Search results for: functional calculations

Authors: Katyana A. Vert-Pre, James T. Thorson, Thomas Trancart, Eric Feunteun

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In marine ecosystems, spatial and temporal species structure is an important component of ecosystems’ response to anthropological and environmental factors. Although spatial distribution patterns and fish temporal series of abundance have been studied in the past, little research has been allocated to the joint dynamic spatio-temporal functional patterns in marine ecosystems and their use in multispecies management and conservation. Each species represents a function to the ecosystem, and the distribution of these species might not be random. A heterogeneous functional distribution will lead to a more resilient ecosystem to external factors. Applying a Vector-Autoregressive Spatio-Temporal (VAST) model for count data, we estimate the spatio-temporal distribution, shift in time, and abundance of 140 species of the Eastern English Chanel, Bay of Biscay and Mediterranean Sea. From the model outputs, we determined spatio-temporal clusters, calculating p-values for hierarchical clustering via multiscale bootstrap resampling. Then, we designed a functional map given the defined cluster. We found that the species distribution within the ecosystem was not random. Indeed, species evolved in space and time in clusters. Moreover, these clusters remained similar over time deriving from the fact that species of a same cluster often shifted in sync, keeping the overall structure of the ecosystem similar overtime. Knowing the co-existing species within these clusters could help with predicting data-poor species distribution and abundance. Further analysis is being performed to assess the ecological functions represented in each cluster.

Keywords: cluster distribution shift, European marine ecosystems, functional distribution, spatio-temporal model

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Authors: Bartłomiej K. Sołtysik, Agnieszka Guligowska, Łukasz Kroc, Małgorzata Pigłowska, Elizavetta Fife, Tomasz Kostka

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Introduction: Functional capacity is one of the basic determinants of health in older age. Functional capacity may be influenced by multiple disorders, including cardiovascular and metabolic diseases. Nevertheless, there is relatively little evidence regarding the association of functional status and cardiometabolic risk factors. Aim: The aim of this research is to check possible association between functional capacity and cardiovascular risk factor in a group of younger seniors. Materials and Methods: The study group consisted of 300 participants aged 60-65 years (50% were women). Total cholesterol (TC), triglycerides (TG), high density lipoprotein cholesterol (HDL-C), low density lipoprotein cholesterol (LDL-C), glucose, uric acid, body mass index (BMI), waist-to-height ratio (WHtR) and blood pressure were measured. Smoking status and physical activity level (by Seven Day Physical Activity Recall Questionnaire ) were analysed. Functional status was assessed with the Timed Up and Go (TUG) Test. The data were compared according to gender, and then separately for both sexes regarding prolonged TUG score (>7 s). The limit of significance was set at p≤0.05 for all analyses. Results: Women presented with higher serum lipids and longer TUG. Men had higher blood pressure, glucose, uric acid, the prevalence of hypertension and history of heart infarct. In women group, those with prolonged TUG displayed significantly higher obesity rate (BMI, WHTR), uric acid, hypertension and ischemic heart disease (IHD), but lower physical activity level, TC or LDL-C. Men with prolonged TUG were heavier smokers, had higher TG, lower HDL and presented with higher prevalence of diabetes and IHD. Discussion: This study shows association between functional status and risk profile of cardiometabolic disorders. In women, the relationship of lower functional status to cardiometabolic diseases may be mediated by overweight/obesity. In men, locomotor problems may be related to smoking. Higher education level may be considered as a protective factor regardless of gender.

Keywords: cardiovascular risk factors, functional capacity, TUG test, seniors

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Authors: Binod Duwadi

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This article examines the language and literacy practices of English Code-mixing in Nepalese Classroom. Situating the study within an ecological framework, a systematic functional linguistic (SFL) approach was used to analyze students writing in two Neplease schools. Data collection included interviews with teachers, classroom observations, instructional materials, and focal students’ writing samples. Data analyses revealed vastly different language ecologies between the schools owing to sharp socioeconomic stratification, the structural organization of schools, and the pervasiveness of standard language ideology, with stigmatizes English code mixing (ECM) and privileges Standard English in schools. Functional analysis of students’ writing showed that the nature of the writing tasks at the schools created different affordances for exploiting lexicogrammatically choices for meaning making-enhancing them in the case of one school but severely restricting them in the case of another- perpetuating the academic disadvantage for code mixing speakers. Recommendations for structural and attitudinal changes through teacher training and implementation of approaches that engage students’ bidialectal competence for learning are made as important first steps towards addressing educational inequities in Nepalese schools.

Keywords: code-mixing, ecological perspective, systematic functional approach, language and identity

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Authors: Adilah Abdul Ghapor, Yong Zulina Zubairi, A. H. M. R. Imon

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Missing value problem is common in statistics and has been of interest for years. This article considers two modern techniques in handling missing data for linear functional relationship model (LFRM) namely the Expectation-Maximization (EM) algorithm and Expectation-Maximization with Bootstrapping (EMB) algorithm using three performance indicators; namely the mean absolute error (MAE), root mean square error (RMSE) and estimated biased (EB). In this study, we applied the methods of imputing missing values in two types of LFRM namely the full model of LFRM and in LFRM when the slope is estimated using a nonparametric method. Results of the simulation study suggest that EMB algorithm performs much better than EM algorithm in both models. We also illustrate the applicability of the approach in a real data set.

Keywords: expectation-maximization, expectation-maximization with bootstrapping, linear functional relationship model, performance indicators

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Authors: Timothy William Lawrence

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The goal of this paper is to research and categorize the four basic verb types found in the Spanish descriptive grammar book Método de los Relojes using verb clauses as representation as found in M.A.K. Halliday's Systemic-Functional Grammar with the purpose of establishing theoretical along with syntactical parallels and deviations between English and Spanish. Results confirm theoretical correlations exist therefore leading to an analysis of English grammar syntax resulting in delineating commonalities and differences from Spanish. Corpora searches were carried out on different patterns of syntactical structures confirming divergences in verb syntax, making it possible to establish parameters to adapt English verbs to the criteria of the four basic Método de los Relojes verb types.

Keywords: corpus studies, Método de los Relojes, structural-functional grammar, verb syntax

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Authors: M. Volpini, D. Alves, A. Horta, M. Borges, P. Reis

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The gait pattern in people that present motor limitations foment the demand for auxiliary locomotion devices. These artifacts for movement assistance vary according to its shape, size and functional features, following the clinical applications desired. Among the ortheses of lower limbs, the ankle-foot orthesis aims to improve the ability to walk in people with different neuromuscular limitations, although they do not always answer patients' expectations for their aesthetic and functional characteristics. The purpose of this study is to explore the possibility of using new design in additive manufacturer to reproduce the shape and functional features of a ankle-foot orthesis in an efficient and modern way. Therefore, this work presents a study about the performance of the mechanical forces through the analysis of finite elements in an ankle-foot orthesis. It will be demonstrated a study of distribution of the stress on the orthopedic device in orthostatism and during the movement in the course of patient's walk.

Keywords: additive manufacture, new designs, orthoses, finite elements

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Authors: Saleh Elawgali

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In order to present the effect of the dynamic eccentricity on the stator currents of squirrel cage induction machines, the current spectrums of a 550 kW induction motor was calculated for the cases of full symmetry and dynamic eccentricity. The calculations presented in this paper are based on the Poly-Harmonic Model accounting for static and dynamic eccentricity, stator and rotor slotting, parallel branches as well as cage asymmetry. The calculations were followed by Fourier analysis of the stator currents in steady state operation. The paper presents the stator current spectrums for full symmetry and dynamic eccentricity cases, and demonstrates the harmonics present in each case. The effect of dynamic eccentricity is demonstrating via comparing the current spectrums related to dynamic eccentricity cases with the full symmetry one.

Keywords: current spectrum, dynamic eccentricity, harmonics, Induction machine, slot harmonic zone.

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Authors: Maryam Vaezi

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In this study, the Functional Theory of Political Campaign Discourse has been applied in order to investigate the 2016 Clinton-Trump presidential debates. All three kinds of utterances (acclaims, attacks, and defenses) were produced by the candidates supporting the usefulness of the Functional Theory of Political Campaign Discourse for the analysis of the presidential debates as a type of political discourse. Attacks comprised 45% of the candidates’ utterances, followed by acclaims at 33%; defenses were the least common function at 22%. The candidate from the Democratic Party, Hillary Clinton, acclaimed more, whereas the Republican Party presidential candidate, Donald Trump, attacked more. Simple denial was the most common form of defense used by the candidates. Both candidates directed more of their utterances to policy (past deeds, future plans, and general goals) than character (personal qualities, leadership abilities, and ideals). Analyzing debates in terms of the functions performed by the candidates to increase their desirability and chance of winning the election, can lead to a better understanding of these significant political events as well as other forms of political discourse.

Keywords: acclaim, attack, defend, character, Democratic Party, Donald Trump, Hillary Clinton, policy, presidential debates, Republican Party

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Authors: Kamal Haider

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Numerical simulations over landing gear of simplified and partially-dressed configurations with closed cavity have been performed to compute aerodynamically and aeroacoustics parameters using commercial engineering software. The objective of numerical computations is two folds. Firstly, to validate experimental data of newly built nose landing gear and secondly perform high-fidelity calculations using CFD/FW-H hybrid approach, as future engineering challenges need more advanced aircraft configurations such as performance noise and efficiency. Both geometries are used for multi-block structured, and unstructured/hybrid meshed to develop some understanding of physics in terms of aerodynamics and aeroacoustics. Detached Eddy Simulation (DES) approach is employed to compute surface pressure. Also far-field noise calculations have been generated by Ffowcs-William and Hawking solver. Both results of aerodynamics and aeroacoustics are compared with experimental data.

Keywords: landing gear, computational aeroacoustics, computational aerodynamics, detached eddy simulation

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Authors: Paul W. Murray

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This research explores the relationship between leadership style and continuous improvement (CI) teams. CI teams have several features that are not always found in other types of teams, including multi-functional members, short time period for performance, positive and actionable results, and exposure to senior leadership. There is not only one best style of leadership for these teams. Instead, it is important to select the best leadership style for the situation. The leader must have the flexibility to change styles and the skill to use the chosen style effectively in order to ensure the team’s success.

Keywords: leadership style, lean manufacturing, teams, cross-functional

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Authors: Fitim Sadiku, Mjellma Rexhepi, Kreshnik Grezda, Jonijana Sadiku Tigani, Merita Qorolli, Blerta Rexhepi-Kelmendi, Zelie Sadiku, Laura Cakolli

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Background: According to the European Alliance of Associations for Rheumatology (EULAR), biologics should be considered alongside traditional treatments in Ankylosing Spondylitis (AS) patients with persistently high disease activity that directly affects functional capacity. Unfortunately, Kosovo’s health system only offers continuous treatment with etanercept (ETN), and most of the patients with AS are referred to be treated with this biological substance. Objectives: This study aims to explore the relationship between comorbidity, disease activity, and functional capacity in AS patients undergoing ETN treatment in Kosovo. Methods: In this cross-sectional study, we included patients diagnosed with AS who were being treated with ETN 50mg per week for at least 6 months at the Rheumatology Clinic of the University Clinical Center of Kosovo. Patients under 18, pregnant women, and patients with spinal fractures were excluded. This study was approved by the Ethics Committee of the Faculty of Medicine, University of Prishtina and a consent form was signed by patients for participating in the study. We collected data (September-December 2023) about socio-demographics and disease history. Moreover, the presence of comorbidities was measured by the Comorbidity Charlson Index; the disease activity was measured by the Ankylosing Spondylitis Disease Activity Score (ASDAS), and the functional capacity was measured by the Bath Ankylosing Spondylitis Functional Index (BASFI). Results: A total of 31 out of the 39 patients with AS receiving etanercept were included aged 18 to above 65 years (M= 40 years, SD= 14.39), and 87% were male. Diagnose delay was, on average, 7 years from the first symptoms (min-max= 0-24), while the disease duration on average was 7.5 years (min-max= 1- 50). Treatment duration with etanercept was from 0.5 to 6 years. The results indicate a significant positive correlation between comorbidity and BASFI (r= .615, p= .01) and disease activity. Additionally, a significant positive correlation exists between disease activity and BASFI (r= .507, p= .004). Regression analysis highlights the significance of both comorbidity and disease activity as predictors of patients’ functional capacity F (1, 29) = 10.047, p= .05 and F(1, 29) = 17.678, p= .01. No notable gender differences were observed. The study found no significant variations in comorbidity, disease activity, and functional capacity concerning the duration of ETN treatment. Conclusion: We found that in Kosovo, it takes at least 7 years for individuals to be diagnosed with AS from the first-time symptoms are experienced. This study showed that there is a positive correlation between comorbidity and functional capacity, disease activity and functional capacity in patients with AS undergoing etanercept treatment. Furthermore, results showed that comorbidity and disease activity are predictors of the functional status of the patients with AS receiving ETN. Gender and treatment duration with etanercept did not show any significant variations in these patients.

Keywords: ankylosing spondilitis, etanercept, physical wellbeing, comorbidities

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Authors: Piotr Dukalski, Bartlomiej Bedkowski, Tomasz Jarek, Tomasz Wolnik

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The article is concerned with the design of an electric in wheel hub motor installed in an electric car with two-wheel drive. It presents the construction of the motor on the 3D cross-section model. Work simulation of the motor (applicated to Fiat Panda car) and selected driving parameters such as driving on the road with a slope of 20%, driving at maximum speed, maximum acceleration of the car from 0 to 100 km/h are considered by the authors in the article. The demand for the drive power taking into account the resistance to movement was determined for selected driving conditions. The parameters of the motor operation and the power losses in its individual elements, calculated using the FEM 2D method, are presented for the selected car driving parameters. The calculated power losses are used in 3D models for thermal calculations using the CFD method. Detailed construction of thermal models with materials data, boundary conditions and losses calculated using the FEM 2D method are presented in the article. The article presents and describes calculated temperature distributions in individual motor components such as winding, permanent magnets, magnetic core, body, cooling system components. Generated losses in individual motor components and their impact on the limitation of its operating parameters are described by authors. Attention is paid to the losses generated in permanent magnets, which are a source of heat as the removal of which from inside the motor is difficult. Presented results of calculations show how individual motor power losses, generated in different load conditions while driving, affect its thermal state.

Keywords: electric car, electric drive, electric motor, thermal calculations, wheel hub motor

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Authors: Alok Raghav, Jamal Ahmad

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Background: Serum albumin glycation and advanced glycation end products (AGE) formation correlates in diabetes and its associated complications. Extensive modified human serum albumin is used to study the biochemical, electrochemical and functional properties in hyperglycemic environment with relevance to diabetes. We evaluate Spectroscopic, side chain modifications, amino acid analysis, biochemical and functional group properties in four glucose modified samples. Methods: A series four human serum albumin samples modified with glucose was characterized in terms of amino acid analysis, spectroscopic properties and side chain modifications. The diagnostic technique employed incorporates UV Spectroscopy, Fluorescence Spectroscopy, biochemical assays for side chain modifications, amino acid estimations. Conclusion: Glucose modified human serum albumin confers AGE formation causes biochemical and functional property that depend on the reactivity of glucose and its concentration used for in-vitro glycation. A biochemical and functional characterization of modified albumin in-vitro produced AGE product that will be useful to interpret the complications and pathophysiological significance in diabetes.

Keywords: glycation, diabetes, human serum albumin, biochemical and electrochemical characterization

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Authors: Mohammad Sadeghian, Mohsen Sadeghian

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In this paper, planning catamaran and mono-hull vessels resistance and trim in calm waters were considered. Hydrodynamic analysis of fast mono-hull planning vessel was also investigated. For hull form geometry optimization, numerical methods of different parameters were used for this type of vessels. Hull material was selected as carbon fiber composite. Exact architectural aspects were specified and stability calculations were performed, as well. Hydrodynamic calculations to extract the resistance force using semi-analytical methods and numerical modeling were carried out. Free surface numerical analysis of vessel in designed draft using finite volume method and double phase were evaluated and verified by experimental tests.

Keywords: fast vessel, hydrostatic and hydrodynamic optimization, free surface flow, computational fluid dynamics

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Authors: Efstratios Karavasilis, Foteini Christidi, Georgios Velonakis, Agapi Plousi, Kalliopi Platoni, Nikolaos Kelekis, Ioannis Evdokimidis, Efstathios Efstathopoulos

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Introduction: Advanced structural and functional neuroimaging techniques contribute to the study of anatomical and functional brain connectivity and its role in the pathophysiology and symptoms’ heterogeneity in several neurodegenerative disorders, including multiple sclerosis (MS). Aim: In the present study, we applied multiparametric neuroimaging techniques to investigate the structural and functional cortico-cerebellar changes in MS patients. Material: We included 51 MS patients (28 with clinically isolated syndrome [CIS], 31 with relapsing-remitting MS [RRMS]) and 51 age- and gender-matched healthy controls (HC) who underwent MRI in a 3.0T MRI scanner. Methodology: The acquisition protocol included high-resolution 3D T1 weighted, diffusion-weighted imaging and echo planar imaging sequences for the analysis of volumetric, tractography and functional resting state data, respectively. We performed between-group comparisons (CIS, RRMS, HC) using CAT12 and CONN16 MATLAB toolboxes for the analysis of volumetric (cerebellar gray matter density) and functional (cortico-cerebellar resting-state functional connectivity) data, respectively. Brainance suite was used for the analysis of tractography data (cortico-cerebellar white matter integrity; fractional anisotropy [FA]; axial and radial diffusivity [AD; RD]) to reconstruct the cerebellum tracts. Results: Patients with CIS did not show significant gray matter (GM) density differences compared with HC. However, they showed decreased FA and increased diffusivity measures in cortico-cerebellar tracts, and increased cortico-cerebellar functional connectivity. Patients with RRMS showed decreased GM density in cerebellar regions, decreased FA and increased diffusivity measures in cortico-cerebellar WM tracts, as well as a pattern of increased and mostly decreased functional cortico-cerebellar connectivity compared to HC. The comparison between CIS and RRMS patients revealed significant GM density difference, reduced FA and increased diffusivity measures in WM cortico-cerebellar tracts and increased/decreased functional connectivity. The identification of decreased WM integrity and increased functional cortico-cerebellar connectivity without GM changes in CIS and the pattern of decreased GM density decreased WM integrity and mostly decreased functional connectivity in RRMS patients emphasizes the role of compensatory mechanisms in early disease stages and the disintegration of structural and functional networks with disease progression. Conclusions: In conclusion, our study highlights the added value of multimodal neuroimaging techniques for the in vivo investigation of cortico-cerebellar brain changes in neurodegenerative disorders. An extension and future opportunity to leverage multimodal neuroimaging data inevitably remain the integration of such data in the recently-applied mathematical approaches of machine learning algorithms to more accurately classify and predict patients’ disease course.

Keywords: advanced neuroimaging techniques, cerebellum, MRI, multiple sclerosis

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Authors: B. Ghebouli, M. A. Ghebouli, H. Choutri, M. Fatmi, L. Louail

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The structural, elastic, electronic and magnetic properties of the diluted magnetic semiconductors MnxCa1-xS in the rock-salt phase have been investigated using first-principles calculations. Features such as lattice constant, bulk modulus, elastic constants, spin-polarized band structure, total and local densities of states have been computed. We predict the values of the exchange constants and the band edge spin splitting of the valence and conduction bands. The hybridization between S-3p and Mn-3d produces small local magnetic moment on the nonmagnetic Ca and S sites. The ferromagnetism is induced due to the exchange splitting of S-3p and Mn-3d hybridized bands. The total magnetic moment per Mn of MnxCa1-xS is 4.4µB and is independent of the Mn concentration. The unfilled Mn -3d levels reduce the local magnetic moment of Mn from its free space charge value of 5µB to 4.4µB due to 3p–3d hybridization.

Keywords: semiconductors, Ab initio calculations, band-structure, magnetic properties

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Authors: Nisrine Benzbiria, Abderrahmane Thoume, Mustapha Zertoubi

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The goal of this research is to investigate the corrosion inhibition potential of functionalized graphene oxide (GO) with oxime derivative on AA2024-T3 surface in synthetic seawater. The utilization of functionalized graphene oxide is creating a category of corrosion inhibitors known as organically modified nanomaterials. In our work, the functionalization of GO by chalcone oxime enables graphene oxide to have enhanced water solubility and a good corrosion mitigation capacity. Fourier-transform infrared (FT-IR) spectroscopy was utilized to evaluate the main functional groups of the inhibitor. Electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization curves (PDP) showed that the inhibitor acts as a mixed-type inhibitor. The inhibitory efficiency (IE) improved as the concentration increased to a value of 96% after one hour of exposure to a medium containing 60 mg/L ppm of the inhibitor. According to thermodynamic calculations, the adsorption of the inhibitor on the AA2024-T3 surface in 3% NaCl followed the Langmuir isotherm. The formation of a barrier layer was further confirmed by surface analysis. The protective film prevented the alloy dissolution and limited the accessibility of attacking ions, as evinced by solution analysis techniques.

Keywords: AA2024-T3, NaCl, electrochemical methods, FT-IR, SEM/AFM, DFT, MC simulation

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Authors: Mohammad Ali Badri, Pouya Molana, Amin Rezvanpour

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In this paper, planning catamaran and mono-hull vessels resistance and trim in calm waters were considered. Hydrodynamic analysis of fast mono-hull planning vessel was also investigated. In order to hull form geometry optimization, numerical methods of different parameters were used for this type of vessels. Hull material was selected in carbon fiber composite. Exact architectural aspects were specified and stability calculations were performed as well. Hydrodynamic calculations to extract the resistance force using semi-analytical methods and numerical modeling were carried out. Free surface numerical analysis of vessel in designed draft using finite volume method and double phase were evaluated and verified by experimental tests.

Keywords: fast vessel, hydrostatic and hydrodynamic optimization, free surface flow, computational fluid dynamics

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Authors: Renu Tomar, Hitendra K. Malik, Raj P. Dahiya

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Similar to the sound waves in air, plasmas support the propagation of ion waves, which evolve into the solitary structures when the effect of non linearity and dispersion are balanced. The ion acoustic solitary waves have been investigated in details in homogeneous plasmas, inhomogeneous plasmas, and magnetized plasmas. The ion acoustic solitary waves are also found to reflect from a density gradient or boundary present in the plasma after propagating. Another interesting feature of the solitary waves is their collision. In the present work, we carry out analytical calculations for the head-on collision of solitary waves in a magnetized plasma which has dust grains in addition to the ions and electrons. For this, we employ Poincar´e-Lighthill-Kuo (PLK) method. To lowest nonlinear order, the problem of colliding solitary waves leads to KdV (modified KdV) equations and also yields the phase shifts that occur in the interaction. These calculations are accomplished for the uniform and nonuniform plasmas, and the results on the soliton properties are discussed in detail.

Keywords: inhomogeneous magnetized plasma, dust charging, soliton collisions, magnetized plasma

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Authors: Josip Karuc, Marjeta Mišigoj-Duraković, Goran Marković, Vedran Hadžić, Michael J. Duncan, Hrvoje Podnar, Maroje Sorić

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As a part of the CRO-PALS longitudinal study, this investigation aimed to examine the association between different levels of physical activity (PA) and movement quality in 16-years old school children. The total number of participants in this research was 725. Movement quality was assessed via the Functional Movement Screen (FMSTM), and the PA level was estimated using the School Health Action, Planning, and Evaluation System (SHAPES) questionnaire. In addition, body fat and socioeconomic status (SES) were assessed. In order to investigate the association between total FMS score and different levels of PA, multilevel modeling was employed for boys (n=359) and girls (n=366) separately. All models were adjusted for age, body fat, and SES. Among boys, MVPA, MPA, and VPA were not significant predictors of the total FMS score (β=0.000, p=0.78; β=-0.002, p=0.455; β=0.004, p=0.158, respectively). On the contrary, among girls, VPA and MVPA showed significant effects on the total FMS score (β=0.011, p=0.001, β=0.005, p=0.006, respectively). The findings of this research provide evidence that the intensity of PA is a minor but relevant factor in describing the association between PA and movement quality in adolescent girls but not in boys. This means that the PA level does not guarantee optimal functional movement patterns. Therefore, practicing functional movement patterns in an isolated manner and at moderate to vigorous intensity could be beneficial in order to reduce the risk of injury incidence and potential orthopedic abnormalities in later life. This work was supported by the Croatian Science Foundation, grant no: IP-2016-06-9926 and grant no: DOK-2018-01-2328.

Keywords: functional movement screen, fundamental movement patterns, movement quality, pediatric

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Authors: Ankita Jadon, Sidi Souvi, Nathalie Girault, Denis Petitprez

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Safety requirements for Generation IV nuclear reactor designs, especially the new generation sodium-cooled fast reactors (SFR) require a risk-informed approach to model severe accidents (SA) and their consequences in case of outside release. In SFRs, aerosols are produced during a core disruptive accident when primary system sodium is ejected into the containment and burn in contact with the air; producing sodium aerosols. One of the key aspects of safety evaluation is the in-containment sodium aerosol behavior and their interaction with fission products. The study of the effects of sodium fires is essential for safety evaluation as the fire can both thermally damage the containment vessel and cause an overpressurization risk. Besides, during the fire, airborne fission product first dissolved in the primary sodium can be aerosolized or, as it can be the case for fission products, released under the gaseous form. The objective of this work is to study the interactions between sodium aerosols and fission products (Iodine, toxic and volatile, being the primary concern). Sodium fires resulting from an SA would produce aerosols consisting of sodium peroxides, hydroxides, carbonates, and bicarbonates. In addition to being toxic (in oxide form), this aerosol will then become radioactive. If such aerosols are leaked into the environment, they can pose a danger to the ecosystem. Depending on the chemical affinity of these chemical forms with fission products, the radiological consequences of an SA leading to containment leak tightness loss will also be affected. This work is split into two phases. Firstly, a method to theoretically understand the kinetics and thermodynamics of the heterogeneous reaction between sodium aerosols and fission products: I2 and HI are proposed. Ab-initio, density functional theory (DFT) calculations using Vienna ab-initio simulation package are carried out to develop an understanding of the surfaces of sodium carbonate (Na2CO3) aerosols and hence provide insight on its affinity towards iodine species. A comprehensive study of I2 and HI adsorption, as well as bicarbonate formation on the calculated lowest energy surface of Na2CO3, was performed which provided adsorption energies and description of the optimized configuration of adsorbate on the stable surface. Secondly, the heterogeneous reaction between (I2)g and Na2CO3 aerosols were investigated experimentally. To study this, (I2)g was generated by heating a permeation tube containing solid I2, and, passing it through a reaction chamber containing Na2CO3 aerosol deposit. The concentration of iodine was then measured at the exit of the reaction chamber. Preliminary observations indicate that there is an effective uptake of (I2)g on Na2CO3 surface, as suggested by our theoretical chemistry calculations. This work is the first step in addressing the gaps in knowledge of in-containment and atmospheric source term which are essential aspects of safety evaluation of SFR SA. In particular, this study is aimed to determine and characterize the radiological and chemical source term. These results will then provide useful insights for the developments of new models to be implemented in integrated computer simulation tool to analyze and evaluate SFR safety designs.

Keywords: iodine adsorption, sodium aerosols, sodium cooled reactor, DFT calculations, sodium carbonate

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Authors: P. Aarumugam, N. Krishnamoorthy, K. Gunasekaran

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The mosquitoes with loss of minimum three legs especially the hind legs have the negative impact on the survival hood of mosquitoes. Three days old unfed adult female laboratory strain was selected in each generation against sublethal dosages (0.004%, 0.005%, 0.007% and 0.01%) of deltamethrin upto 40 generations. Impregnated papers with acetone were used for control. Every fourth generation, survived mosquitoes were observed for functional mortality. Hind legs lost were significantly (P< 0.05) higher in treated than the controls up to generation 24, thereafter no significant lost. In contrary, no significant forelegs lost among exposed mosquitoes. Middle legs lost were also not significant in the exposed mosquitoes except first generation (F1). The field strain (Chennai) did not show any significant loss of legs (fore or mid or hind) compared to the control. The selection pressure on mosquito population influences strong natural selection to develop various adaptive mechanisms.

Keywords: Anopheles stephensi, deltamethrin, functional mortality, synthetic pyrethroids

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Authors: Dicle Aydın, Süheyla Büyükşahin Sıramkaya

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Conservation concept gained importance especially in 19th century, it found value with the change and developments lived globally. Basic values in the essence of the concept are important in the continuity of historical and cultural fabrics which have character special to them. Reuse of settlements and spaces carrying historical and cultural values in the frame of socio-cultural and socio-economic conditions is related with functional value. Functional dimension of reuse signifies interrogation of the usage potential of the building with a different aim other than its determined aim. If a building carrying historical and cultural values cannot be used with its own function because of environmental, economical, structural and functional reasons, it is advantageous to maintain its reuse from the point of environmental ecology. By giving a new function both a requirement of the society is fulfilled and a culture entity is conserved because of its functional value. In this study, functional dimension of reuse is exemplified in Antalya Kaleiçi where has a special location and importance with its natural, cultural and historical heritage characteristics. Antayla Kaleiçi settlement preserves its liveliness as a touristic urban fabric with its almost fifty thousand years of past, traditional urban form, civil architectural examples of 18th–19th century reflecting the life style of the region and monumental buildings. The civil architectural examples in the fabric have a special character formed according to Mediterranean climate with their outer sofa (open or closed), one, two or three storey, courtyards and oriels. In the study reuse of five civil architectural examples as boutique hotel by forming a whole with their environmental arrangements is investigated, it is analyzed how the spatial requirements of a boutique hotel are fulfilled in traditional dwellings. Usage of a cultural entity as a boutique hotel is evaluated under the headlines of i.functional requirement, ii.satisfactoriness of spatial dimensions, iii.functional organization. There are closed and open restaurant, kitchen, pub, lobby, administrative offices in the hotel with 70 bed capacity and 28 rooms in total. There are expansions to urban areas on second and third floors by the means of oriels in the hotel surrounded by narrow streets in three directions. This boutique hotel, formed by unique five different dwellings having similar plan scheme in traditional fabric, is different with its structure opened to outside and connected to each other by the means of courtyards, and its outside spaces which gained mobility because of the elevation differences in courtyards.

Keywords: reuse, adaptive reuse, functional dimension of reuse, traditional dwellings

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Authors: Dairo Jose Hernandez Paez

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The quantum theory of atoms in molecules (QTAIM) allows us to obtain topological information on electronic density in quantum mechanical systems. The QTAIM starts by considering the electron density as a continuous mathematical object. On the other hand, the discretization of electron density is also a mathematical object, which, from discrete mathematics, would allow a new approach to its topological study. From this point of view, it is necessary to develop a series of steps that provide the theoretical support that guarantees its application. Some of the steps that we consider most important are mentioned below: (1) obtain good representations of the electron density through computational calculations, (2) design a methodology for the discretization of electron density, and construct the simplicial complex. (3) Make an analysis of the discrete vector field associating the simplicial complex. (4) Finally, in this research, we propose to use the discrete Morse theory as a mathematical tool to carry out studies of electron density topology.

Keywords: discrete mathematics, Discrete Morse theory, electronic density, computational calculations

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Authors: M. Madigoe, R. Modiba

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High alloyed beta (β) phase-stabilized titanium alloys are known to have a low elastic modulus comparable to that of the human bone (≈30 GPa). The β phase in titanium alloys exhibits an elastic Young’s modulus of about 60-80 GPa, which is nearly half that of α-phase (100-120 GPa). In this work, a theoretical investigation of structural stability and thermodynamic stability, as well as the elastic properties of a quaternary Ti-Nb-Ta-Zr alloy, will be presented with an attempt to lower Young’s modulus. The structural stability and elastic properties of the alloy were evaluated using the first-principles approach within the density functional theory (DFT) framework implemented in the CASTEP code. The elastic properties include bulk modulus B, elastic Young’s modulus E, shear modulus cʹ and Poisson’s ratio v. Thermodynamic stability, as well as the fraction of β phase in the alloy, was evaluated using the Thermo-Calc software package. Thermodynamic properties such as Gibbs free energy (Δ?⁰?) and enthalpy of formation will be presented in addition to phase proportion diagrams. The stoichiometric compositions of the alloy is Ti-Nbx-Ta5-Zr5 (x = 5, 10, 20, 30, 40 at.%). An optimum alloy composition must satisfy the Born stability criteria and also possess low elastic Young’s modulus. In addition, the alloy must be thermodynamically stable, i.e., Δ?⁰? < 0.

Keywords: elastic modulus, phase proportion diagram, thermo-calc, titanium alloys

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Authors: Ruchi, A. M. Acu, Purshottam N. Agrawal

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The purpose of this paper to introduce the Durrmeyer type modification of q-generalized-Bernstein operators which include the Bernstein polynomials in the particular α = 0. We investigate the rate of convergence by means of the Lipschitz class and the Peetre’s K-functional. Also, we define the bivariate case of Durrmeyer type modification of q-generalized-Bernstein operators and study the degree of approximation with the aid of the partial modulus of continuity and the Peetre’s K-functional. Finally, we introduce the GBS (Generalized Boolean Sum) of the Durrmeyer type modification of q- generalized-Bernstein operators and investigate the approximation of the Bögel continuous and Bögel differentiable functions with the aid of the Lipschitz class and the mixed modulus of smoothness.

Keywords: Bögel continuous, Bögel differentiable, generalized Boolean sum, Peetre’s K-functional, Lipschitz class, mixed modulus of smoothness

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Authors: Hadi Shamoradifar, Behzad Teimuri, Parviz Parvaresh, Saeed Mohammadi

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One of the experimental facilities of the heavy water research reactor is the central test loop (C.T.L). It is located along the central axial line of the vessel, and therefore will highly affect the neutronic parameters of the reactor, so from the neutronics point of view, C.T.L is the most important facility. It is mainly designed for fuel testing, thought other applications such as radioisotope production and neutron activation, can be imagine for it. All of the simulations were performed by MCNPX2.6. As a first step towards C.T.L analysis, the effect of D2O-filled, H2O-filled, and He-filled C.T.L on the effective multiplication factor (Keff.), have been evaluated. According to results, H2O-filled C.T.L has a higher thermal neutron, while He-filled C.T.L includes more resonance neutrons. In the next step thermal and total axial neutron fluxes, were calculated and used as the comparison parameters. The core without C.T.L (C.T.L replaced by heavy water) is selected as the reference case, and the effect of all other cases is calculated according to that.

Keywords: heavy water reactor, neutronic calculations, central test loop, neutron activation

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Authors: Ahmed H. Amer, A. Amar, Sh. Hamada, I. I. Bondouk, F. A. El-Hussiny

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Elastic scattering of α-particles from 9Be and 11B nuclei at different alpha energies have been analyzed. Optical model parameters (OMPs) of α-particles elastic scattering by these nuclei at different energies have been obtained. In the present calculations, the real part of the optical potential are derived by folding of nucleon-nucleon (NN) interaction into nuclear matter density distribution of the projectile and target nuclei using computer code FRESCO. A density-dependent version of the M3Y interaction (CDM3Y6), which is based on the G-matrix elements of the Paris NN potential, has been used. Volumetric integrals of the real and imaginary potential depth (JR, JW) have been calculated and found to be energy dependent. Good agreement between the experimental data and the theoretical predictions in the whole angular range. In double folding (DF) calculations, the obtained normalization coefficient Nr is in the range 0.70–1.32.

Keywords: elastic scattering, optical model, double folding model, density distribution

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Authors: Amit Kumar, Archana Gupta, Poonam Tandon, E. D. D’Silva

Abstract:

Nonlinear optical (NLO) materials are the key materials for the fast processing of information and optical data storage applications. In the last decade, materials showing nonlinear optical properties have been the object of increasing attention by both experimental and computational points of view. Chalcones are one of the most important classes of cross conjugated NLO chromophores that are reported to exhibit good SHG efficiency, ultra fast optical nonlinearities and are easily crystallizable. The basic structure of chalcones is based on the π-conjugated system in which two aromatic rings are connected by a three-carbon α, β-unsaturated carbonyl system. Due to the overlap of π orbitals, delocalization of electronic charge distribution leads to a high mobility of the electron density. On a molecular scale, the extent of charge transfer across the NLO chromophore determines the level of SHG output. Hence, the functionalization of both ends of the π-bond system with appropriate electron donor and acceptor groups can enhance the asymmetric electronic distribution in either or both ground and excited states, leading to an increased optical nonlinearity. In this research, the experimental and theoretical study on the structure and vibrations of (2E)-3-[4-(methylsulfanyl) phenyl]-1-(3-bromophenyl) prop-2-en-1-one (3Br4MSP) is presented. The FT-IR and FT-Raman spectra of the NLO material in the solid phase have been recorded. Density functional theory (DFT) calculations at B3LYP with 6-311++G(d,p) basis set were carried out to study the equilibrium geometry, vibrational wavenumbers, infrared absorbance and Raman scattering activities. The interpretation of vibrational features (normal mode assignments, for instance) has an invaluable aid from DFT calculations that provide a quantum-mechanical description of the electronic energies and forces involved. Perturbation theory allows one to obtain the vibrational normal modes by estimating the derivatives of the Kohn−Sham energy with respect to atomic displacements. The molecular hyperpolarizability β plays a chief role in the NLO properties, and a systematical study on β has been carried out. Furthermore, the first order hyperpolarizability (β) and the related properties such as dipole moment (μ) and polarizability (α) of the title molecule are evaluated by Finite Field (FF) approach. The electronic α and β of the studied molecule are 41.907×10-24 and 79.035×10-24 e.s.u. respectively, indicating that 3Br4MSP can be used as a good nonlinear optical material.

Keywords: DFT, MEP, NLO, vibrational spectra

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Authors: Debesh R. Roy

Abstract:

The fundamental issue in understanding the origin and growth mechanism of nanomaterials, from a fundamental unit is a big challenging problem to the scientists. Recently, an immense attention is generated to the researchers for prediction of exceptionally stable atomic cluster units as the building units for future smart materials. The present study is a systematic investigation on the stability and electronic properties of a series of bimetallic (semiconductor-alkaline earth) clusters, viz., BxMg3 (x=1-5) is performed, in search for exceptional and/ or unusual stable motifs. A very popular hybrid exchange-correlation functional, B3LYP as proposed by A. D. Becke along with a higher basis set, viz., 6-31+G[d,p] is employed for this purpose under the density functional formalism. The magic stability among the concerned clusters is explained using the jellium model. It is evident from the present study that the magic stability of B4Mg3 cluster arises due to the jellium shell closure.

Keywords: atomic clusters, density functional theory, jellium model, magic clusters, smart nanomaterials

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