited available evidence for how this patient group is best managed as an inpatient to aid their recovery and further work is needed on how outcomes in this vulnerable group can be improved.

Keywords: adult major trauma, attempted suicide, self-inflicted major trauma, inpatient management

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3580 An Estimation of Rice Output Supply Response in Sierra Leone: A Nerlovian Model Approach

Authors: Alhaji M. H. Conteh, Xiangbin Yan, Issa Fofana, Brima Gegbe, Tamba I. Isaac

Abstract:

Rice grain is Sierra Leone’s staple food and the nation imports over 120,000 metric tons annually due to a shortfall in its cultivation. Thus, the insufficient level of the crop's cultivation in Sierra Leone is caused by many problems and this led to the endlessly widening supply and demand for the crop within the country. Consequently, this has instigated the government to spend huge money on the importation of this grain that would have been otherwise cultivated domestically at a cheaper cost. Hence, this research attempts to explore the response of rice supply with respect to its demand in Sierra Leone within the period 1980-2010. The Nerlovian adjustment model to the Sierra Leone rice data set within the period 1980-2010 was used. The estimated trend equations revealed that time had significant effect on output, productivity (yield) and area (acreage) of rice grain within the period 1980-2010 and this occurred generally at the 1% level of significance. The results showed that, almost the entire growth in output had the tendency to increase in the area cultivated to the crop. The time trend variable that was included for government policy intervention showed an insignificant effect on all the variables considered in this research. Therefore, both the short-run and long-run price response was inelastic since all their values were less than one. From the findings above, immediate actions that will lead to productivity growth in rice cultivation are required. To achieve the above, the responsible agencies should provide extension service schemes to farmers as well as motivating them on the adoption of modern rice varieties and technology in their rice cultivation ventures.

Keywords: Nerlovian adjustment model, price elasticities, Sierra Leone, trend equations

Procedia PDF Downloads 232
3579 Pre-Service Mathematics Teachers’ Mental Construction in Solving Equations and Inequalities Using ACE Teaching Cycle

Authors: Abera Kotu, Girma Tesema, Mitiku Tadesse

Abstract:

This study investigated ACE supported instruction and pre-service mathematics teachers’ mental construction in solving equations and inequalities. A mixed approach with concurrent parallel design was employed. It was conducted on two intact groups of regular first-year pre-service mathematics teachers at Fiche College of Teachers’ Education in which one group was assigned as an intervention group and the other group as a comparison group using the lottery method. There were 33 participants in the intervention and 32 participants in the comparison. Six pre-service mathematics teachers were selected for interview using purposive sampling based on pre-test results. An instruction supported with ACE cycle was given to the intervention group for two weeks duration of time. Written tasks, interviews, and observations were used to collect data. Data collected from written tasks were analyzed quantitatively using independent samples t-test and effect size. Data collected from interviews and observations were analyzed narratively. The findings of the study uncovered that ACE-supported instruction has a moderate effect on Pre-service Mathematics Teachers’ levels of conceptualizations of action, process, object, ad schema. Moreover, the ACE supported group out scored and performed better than the usual traditional method supported groups across the levels of conceptualization. The majority of pre-service mathematics teachers’ levels of conceptualizations were at action and process levels and their levels of conceptualization were linked with genetic decomposition more at action and object levels than object and schema. The use of ACE supported instruction is recommended to improve pre-service mathematics teachers’ mental construction.

Keywords: ACE teaching cycle, APOS theory, mental construction, genetic composition

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3578 Hypersonic Flow of CO2-N2 Mixture around a Spacecraft during the Atmospheric Reentry

Authors: Zineddine Bouyahiaoui, Rabah Haoui

Abstract:

The aim of this work is to analyze a flow around the axisymmetric blunt body taken into account the chemical and vibrational nonequilibrium flow. This work concerns the entry of spacecraft in the atmosphere of the planet Mars. Since the equations involved are non-linear partial derivatives, the volume method is the only way to solve this problem. The choice of the mesh and the CFL is a condition for the convergence to have the stationary solution.

Keywords: blunt body, finite volume, hypersonic flow, viscous flow

Procedia PDF Downloads 232
3577 Contrastive Analysis of Parameters Registered in Training Rowers and the Impact on the Olympic Performance

Authors: Gheorghe Braniste

Abstract:

The management of the training process in sports is closely related to the awareness of the close connection between performance and the morphological, functional and psychological characteristics of the athlete's body. Achieving high results in Olympic sports is influenced, on the one hand, by the genetically determined characteristics of the body and, on the other hand, by the morphological, functional and motor abilities of the athlete. Taking into account the importance of properly understanding the evolutionary specificity of athletes to assess their competitive potential, this study provides a comparative analysis of the parameters that characterize the growth and development of the level of adaptation of sweeping rowers, considering the growth interval between 12 and 20 years. The study established that, in the multi-annual training process, the bodies of the targeted athletes register significant adaptive changes while analyzing parameters of the morphological, functional, psychomotor and sports-technical spheres. As a result of the influence of physical efforts, both specific and non-specific, there is an increase in the adaptability of the body, its transfer to a much higher level of functionality within the parameters, useful and economical adaptive reactions influenced by environmental factors, be they internal or external. The research was carried out for 7 years, on a group of 28 athletes, following their evolution and recording the specific parameters of each age stage. In order to determine the level of physical, morpho-functional, psychomotor development and technical training of rowers, the screening data were applied at the State University of Physical Education and Sports in the Republic of Moldova. During the research, measurements were made on the waist, in the standing and sitting position, arm span, weight, circumference and chest perimeter, vital capacity of the lungs, with the subsequent determination of the vital index (tolerance level to oxygen deficiency in venous blood in Stange and Genchi breath-taking tests that characterize the level of oxygen saturation, absolute and relative strength of the hand and back, calculation of body mass and morphological maturity indices (Kettle index), body surface area (body gait), psychomotor tests (Romberg test), test-tepping 10 s., reaction to a moving object, visual and auditory-motor reaction, recording of technical parameters of rowing on a competitive distance of 200 m. At the end of the study it was found that highly performance is sports is to be associated on the one hand with the genetically determined characteristics of the body and, on the other hand, with favorable adaptive reactions and energy saving, as well as morphofunctional changes influenced by internal and external environmental factors. The importance of the results obtained at the end of the study was positively reflected in obtaining the maximum level of training of athletes in order to demonstrate performance in large-scale competitions and mostly in the Olympic Games.

Keywords: olympics, parameters, performance, peak

Procedia PDF Downloads 122
3576 Study of Complex (CO) 3Ti (PHND) and CpV (PHND) (PHND = Phénanthridine)

Authors: Akila Tayeb-Benmachiche, Saber-Mustapha Zendaoui, Salah-Eddine Bouaoud, Bachir Zouchoune

Abstract:

The variation of the metal coordination site in π-coordinated polycyclic aromatic hydrocarbons (PAH) corresponds to the haptotropic rearrangement or haptotropic migration in which the metal fragment MLn is considered as the moveable moiety that is shifted between two rings of polycyclic or heteropolycyclic ligands. These structural characteristics and dynamical properties give to this category of transition metal complexes a considerable interest. We have investigated the coordination and the haptotropic shifts of (CO)3Ti and CpV moieties over the phenanthridine aromatic system and according to the metal atom nature. The optimization of (CO)3Ti(PHND) and CpV(PHND), using the Amsterdam Density Functional (ADF) program, without a symmetrical restriction of geometry gives an η6 coordination mode of the C6 and C5N rings, which in turn give rise to a six low-lying deficient 16-MVE of each (CO)3Ti(PHND) and CpV(PHND) structure (three singlet and three triplet state structures for Ti complexes and three triplet and three quintet state structures for V complexes). Thus, the η6–η6 haptotropic migration of the metal fragment MLn from the terminal C6 ring to the central C5N ring has been achieved by a loss of energy. However, its η6–η6 haptotropic migration from central C5N ring to the terminal C6 rings has been accomplished by a gain of energy. These results show the capability of the phenanthridine ligand to adapt itself to the electronic demand of the metal in agreement with the nature of the metal–ligand bonding and demonstrate that this theoretical study can also be applied to large fused π-systems.

Keywords: electronic structure, bonding analysis, density functional theory, coordination chemistry haptotropic migration

Procedia PDF Downloads 301