Search results for: density function theory

Authors: B. K. Kanungo, Monika Thakur, Minati Baral

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8-hydroxyquinoline, (8HQ), experiences a renaissance due to its utility as a building block in metallosupramolecular chemistry and its versatile use of its derivatives in various fields of analytical chemistry, materials science, and pharmaceutics. It forms stable complexes with a variety of metal ions. Assembly of more than one such unit to form a polydentate chelator enhances its coordinating ability and the related properties due to the chelate effect resulting in high stability constant. Keeping in view the above, a nonadentate chelator N-[3,5-bis(8-hydroxyquinoline-2-amido)cyclohexyl]-8-hydroxyquinoline-2-carboxamide, (TACH2OX), containing a central cis,cis-1,3,5-triaminocyclohexane appended to three 8-hydroxyquinoline at 2-position through amide linkage is developed, and its solution thermodynamics, photophysical and Density Functional Theory (DFT) studies were undertaken. The synthesis of TACH2OX was carried out by condensation of cis,cis-1,3,5-triaminocyclohexane, (TACH) with 8‐hydroxyquinoline‐2‐carboxylic acid. The brown colored solid has been fully characterized through melting point, infrared, nuclear magnetic resonance, electrospray ionization mass and electronic spectroscopy. In solution, TACH2OX forms protonated complexes below pH 3.4, which consecutively deprotonates to generate trinegative ion with the rise of pH. Nine protonation constants for the ligand were obtained that ranges between 2.26 to 7.28. The interaction of the chelator with two trivalent metal ion Fe3+ and Al3+ were studied in aqueous solution at 298 K. The metal-ligand formation constants (ML) obtained by potentiometric and spectrophotometric method agree with each other. The protonated and hydrolyzed species were also detected in the system. The in-silico studies of the ligand, as well as the complexes including their protonated and deprotonated species assessed by density functional theory technique, gave an accurate correlation with each observed properties such as the protonation constants, stability constants, infra-red, nmr, electronic absorption and emission spectral bands. The nature of electronic and emission spectral bands in terms of number and type were ascertained from time-dependent density functional theory study and the natural transition orbitals (NTO). The global reactivity indices parameters were used for comparison of the reactivity of the ligand and the complex molecules. The natural bonding orbital (NBO) analysis could successfully describe the structure and bonding of the metal-ligand complexes specifying the percentage of contribution in atomic orbitals in the creation of molecular orbitals. The obtained high value of metal-ligand formation constants indicates that the newly synthesized chelator is a very powerful synthetic chelator. The minimum energy molecular modeling structure of the ligand suggests that the ligand, TACH2OX, in a tripodal fashion firmly coordinates to the metal ion as hexa-coordinated chelate displaying distorted octahedral geometry by binding through three sets of N, O- donor atoms, present in each pendant arm of the central tris-cyclohexaneamine tripod.

Keywords: complexes, DFT, formation constant, TACH2OX

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Authors: Debanjan Dey, Tamal Banerjee, Kaustubha Mohanty

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Global scalar properties are calculated based on higher occupied molecular orbital (HOMO) and lower unoccupied molecular orbital (LUMO) energy to study the interaction between ionic liquids with Bituminous and Anthracite coal using density function theory (DFT) method. B3LYP/6-31G* calculation predicts HOMO-LUMO energy gap, electronegativity, global hardness, global softness, chemical potential and global softness for individual compounds with their clusters. HOMO-LUMO interaction, electron delocalization, electron donating and accepting is the main source of attraction between individual compounds with their complexes. Cation used in this study: 1-butyl-1-methylpyrrolidinium [BMPYR], 1-methyl -3-propylimmidazolium [MPIM], Tributylmethylammonium [TMA] and Tributylmethylphosphonium [MTBP] with the combination of anion: bis(trifluromethylsulfonyl)imide [Tf2N], methyl carbonate [CH3CO3], dicyanamide [N(CN)2] and methylsulfate [MESO4]. Basically three-tier approach comprising HOMO/LUMO energy, Scalar quantity and infinite dilution activity coefficient (IDAC) by sigma profile generation with COSMO-RS (Conductor like screening model for real solvent) model was chosen for simultaneous interaction. [BMPYR]CH3CO3] (1-butyl-1-methylpyrrolidinium methyl carbonate) and [MPIM][CH3CO3] (1-methyl -3-propylimmidazolium methyl carbonate ) are the best effective ILs on the basis of HOMO-LUMO band gap for Anthracite and Bituminous coal respectively and the corresponding band gap is 0.10137 hartree for Anthracite coal and 0.12485 hartree for Bituminous coal. Further ionic liquids are screened quantitatively with all the scalar parameters and got the same result based on CH-π interaction which is found for HOMO-LUMO gap. To check our findings IDAC were predicted using quantum chemical based COSMO-RS methodology which gave the same trend as observed our scalar quantity calculation. Thereafter a qualitative measurement is doing by sigma profile analysis which gives complementary behavior between IL and coal that means highly miscible with each other.

Keywords: coal-ionic liquids cluster, COSMO-RS, DFT method, HOMO-LUMO interaction

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Authors: Mohammad A. Masoumi, Mohammad Zare, Soroush Sabouki

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This study investigates the aerodynamic characteristics of supertall buildings to evaluate wind turbine installation at high altitudes. Most recent studies have investigated supertall buildings at a horizontal plane, while a vertical plan could be as important, especially to install wind turbines. A typical square-plan building with a height of 500 m is investigated numerically at horizontal and vertical plans to evaluate wind power generation potentials. The results show good agreement with experimental data and past studies. Then four new geometries are proposed to improvise regions at high altitudes to install wind turbines. Evaluating the simulations shows two regions with high power density, which have the possibility to install wind turbines. Results show that improvised regions to install wind turbines at high altitudes contain significant power density while higher power density is found behind buildings in a far distance. In addition, power density fluctuations behind buildings are investigated, which show decreasing fluctuations by reaching 50 m altitude while altitudes lower than 20 m have the most fluctuations.

Keywords: wind power, supertall building, power density, aerodynamic characteristics, wind turbine mobile, quality assurance, testing, applications

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Authors: D. Sigirli

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The Receiver Operating Characteristic (ROC) curve is a commonly used statistical tool for evaluating the diagnostic performance of screening and diagnostic test with continuous or ordinal scale results which aims to predict the presence or absence probability of a condition, usually a disease. When the test results were measured as numeric values, sensitivity and specificity can be computed across all possible threshold values which discriminate the subjects as diseased and non-diseased. There are infinite numbers of possible decision thresholds along the continuum of the test results. The ROC curve presents the trade-off between sensitivity and the 1-specificity as the threshold changes. The empirical ROC curve which is a non-parametric estimator of the ROC curve is robust and it represents data accurately. However, especially for small sample sizes, it has a problem of variability and as it is a step function there can be different false positive rates for a true positive rate value and vice versa. Besides, the estimated ROC curve being in a jagged form, since the true ROC curve is a smooth curve, it underestimates the true ROC curve. Since the true ROC curve is assumed to be smooth, several smoothing methods have been explored to smooth a ROC curve. These include using kernel estimates, using log-concave densities, to fit parameters for the specified density function to the data with the maximum-likelihood fitting of univariate distributions or to create a probability distribution by fitting the specified distribution to the data nd using smooth versions of the empirical distribution functions. In the present paper, we aimed to propose a smooth ROC curve estimation based on the boundary corrected kernel function and to compare the performances of ROC curve smoothing methods for the diagnostic test results coming from different distributions in different sample sizes. We performed simulation study to compare the performances of different methods for different scenarios with 1000 repetitions. It is seen that the performance of the proposed method was typically better than that of the empirical ROC curve and only slightly worse compared to the binormal model when in fact the underlying samples were generated from the normal distribution.

Keywords: empirical estimator, kernel function, smoothing, receiver operating characteristic curve

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Authors: Michael Naderer, Manuel Hartong, Raad Al-Kinani

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The use of hollow conductors is known in electric generators of large MW scale. The application of motors of small scale between 50 and 200kW is new. The latest results in the practical application and set up of machines show that the power density can be raised significantly and the common problem of derating of the motors is prevented. Furthermore, new design dimensions can be realised as continuous current densities up to 75A/mm² are achievable. This paper shows the results of the application of hollow conductors for a motor design used for automotive traction machines comparing common coolings with hollow conductor cooling.

Keywords: degree of efficiency, electric motor design, hollow conductors, power density

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Authors: Jung-Hoon Han, Jooyoung Kwak

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Distances between cultures, institutions are gaining academic attention once again since the classical debate on the validity of globalization. Despite the incessant efforts to define international segments with various concepts, no significant attempts have been made considering the institutional dimensions. Resource-based theory and institutional theory provides useful insights in assessing market environment and understanding when and how MNEs loose or gain advantages. This study consists of two parts: identifying institutional clusters and predicting the effect of MNEs’ origin on the applicability of competitive advantages. MNEs in one country cluster are expected to use similar management systems.

Keywords: institutional theory, resource-based theory, institutional environment, cultural dimensions, cluster analysis, standardized management

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Authors: Gamze Dogan Birer

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Women’s shelters provide service to women who had been subjected to physical, psychological, economical, and sexual violence. It is proposed that adopting a trauma-informed approach in these shelters would contribute to the ‘woman-defined’ success of the service. This includes reshaping the physical qualities of the shelter, contacts, and interventions that women face during their stay in a way that accepts and addresses their traumatic experiences. It is stated in this paper that the trauma-informed approach has commonalities with the basic psychological needs that are proposed by self-determination theory. Therefore, it is proposed that self-determination theory can be used as a theoretical background for trauma-informed approach

Keywords: self determination theory, trauma informed approach, violence against women, women's shelters

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Authors: Shun Horikoshi, Tohru Kawabe

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This study presents performance analysis results of SMC (Sliding mode control) with changing the chattering functions applied to slip suppression problem of electric vehicles (EVs). In SMC, chattering phenomenon always occurs through high frequency switching of the control inputs. It is undesirable phenomenon and degrade the control performance, since it causes the oscillations of the control inputs. Several studies have been conducted on this problem by introducing some general saturation function. However, study about whether saturation function was really best and the performance analysis when using the other functions, weren’t being done so much. Therefore, in this paper, several candidate functions for SMC are selected and control performance of candidate functions is analyzed. In the analysis, evaluation function based on the trade-off between slip suppression performance and chattering reduction performance is proposed. The analyses are conducted in several numerical simulations of slip suppression problem of EVs. Then, we can see that there is no difference of employed candidate functions in chattering reduction performance. On the other hand, in slip suppression performance, the saturation function is excellent overall. So, we conclude the saturation function is most suitable for slip suppression sliding mode control.

Keywords: sliding mode control, chattering function, electric vehicle, slip suppression, performance analysis

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Authors: Ju-Hong Lee, Ding-Chen Chung

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The paper deals with the optimal design of two-channel linear-phase (LP) quadrature mirror filter (QMF) banks using a metaheuristic based optimization technique. Based on the theory of two-channel QMF banks using two recursive digital all-pass filters (DAFs), the design problem is appropriately formulated to result in an objective function which is a weighted sum of the group delay error of the designed QMF bank and the magnitude response error of the designed low-pass analysis filter. Through a frequency sampling and a weighted least squares approach, the optimization problem of the objective function can be solved by utilizing a particle swarm optimization algorithm. The resulting two-channel QMF banks can possess approximately LP response without magnitude distortion. Simulation results are presented for illustration and comparison.

Keywords: quadrature mirror filter bank, digital all-pass filter, weighted least squares algorithm, particle swarm optimization

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Authors: Ivandic Kreso, Spiranec Miljenko, Kavur Boris, Strelec Stjepan

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This article discusses the possibility of using dilatometer tests (DMT) together with in situ seismic tests (MASW) in order to get the shape of G-g degradation curve in cohesive soils (clay, silty clay, silt, clayey silt and sandy silt). MASW test provides the small soil stiffness (G_o from v_s) at very small strains and DMT provides the stiffness of the soil at ‘work strains’ (M_DMT). At different test locations, dilatometer shear stiffness of the soil has been determined by the theory of elasticity. Dilatometer shear stiffness has been compared with the theoretical G-g degradation curve in order to determine the typical range of shear deformation for different types of cohesive soil. The analysis also includes factors that influence the shape of the degradation curve (G-g) and dilatometer modulus (M_DMT), such as the overconsolidation ratio (OCR), plasticity index (IP) and the vertical effective stress in the soil (s_vo'). Parametric study in this article defines the range of shear strain g_DMT and G_DMT/G_o relation depending on the classification of a cohesive soil (clay, silty clay, clayey silt, silt and sandy silt), function of density (loose, medium dense and dense) and the stiffness of the soil (soft, medium hard and hard). The article illustrates the potential of using MASW and DMT to obtain G-g degradation curve in cohesive soils.

Keywords: dilatometer testing, MASW testing, shear wave, soil stiffness, stiffness reduction, shear strain

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Authors: Kausar Harun, Ahmad Azmin Mohamad

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Zinc oxide (ZnO) has been extensively used in optoelectronic devices, with recent interest as photoanode material in dye-sensitize solar cell. Numerous methods employed to experimentally synthesized ZnO, while some are theoretically-modeled. Both approaches provide information on ZnO properties, but theoretical calculation proved to be more accurate and timely effective. Thus, integration between these two methods is essential to intimately resemble the properties of synthesized ZnO. In this study, experimentally-grown ZnO nanoparticles were prepared by sol-gel storage method with zinc acetate dihydrate and methanol as precursor and solvent. A 1 M sodium hydroxide (NaOH) solution was used as stabilizer. The optimum time to produce ZnO nanoparticles were recorded as 12 hours. Phase and structural analysis showed that single phase ZnO produced with wurtzite hexagonal structure. Further work on quantitative analysis was done via Rietveld-refinement method to obtain structural and crystallite parameter such as lattice dimensions, space group, and atomic coordination. The lattice dimensions were a=b=3.2498Å and c=5.2068Å which were later used as main input in first-principles calculations. By applying density-functional theory (DFT) embedded in CASTEP computer code, the structure of synthesized ZnO was built and optimized using several exchange-correlation functionals. The generalized-gradient approximation functional with Perdew-Burke-Ernzerhof and Hubbard U corrections (GGA-PBE+U) showed the structure with lowest energy and lattice deviations. In this study, emphasize also given to the modification of valence electron energy level to overcome the underestimation in DFT calculation. Both Zn and O valance energy were fixed at Ud=8.3 eV and Up=7.3 eV, respectively. Hence, the following electronic and optical properties of synthesized ZnO were calculated based on GGA-PBE+U functional within ultrasoft-pseudopotential method. In conclusion, the incorporation of Rietveld analysis into first-principles calculation was valid as the resulting properties were comparable with those reported in literature. The time taken to evaluate certain properties via physical testing was then eliminated as the simulation could be done through computational method.

Keywords: density functional theory, first-principles, Rietveld-refinement, ZnO nanoparticles

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Authors: N. Tugrul, E. Sariburun, F. T. Senberber, A. S. Kipcak, E. Moroydor Derun, S. Piskin

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Boron-gypsum is a waste which occurs in the boric acid production process. In this study, the boron content of this waste is evaluated for the use in synthesis of magnesium borates and such evaluation of this kind of waste is useful more than storage or disposal. Magnesium borates, which are a sub-class of boron minerals, are useful additive materials for the industries due to their remarkable thermal and mechanical properties. Magnesium borates were obtained hydrothermally at different temperatures. Novelty of this study is the search of the solution density effects to magnesium borate synthesis process for the increasing the possibility of boron-gypsum usage as a raw material. After the synthesis process, products are subjected to XRD and FT-IR to identify and characterize their crystal structure, respectively.

Keywords: boron-gypsum, hydrothermal synthesis, magnesium borate, solution density

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Authors: Diriba Dereje

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Background: Cardiac and renal disease are the most prevalent chronic non-communicable diseases (CNCD) affecting the community in a significant manner. The best and recommended method in halting CNCD is by working on prevention as early as possible. This is only possible if early surrogate markers are identified. As part of the stated solution, this study will identify an association between microalbuminuria (an early surrogate marker of renal and cardiac disease) and lung function test among adult in the community. Objective: The main aim of this study was to assess an association between microalbuminuria (an early surrogate marker of renal and cardiac disease) and lung function test among adult in the community. Methodology: Community based cross sectional study was conducted among 384 adult in Jimma town. A systematic sampling technique was used in selecting participants to the study. In searching for the possible association, binary and multivariate logistic regression and t-test was conducted. Finally, the association between microalbuminuria and lung function test was well stated in the form of figures and written description. Result and Conclusion: A significant association was found between microalbuminuria and different lung function test parameters.

Keywords: microalbuminuria, lung function, association, test

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Authors: Reza Fazaeli, Reza Eslami-Farsani, Hamid Targhagh

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Low density polyethylene (LDPE) nanocomposites with 3, 5 and 7 wt. % cobalt ferrite (CoFe2O4) nanopowder fabricated with extrusion mixing and followed up by hot press to reach compact samples. The transmission/reflection measurements were carried out with a network analyzer in the frequency range of 8-12 GHz. By increasing the percent of CoFe2O4 nanopowder, reflection loss (S11) increases, while transferring loss (S21) decreases. Reflectivity (R) calculations made using S11 and S21. Increase in percent of CoFe2O4 nanopowder up to 7 wt. % in composite leaded to higher reflectivity amount, and revealed that increasing the percent of CoFe2O4 nanopowder up to 7 wt. % leads to further microwave absorption in 8-12 GHz range.

Keywords: nanocomposite, cobalt ferrite, low density polyethylene, microwave absorption

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Authors: Mahacine Amrani

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A simple and rapid method for the determination of alcohol in gasoline-alcohol mixtures using density measurements is described. The method can determine a minimum of 1% of alcohol by volume. The precision of the method is ± 3%.The method is more useful for field test in the quality assessment of alcohol blended fuels.

Keywords: gasoline-alcohol, mixture, alcohol determination, density, measurement, Morocco

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Authors: Mokhtar Bouazza

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In this paper, the simplified theory will be used to predict the thermoelastic buckling behavior of rectangular functionally graded plates. The material properties of the functionally graded plates are assumed to vary continuously through the thickness, according to a simple power law distribution of the volume fraction of the constituents. The simplified theory is used to obtain the buckling of the plate under different types of thermal loads. The thermal loads are assumed to be uniform, linear, and non-linear distribution through the thickness. Additional numerical results are presented for FGM plates that show the effects of various parameters on thermal buckling response.

Keywords: buckling, functionally graded, plate, simplified higher-order deformation theory, thermal loading

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Authors: Majdi Anwar Quttainah, William Paczkowski, Ali Muhammad

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Determining the value of a privately held firms confound those in academia as well as practitioners in the fields of appraisal, forensic accounting, and law. Divergent parties to the transfer look to apply the valuation technique to serve their own best interests. This paper seeks to explore how agency theory induces owners to choose the form of their businesses at inception and how this choice will affect the appraisers’ valuation of the firm at the transfer of ownership.

Keywords: organizational form, agency theory, value

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Authors: Jumin Zhao, Na Li, Dengao Li, Yujuan Yan

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As the rapid rise of the networking industry, the shortage of Internet of Things (IoT) talented people greatly stimulates the majority of colleges to speed up the pace of professional networking reform. Caused by the construction of the original specialty, many problems appear such as the vague specialty, the mixed theoretical, the poor practical ability and the different goal. To solve the issues above, we build a ‘theory-practice-theory-improvement’ four-step model of school-enterprise integration of personnel training. Besides, we integrate the advanced teaching philosophy: flip class and Mu class, making IoT teaching more professional and the ability of students more comprehensive.

Keywords: IoT, theory-practice-theory-promotion, major construction, school-enterprise cooperation

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Authors: Mustapha Kamel Mihoubi, Mohamed Essadik Kerkar

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Probabilistic risk analysis models are used to provide a better understanding of the reliability and structural failure of works, including when calculating the stability of large structures to a major risk in the event of an accident or breakdown. This work is interested in the study of the probability of failure of concrete dams through the application of reliability analysis methods including the methods used in engineering. It is in our case, the use of level 2 methods via the study limit state. Hence, the probability of product failures is estimated by analytical methods of the type first order risk method (FORM) and the second order risk method (SORM). By way of comparison, a level three method was used which generates a full analysis of the problem and involves an integration of the probability density function of random variables extended to the field of security using the Monte Carlo simulation method. Taking into account the change in stress following load combinations: normal, exceptional and extreme acting on the dam, calculation of the results obtained have provided acceptable failure probability values which largely corroborate the theory, in fact, the probability of failure tends to increase with increasing load intensities, thus causing a significant decrease in strength, shear forces then induce a shift that threatens the reliability of the structure by intolerable values of the probability of product failures. Especially, in case the increase of uplift in a hypothetical default of the drainage system.

Keywords: dam, failure, limit-state, monte-carlo, reliability, probability, simulation, sliding, taylor

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Authors: Eda Gök

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Peridynamics is a new modeling concept of non-local interactions for solid structures. The formulations of Peridynamic (PD) theory are based on integral equations rather than differential equations. Through, undefined equations of associated problems are avoided. PD theory might be defined as continuum version of molecular dynamics. The medium is usually modeled with mass particles bonded together. Particles interact with each other directly across finite distances through central forces named as bonds. The main assumption of this theory is that the body is composed of material points which interact with other material points within a finite distance. Although, PD theory developed for discontinuities, it gives good results for structures which have no discontinuities. In this paper, displacement control of the isotropic plate under the effect of tensile and bending loading has been investigated by means of PD theory. A MATLAB code is generated to create PD bonds and corresponding surface correction factors. Using generated MATLAB code the geometry of the specimen is generated, and the code is implemented in Finite Element Software. The results obtained from non-local continuum theory are compared with the Finite Element Analysis results and analytical solution. The results show good agreement.

Keywords: non-local continuum mechanics, peridynamic theory, solid structures, tensile loading, flexural loading

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Authors: J. Juan Peña, J. Morales, J. García-Ravelo, J. García-Martínes

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It is known that by introducing alternative forms of exponential and logarithmic functions, the Tsallis entropy Sq is itself a generalization of Shannon entropy S. In this work, from a deformation through a scaling function applied to the differential operator, it is possible to generate a q-deformed calculus as well as a q-deformed arithmetic, which not only allows generalizing the exponential and logarithmic functions but also any other standard function. The updated q-deformed differential operator leads to an updated integral operator under which the functions are integrated together with a weight function. For each differentiable function, it is possible to identify its q-deformed partner, which is useful to generalize other algebraic relations proper of the original functions. As an application of this proposal, in this work, a generalization of exponential and logarithmic functions is studied in such a way that their relationship with the thermodynamic functions, particularly the entropy, allows us to have a q-deformed expression of these. As a result, from a particular scaling function applied to the differential operator, a q-deformed arithmetic is obtained, leading to the generalization of the Tsallis entropy.

Keywords: q-calculus, q-deformed arithmetic, entropy, exponential functions, thermodynamic functions

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Authors: Farag Ahwide, Souhel Bousheha

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A technical assessment has been made of electricity generation, considering wind turbines ranging between Vestas (V80-2.0 MW and V112-3.0 MW) and the air density is equal to 1.225 Kg/m3, at different towns in Libya. Wind speed might have been measured each 3 hours during 10 m stature at a time for 10 quite sometime between 2000 Furthermore 2009, these towns which are spotted on the bank from claiming Mediterranean ocean also how in the desert, which need aid Derna 1, Derna 2, Shahat, Benghazi, Ajdabya, Sirte, Misurata, Tripoli-Airport, Al-Zawya, Al-Kofra, Sabha, Nalut. The work presented long term "wind data analysis in terms of annual, seasonal, monthly and diurnal variations at these sites. Wind power density with different heights has been studied. Excel sheet program was used to calculate the values of wind power density and the values of wind speed frequency for the stations; their seasonally values have been estimated. Limit variable with rated wind pace to 10 different wind turbines need to be been estimated, which is used to focus those required yearly vitality yield of a wind vitality change framework (WECS), acknowledging wind turbines extending between 600 kW and 3000 kW).

Keywords: energy yield, wind turbines, wind speed, wind power density

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Authors: Selina Schwaabe

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Community pharmacies deliver high-quality health care and are responsible for medication safety. During the pandemic, accessibility to the nearest pharmacy became more essential to get vaccinated against Covid-19 and to get medical aid. The government's goal is to ensure nationwide, reachable, and affordable medical health care services by pharmacies. Therefore, the density of community pharmacies matters. Overall, the density of community pharmacies is fluctuating, with slightly decreasing tendencies in some countries. So far, the literature has shown that changes in the system affect prices and density. However, a European overview of the development of the density of community pharmacies and its triggers is still missing. This research is essential to counteract against decreasing density consulting in a lack of professional health care through pharmacies. The analysis focuses on liberal versus regulated market structures, mail-order prescription drug regulation, and third-party ownership consequences. In a panel analysis, the relative influence of the measures is examined across 27 European countries over the last 21 years. In addition, the paper examines seven selected countries in depth, selected for the substantial variance in their pharmacy system: Germany, Austria, Portugal, Denmark, Sweden, Finland and Poland. Overall, the results show that regulated pharmacy markets have over 10.75 pharmacies/100.000 inhabitants more than liberal markets. Further, mail-order prescription drugs decrease the density by -17.98 pharmacies/100.000 inhabitants. Countries allowing third-party ownership have 7.67 pharmacies/100.000 inhabitants more. The results are statistically significant at a 0.001 level. The output of this analysis recommends regulated pharmacy markets, with a ban on mail-order prescription drugs allowing third-party ownership to support nationwide medical health care through community pharmacies.

Keywords: community pharmacy, market conditions, pharmacy, pharmacy market, pharmacy lobby, prescription, e-prescription, ownership structures

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Authors: Dongkyu Lee, Thanh Banh Thien, Soomi Shin

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In the present study, the isogeometric topology optimization is proposed for cracked structures through using Solid Isotropic Material with Penalization (SIMP) as a design model. Design density variables defined in the variable space are used to approximate the element analysis density by the bivariate B-spline basis functions. The mathematical formulation of topology optimization problem solving minimum structural compliance is an alternating active-phase algorithm with the Gauss-Seidel version as an optimization model of optimality criteria. Stiffness and adjoint sensitivity formulations linked to strain energy of cracked structure are proposed in terms of design density variables. Numerical examples demonstrate interactions of topology optimization to structures design with cracks.

Keywords: topology optimization, isogeometric, NURBS, design

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Authors: Abdul Majid, Alia Jabeen, Nimra Zulifqar

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The inorganic molecular crystal (IMCs) due to their unusual structure has grabbed a lot of attention due to anisotropy in crystal structure. The IMCs consist of the molecular structures joined together via weak forces. Therefore, a difference between the bonding between the inter-cage and intra-cage interactions exists. To look closely at the bonding and interactions, we investigated interactions between two cages of Sb2O3 structure. The interactions were characterized via Extended Transition State-Natural Orbital for Chemical Valence-method (ETS-NOCV), Natural Bond Orbitals (NBO) and Quantum Theory of Atoms in Molecules (QTAIM). The results revealed strong intra-cage covalent bonding while weak van der Waals (vdWs) interactions along inter-cages exits. This structure cannot be termed as layered material although they have anisotropy in bonding and presence of weak vdWs interactions but its bulk is termed as inorganic layered clusters. This is due to the fact that the free standing sheet/films with these materials are not possible. This type of structures may be the most feasible to be used for the system to deal with high pressures and stress bearing materials.

Keywords: inorganic molecular crystals, density functional theory, cages, interactions

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Authors: H. M. Côrtes, J. I. Da Silva Filho, M. F. Blos, B. S. Zanon

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In a modern society the factor corresponding to the increase in the level of quality in industrial production demand new techniques of control and machinery automation. In this context, this work presents the implementation of a Paraconsistent-Fuzzy Digital PID controller. The controller is based on the treatment of inconsistencies both in the Paraconsistent Logic and in the Fuzzy Logic. Paraconsistent analysis is performed on the signals applied to the system inputs using concepts from the Paraconsistent Annotated Logic with annotation of two values (PAL2v). The signals resulting from the paraconsistent analysis are two values defined as Dc - Degree of Certainty and Dct - Degree of Contradiction, which receive a treatment according to the Fuzzy Logic theory, and the resulting output of the logic actions is a single value called the crisp value, which is used to control dynamic system. Through an example, it was demonstrated the application of the proposed model. Initially, the Paraconsistent-Fuzzy Digital PID controller was built and tested in an isolated MATLAB environment and then compared to the equivalent Digital PID function of this software for standard step excitation. After this step, a level control plant was modeled to execute the controller function on a physical model, making the tests closer to the actual. For this, the control parameters (proportional, integral and derivative) were determined for the configuration of the conventional Digital PID controller and of the Paraconsistent-Fuzzy Digital PID, and the control meshes in MATLAB were assembled with the respective transfer function of the plant. Finally, the results of the comparison of the level control process between the Paraconsistent-Fuzzy Digital PID controller and the conventional Digital PID controller were presented.

Keywords: fuzzy logic, paraconsistent annotated logic, level control, digital PID

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Authors: Jill Round

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In the economic system, the financial sector plays a crucial role as an intermediary between market participants, other financial institutions, and customers. Financial institutions such as banks have to make decisions to satisfy the demands of all the participants by keeping abreast of regulatory change. In recent years, progress has been made regarding frameworks, development of rules, standards, and processes to manage risks in the banking sector. The increasing focus of regulators and policymakers placed on risk management, corporate governance, and the organization’s culture is of special interest as it requires a well-resourced risk controlling function, compliance function, and internal audit function. In the past years, the relevance of these functions that make up the so-called Three Lines of Defense has moved from the backroom to the boardroom. The approach of the model can vary based on the various organizational characteristics. Due to the intense regulatory requirements, organizations operating in the financial sector have more mature models. In less regulated industries there is more cloudiness about what tasks are allocated where. All parties strive to achieve their objectives through the effective management of risks and serve the identical stakeholders. Today, the Three Lines of Defense model is used throughout the world. The research looks at trends and emerging issues in the professions of the Three Lines of Defense within the banking sector. The answers are believed to helping to explain the increasing regulatory requirements for the banking sector. While the number of supervisory practices increases the risk management requirements intensify and demand more regulatory compliance at the same time. The Structural Equation Modeling (SEM) is applied by making use of conducted surveys in the research field. It aims to describe (i) the theoretical model regarding the applicable linearity relationships, (ii) the causal relationship between multiple predictors (exogenous) and multiple dependent variables (endogenous), (iii) taking into consideration the unobservable variables and (iv) the measurement errors. The surveys conducted on the research field suggest that the observable variables are caused by various latent variables. The SEM consists of the 1) measurement model and the 2) structural model. There is a detectable correlation regarding the cause-effect relationship among the performed supervisory practices and the increasing scope of regulation. Supervisory practices reinforce the regulatory density. In the past, controls were placed after supervisory practices were conducted or incidents occurred. In further research, it is of interest to examine, whether risk management is proactive, reactive to incidents and supervisory practices or can be both at the same time.

Keywords: risk management, structural equation model, supervisory practice, three lines of defense

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Authors: Péter Restás, Andrea Czibor, Zsolt Péter Szabó

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Purpose: This article aims to rethink the phenomena of employee behavior as a product of a system. Both organizational culture and Complex Adaptive Systems (CAS) theory emphasize that individual behavior depends on the specific system and the unique organizational culture. These two major theories are both represented in the field of organizational studies; however, they are rarely used together for the comprehensive understanding of workplace behavior. Methodology: By reviewing the literature we use key concepts stemming from organizational culture and CAS theory in order to show the similarities between these theories and create an enriched understanding of employee behavior. Findings: a) Workplace behavior is defined here as social cognition issue. b) Organizations are discussed here as complex systems, and cultures which drive and dictate the cognitive processes of agents in the system. c) Culture gives CAS theory a context which lets us see organizations not just as ever-changing and unpredictable, but as such systems that aim to create and maintain stability by recurring behavior. Conclusion: Applying the knowledge from culture and CAS theory sheds light on our present understanding of employee behavior, also emphasizes the importance of novel ways in organizational research and management.

Keywords: complex adaptive systems theory, employee behavior, organizational culture, stability

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Authors: Tatiana Stanchuliak

Abstract:

It is common knowledge that intonation is not laid over a ready text. On the contrary, intonation forms and accompanies the text on the level of its birth in the speaker’s mind. As a result, intonation plays one of the fundamental roles in the process of transferring a thought into external speech. Intonation structure can highlight the semantic significance of textual elements and become a ranging mark in understanding the information structure of the text. Intonation functions by means of prosodic characteristics, one of which is intonation salience, whose function in texts results in making some textual elements more prominent than others. This function of intonation, therefore, performs as organizing. It helps to form the frame of key elements of the text. The study under consideration made an attempt to look into the inner nature of salience and create a sort of a text intonation model. This general goal brought to some more specific intermediate results. First, there were established degrees of salience on the level of the smallest semantic element - intonation group, as well as prosodic means of creating salience, were examined. Second, the most frequent combinations of prosodic means made it possible to distinguish patterns of salience, which then became constituent elements of a text intonation model. Third, the analysis of the predicate structure allowed to divide the whole text into smaller parts, or units, which performed a specific function in the developing of the general communicative intention. It appeared that such units can be found in any text and they have common characteristics of their intonation arrangement. These findings are certainly very important both for the theory of intonation and their practical application.

Keywords: accentuation , inner speech, intention, intonation, intonation functions, models, patterns, predicate, salience, semantics, sentence stress, text

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Authors: C. Surmei

Abstract:

Autism Spectrum Disorder (ASD) is a complex developmental disorder that can affect an individual’s (but is not limited to) cognitive development, emotional development, language acquisition and the capability to relate to others. Ecological Systems Theory is a sociocultural theory that focuses on environmental systems with which an individual interacts. The SCERTS Model is an educational approach and multidisciplinary framework that addresses the challenges confronted by individuals on the autism spectrum and other developmental disabilities. To aid the understanding of ASD and educational philosophies for families, educators, and the global community alike, a Comparative Analysis was undertaken to examine key variables (the child, society, education, nurture/care, relationships, communication). The results indicated that the Ecological Systems Theory and the SCERTS Model were comparable in focus, motivation, and application, attaining to a viable and notable relationship between both theories. This paper unpacks two child development philosophies and their relationship to each other.

Keywords: autism spectrum disorder, ecological systems theory, education, SCERTS model

Procedia PDF Downloads 546