Search results for: Density functional theory

Authors: R. C. J. Mphahlele, K. Bolton, H. Kasaini

Abstract:

Empirical force fields and density functional theory (DFT) was used to study the binding energies and structures of methylamine on the surface of activated carbons (ACs). This is a first step in studying the adsorption of alkyl amines on the surface of functionalized ACs. The force fields used were Dreiding (DFF), Universal (UFF) and Compass (CFF) models. The generalized gradient approximation with Perdew Wang 91 (PW91) functional was used for DFT calculations. In addition to obtaining the aminecarboxylic acid adsorption energies, the results were used to establish reliability of the empirical models for these systems. CFF predicted a binding energy of -9.227 (kcal/mol) which agreed with PW91 at - 13.17 (kcal/mol), compared to DFF 0 (kcal/mol) and UFF -0.72 (kcal/mol). However, the CFF binding energies for the amine to ester and ketone disagreed with PW91 results. The structures obtained from all models agreed with PW91 results.

Keywords: Activated Carbons, Binding energy, DFT, Force fields.

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Authors: Vladyslav Povoroznyuk, Anna Musiienko, Nataliia Zaverukha, Roksolana Povoroznyuk

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Along with the global aging of population, the number of people with somatic diseases is increasing, including such interrelated pathologies as obesity, osteoarthritis (OA) and osteoporosis (OP). The objective of the study is to examine the connection between body mass index (BMI), OA and bone mineral density (BMD) of lumbar spine, femoral neck and trabecular bone score (TBS) in postmenopausal women with OA. We have observed 359 postmenopausal women (50-89 years old) and divided them into four groups by age: 50-59 yrs, 60-69 yrs, 70-79 yrs and over 80 years old. In addition, according to the American College of Rheumatology (ACR) Clinical classification criteria for knee and hip OA, we divided them into 2 groups: group I – 117 females with symptomatic OA (including 89 patients with knee OA, 28 patients with hip OA) and group II –242 women with a normal functional activity of large joints. Analysis of data was performed taking into account their BMI, classified by World Health Organization (WHO). Diagnosis of obesity was established when BMI was above 30 kg/m². In woman with obesity, a symptomatic OA was detected in 44 postmenopausal women (41.1%), a normal functional activity of large joints - in 63 women (58.9%). However, in women with normal BMI – 73 women, who account for 29.0% of cases, a symptomatic OA was detected. According to a chi-squared (χ2) test, a significantly higher level of BMI was detected in postmenopausal women with OA (χ2 = 5.05, p = 0.02). Women with a symptomatic OA had a significantly higher BMD of lumbar spine compared with women who had a normal functional activity of large joints. No significant differences of BMD of femoral necks or TBS were detected in either the group with OA or with a normal functional activity of large joints.

Keywords: Bone mineral density, BMD, body mass index, BMI, obesity, overweight, postmenopausal women, osteoarthritis.

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Authors: Jun Wan, Zehua Chen, Yingwu Chen, Zhidong Bai

Abstract:

This paper proposes a novel feature extraction method, based on Discrete Wavelet Transform (DWT) and K-L Seperability (KLS), for the classification of Functional Data (FD). This method combines the decorrelation and reduction property of DWT and the additive independence property of KLS, which is helpful to extraction classification features of FD. It is an advanced approach of the popular wavelet based shrinkage method for functional data reduction and classification. A theory analysis is given in the paper to prove the consistent convergence property, and a simulation study is also done to compare the proposed method with the former shrinkage ones. The experiment results show that this method has advantages in improving classification efficiency, precision and robustness.

Keywords: classification, functional data, feature extraction, K-Lseperability, wavelet.

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Authors: Hans H. Diel

Abstract:

This paper describes a computer model of Quantum Field Theory (QFT), referred to in this paper as QTModel. After specifying the initial configuration for a QFT process (e.g. scattering) the model generates the possible applicable processes in terms of Feynman diagrams, the equations for the scattering matrix, and evaluates probability amplitudes for the scattering matrix and cross sections. The computations of probability amplitudes are performed numerically. The equations generated by QTModel are provided for demonstration purposes only. They are not directly used as the base for the computations of probability amplitudes. The computer model supports two modes for the computation of the probability amplitudes: (1) computation according to standard QFT, and (2) computation according to a proposed functional interpretation of quantum theory.

Keywords: Computational Modeling, Simulation of Quantum Theory, Quantum Field Theory, Quantum Electrodynamics

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Authors: Salem El-tohami Ashoor

Abstract:

A novel new vanadium (IV) complexes incorporating the chelating diamido cyclopentadienyl {ArN(CH₂)₃NAr)}^2-((ηⁿ-Cp)Cp)} (Ar = 2,6-Prⁱ₂C₆H₃)(Cp = C₅H₅ and n = 1,2,3,4 and 5) have been studied with calculation of the properties of species involved in various of cyclopentadienyl reaction. These were carried out under investigation of density functional theory (DFT) calculation, and comparing together. Other methods, explicitly including electron correlation, are necessary for more accurate calculations; MB3LYP (Becke) (Lee–Yang–Parr) level of theory often being used to obtain more exact results. These complexes were estimated of electronic energy for molecular system, because it accounts for all electron correlation interactions.

The optimised of [V(ArN(CH₂)₃NAr)₂Cl(η⁵-Cp)] (Ar = 2,6-Prⁱ₂C₆H₃ and Cp= C₅H₅) was found to be thermally more stable than others of vanadium cyclopentadienyl. In the meantime the complex [V(ArN(CH₂)₃NAr)₂Cl(η¹-Cp)] (Ar = 2,6-Prⁱ₂C₆H₃ and Cp= C₅H₅) which is showed a low thermal stability in case of the just one carbon of cyclopentadienyl can be insertion with vanadium metal centre. By using Dewar-Chatt-Duncanson model, as a basis of the molecular orbital (MO) analysis and showed the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO.

Keywords: Vanadium(IV) cyclopentadienyl complexes, DFT, MO, HOMO, LUMO.

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Authors: Yong-Quan Zhou, Deng-Xu He, Zheng Nong

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In this paper two models using a functional network were employed to solving classification problem. Functional networks are generalized neural networks, which permit the specification of their initial topology using knowledge about the problem at hand. In this case, and after analyzing the available data and their relations, we systematically discuss a numerical analysis method used for functional network, and apply two functional network models to solving XOR problem. The XOR problem that cannot be solved with two-layered neural network can be solved by two-layered functional network, which reveals a potent computational power of functional networks, and the performance of the proposed model was validated using classification problems.

Keywords: Functional network, neural network, XOR problem, classification, numerical analysis method.

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Authors: Serge B. Provost, Min Jiang

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The density estimates considered in this paper comprise a base density and an adjustment component consisting of a linear combination of orthogonal polynomials. It is shown that, in the context of density approximation, the coefficients of the linear combination can be determined either from a moment-matching technique or a weighted least-squares approach. A kernel representation of the corresponding density estimates is obtained. Additionally, two refinements of the Kronmal-Tarter stopping criterion are proposed for determining the degree of the polynomial adjustment. By way of illustration, the density estimation methodology advocated herein is applied to two data sets.

Keywords: kernel density estimation, orthogonal polynomials, moment-based methodologies, density approximation.

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Authors: Sahar Y. Al-Okbi, Doha A. Mohamed, Thanaa E. Hamed, Ahmed Ms Hussein

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In the present research, two nutraceuticals made from red grape and walnut that showed previously to improve kidney dysfunction were incorporated separately into functional foods' bread made from barley and rice bran. The functional foods were evaluated in rats in which chronic renal failure was induced through feeding diet rich in adenine and phosphate (APD). The evaluation based on assessing kidney function, oxidative stress, inflammatory biomarkers and body weight gain. Results showed induction of chronic kidney failure reflected in significant increase in plasma urea, creatinine, malondialdehyde, tumor necrosis factor- α and low density lipoprotein cholesterol along with significant reduction of plasma albumin, and total antioxidant and creatinine clearance and body weight gain on feeding APD compared to control healthy group. Feeding the functional foods produced amelioration in the different biochemical parameters and body weight gain indicating improvement in kidney function.

Keywords: Functional food, kidney dysfunction, rats.

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Authors: Refaat M Mohamed, Ayman El-Baz, Aly A. Farag

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This paper presents a new approach for the prob-ability density function estimation using the Support Vector Ma-chines (SVM) and the Expectation Maximization (EM) algorithms.In the proposed approach, an advanced algorithm for the SVM den-sity estimation which incorporates the Mean Field theory in the learning process is used. Instead of using ad-hoc values for the para-meters of the kernel function which is used by the SVM algorithm,the proposed approach uses the EM algorithm for an automatic optimization of the kernel. Experimental evaluation using simulated data set shows encouraging results.

Keywords: Density Estimation, SVM, Learning Algorithms, Parameters Estimation.

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Authors: Min-Shiang Hwang, Cheng-Chi Lee, Shiang-Feng Tzeng

Abstract:

A new secure knapsack cryptosystem based on the Merkle-Hellman public key cryptosystem will be proposed in this paper. Although it is common sense that when the density is low, the knapsack cryptosystem turns vulnerable to the low-density attack. The density d of a secure knapsack cryptosystem must be larger than 0.9408 to avoid low-density attack. In this paper, we investigate a new Permutation Combination Algorithm. By exploiting this algorithm, we shall propose a novel knapsack public-key cryptosystem. Our proposed scheme can enjoy a high density to avoid the low-density attack. The density d can also exceed 0.9408 to avoid the low-density attack.

Keywords: Public key, Knapsack problem, Knapsack cryptosystem, low-density attack.

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Authors: Arti Vaish, Harish Parthasarathy

Abstract:

The scalar wave equation for a potential in a curved space time, i.e., the Laplace-Beltrami equation has been studied in this work. An action principle is used to derive a finite element algorithm for determining the modes of propagation inside a waveguide of arbitrary shape. Generalizing this idea, the Maxwell theory in a curved space time determines a set of linear partial differential equations for the four electromagnetic potentials given by the metric of space-time. Similar to the Einstein-s formulation of the field equations of gravitation, these equations are also derived from an action principle. In this paper, the expressions for the action functional of the electromagnetic field have been derived in the presence of gravitational field.

Keywords: General theory of relativity, electromagnetism, metric tensor, Maxwells equations, test functions, finite element method.

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Authors: N. N. Omehe

Abstract:

CdSiP2 and CdsiAs2 are nonlinear optical materials for near and mid-infrared applications. Density functional theory has been applied to study the structure, band gap, and optical properties of these materials. The pseudopotential method was used in the form of projector augmented wave (PAW) and norm-conserving, the band structure calculations yielded a band gap of 1.55 eV and 0.88 eV for CdSiP2 and CdsiAs2 respectively. The values of ε1(ω)  from the doelectric function calculations are 15 and 14.9 CdSiP2 and CdsiAs2 respectively.

Keywords: Band structure, chalcopyrite, near-infrared materials, mid-infrared materials, nonlinear material, optical properties.

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Authors: Jun Wan, Zehua Chen, Yingwu Chen, Zhidong Bai

Abstract:

Classification is an interesting problem in functional data analysis (FDA), because many science and application problems end up with classification problems, such as recognition, prediction, control, decision making, management, etc. As the high dimension and high correlation in functional data (FD), it is a key problem to extract features from FD whereas keeping its global characters, which relates to the classification efficiency and precision to heavens. In this paper, a novel automatic method which combined Genetic Algorithm (GA) and classification algorithm to extract classification features is proposed. In this method, the optimal features and classification model are approached via evolutional study step by step. It is proved by theory analysis and experiment test that this method has advantages in improving classification efficiency, precision and robustness whereas using less features and the dimension of extracted classification features can be controlled.

Keywords: Classification, functional data, feature extraction, genetic algorithm, wavelet.

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Authors: Sapan Mohan Saini

Abstract:

We report the electronic structure and optical properties of NdF3 compound. Our calculations are based on density functional theory (DFT) using the full potential linearized augmented plane wave (FPLAPW) method with the inclusion of spin orbit coupling. We employed the local spin density approximation (LSDA) and Coulomb-corrected local spin density approximation, known for treating the highly correlated 4f electrons properly, is able to reproduce the correct insulating ground state. We find that the standard LSDA approach is incapable of correctly describing the electronic properties of such materials since it positions the f-bands incorrectly resulting in an incorrect metallic ground state. On the other hand, LSDA + U approximation, known for treating the highly correlated 4f electrons properly, is able to reproduce the correct insulating ground state. Interestingly, however, we do not find any significant differences in the optical properties calculated using LSDA, and LSDA + U suggesting that the 4f electrons do not play a decisive role in the optical properties of these compounds. The reflectivity for NdF3 compound stays low till 7 eV which is consistent with their large energy gaps. The calculated energy gaps are in good agreement with experiments. Our calculated reflectivity compares well with the experimental data and the results are analyzed in the light of band to band transitions.

Keywords: FPLAPW Method, optical properties, rare earthtrifluorides LSDA+U

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Authors: Amer Al Mahmoud Alsheikh, Jan Žídek, František Krčma

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Using ab initio theoretical calculations, we present analysis of fragmentation process. The analysis is performed in two steps. The first step is calculation of fragmentation energies by ab initio calculations. The second step is application of the energies to kinetic description of process. The energies of fragments are presented in this paper. The kinetics of fragmentation process can be described by numerical models. The method for kinetic analysis is described in this paper. The result - composition of fragmentation products - will be calculated in future. The results from model can be compared to the concentrations of fragments from mass spectrum.

Keywords: Ab initio, Density functional theory, Fragmentation energy, Geometry optimization.

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Authors: L. Zehtaban, D. Roller

Abstract:

Apart from geometry, functionality is one of the most significant hallmarks of a product. The functionality of a product can be considered as the fundamental justification for a product existence. Therefore a functional analysis including a complete and reliable descriptor has a high potential to improve product development process in various fields especially in knowledge-based design. One of the important applications of the functional analysis and indexing is in retrieval and design reuse concept. More than 75% of design activity for a new product development contains reusing earlier and existing design know-how. Thus, analysis and categorization of product functions concluded by functional indexing, influences directly in design optimization. This paper elucidates and evaluates major classes for functional analysis by discussing their major methods. Moreover it is finalized by presenting a noble hybrid approach for functional analysis.

Keywords: Functional analysis, design reuse, functionalindexing and representation.

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Authors: Chia-Feng Lu, Yuh-Jen Wang, Shin Teng, Yu-Te Wu, Sui-Hing Yan

Abstract:

Brain functional networks based on resting-state EEG data were compared between patients with mild Alzheimer’s disease (mAD) and matched patients with amnestic subtype of mild cognitive impairment (aMCI). We integrated the time–frequency cross mutual information (TFCMI) method to estimate the EEG functional connectivity between cortical regions and the network analysis based on graph theory to further investigate the alterations of functional networks in mAD compared with aMCI group. We aimed at investigating the changes of network integrity, local clustering, information processing efficiency, and fault tolerance in mAD brain networks for different frequency bands based on several topological properties, including degree, strength, clustering coefficient, shortest path length, and efficiency. Results showed that the disruptions of network integrity and reductions of network efficiency in mAD characterized by lower degree, decreased clustering coefficient, higher shortest path length, and reduced global and local efficiencies in the delta, theta, beta2, and gamma bands were evident. The significant changes in network organization can be used in assisting discrimination of mAD from aMCI in clinical.

Keywords: EEG, functional connectivity, graph theory, TFCMI.

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Authors: Kaihong Zhao, Jiuqing Liu

Abstract:

In this letter, we considers a delayed predatory-prey system with Holling type II functional response. Under some sufficient conditions, the existence of multiple positive periodic solutions is obtained by using Mawhin’s continuation theorem of coincidence degree theory. An example is given to illustrate the effectiveness of our results.

Keywords: Multiple positive periodic solutions, Predatory-prey system, Coincidence degree, Holling type II functional response.

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Authors: Sung-Hae Jun, Kyung-Whan Oh

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Statistical learning theory was developed by Vapnik. It is a learning theory based on Vapnik-Chervonenkis dimension. It also has been used in learning models as good analytical tools. In general, a learning theory has had several problems. Some of them are local optima and over-fitting problems. As well, statistical learning theory has same problems because the kernel type, kernel parameters, and regularization constant C are determined subjectively by the art of researchers. So, we propose an evolutionary statistical learning theory to settle the problems of original statistical learning theory. Combining evolutionary computing into statistical learning theory, our theory is constructed. We verify improved performances of an evolutionary statistical learning theory using data sets from KDD cup.

Keywords: Evolutionary computing, Local optima, Over-fitting, Statistical learning theory

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Authors: Mahmoud Zarrini, R. N. Pralhad

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We estimate snow velocity and snow drift density on hilly terrain under the assumption that the drifting snow mass can be represented using a micro-continuum approach (i.e. using a nonclassical mechanics approach assuming a class of fluids for which basic equations of mass, momentum and energy have been derived). In our model, the theory of coupled stress fluids proposed by Stokes [1] has been employed for the computation of flow parameters. Analyses of bulk drift velocity, drift density, drift transport and mass transport of snow particles have been carried out and computations made, considering various parametric effects. Results are compared with those of classical mechanics (logarithmic wind profile). The results indicate that particle size affects the flow characteristics significantly.

Keywords: Snow velocity, snow drift density, mass transport of snow particles, snow avalanche.

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Authors: E. Grochowska-Niedworok, K. Brukało, M. Kardas

Abstract:

The aim of this study was to analyze and evaluate the consumption of functional food by consumers by: age, sex, formal education level, place of residence and diagnosed diseases. The study employed an ad hoc questionnaire in a group of 300 inhabitants of Upper Silesia voivodship. Knowledge of functional food among the group covered in the study was far from satisfactory. The choice of functional food was of intuitive character. In addition, the group covered was more likely to choose pharmacotherapy instead of diet-related prevention then, which can be associated with presumption of too distant effects and a long period of treatment.

Keywords: Consumer choice, consumer knowledge, functional food, healthy lifestyle.

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Authors: Maziar Noei

Abstract:

Adsorption of a boron nitride nanotube (BNNT) was examined toward ethylacetylene (C4H6) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of ethylacetylene the pristine nanotubes is about -1.60kcal/mol. But when nanotube has been doped with Si and Al atoms, the adsorption energy of ethylacetylene molecule was increased. Calculation showed that when the nanotube is doping by Al, the adsorption energy is about - 24.19kcal/mol and also the amount of HOMO/LUMO energy gap (Eg) will reduce significantly. Boron nitride nanotube is a suitable adsorbent for ethylacetylene and can be used in separation processes ethylacetylene. It is seem that nanotube (BNNT) is a suitable semiconductor after doping, and the doped BNNT in the presence of ethylacetylene an electrical signal is generating directly and therefore can potentially be used for ethylacetylene sensors.

Keywords: Sensor, Nanotube, DFT, Ethylacetylene.

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Authors: B. Tondu, N. Bardou

Abstract:

In its attempt to offer new ways into autonomy for a large population of disabled people, assistive technology has largely been inspired by robotics engineering. Recent human-like robots carry new hopes that it seems to us necessary to analyze by means of a specific theory of anthropomorphism. We propose to distinguish a functional anthropomorphism which is the one of actual wheelchairs from a structural anthropomorphism based on a mimicking of human physiological systems. If functional anthropomorphism offers the main advantage of eliminating the physiological systems interdependence issue, the highly link between the robot for disabled people and their human-built environment would lead to privilege in the future the anthropomorphic structural way. In this future framework, we highlight a general interdependence principle : any partial or local structural anthropomorphism generates new anthropomorphic needs due to the physiological systems interdependency, whose effects can be evaluated by means of specific anthropomorphic criterions derived from a set theory-based approach of physiological systems.

Keywords: Anthropomorphism, Human-like machines, Systemstheory, Disability.

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Authors: G. Rezai, P.K.Teng, Z. Mohamed, M.N Shamsudin

Abstract:

Changing in consumers lifestyles and food consumption patterns provide a great opportunity in developing the functional food sector in Malaysia. There is only a little knowledge about whether Malaysian consumers are aware of functional food and if so what image consumers have of this product. The objective of this research is to determine the extent to which selected socioeconomic characteristics and attitudes influence consumers- awareness of functional food. A survey was conducted in the Klang Valley, Malaysia where 439 respondents were interviewed using a structured questionnaire. The result shows that most respondents have a positive attitude towards functional food. For the binary logistic estimation, the results indicate that age, income and other factors such as concern about food safety, subscribing to cooking or health magazines, being a vegetarian and consumers who have been involved in a food production company significantly influence Malaysian consumers- awareness towards functional food.

Keywords: Binary logistic model, functional foods, knowledge and awareness, perception

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Authors: Yasuo Obikane

Abstract:

This work is to study a roll of the fluctuating density gradient in the compressible flows for the computational fluid dynamics (CFD). A new anisotropy tensor with the fluctuating density gradient is introduced, and is used for an invariant modeling technique to model the turbulent density gradient correlation equation derived from the continuity equation. The modeling equation is decomposed into three groups: group proportional to the mean velocity, and that proportional to the mean strain rate, and that proportional to the mean density. The characteristics of the correlation in a wake are extracted from the results by the two dimensional direct simulation, and shows the strong correlation with the vorticity in the wake near the body. Thus, it can be concluded that the correlation of the density gradient is a significant parameter to describe the quick generation of the turbulent property in the compressible flows.

Keywords: Turbulence Modeling , Density Gradient Correlation, Compressible

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Authors: Zakari Yaou, Lirong Cui

Abstract:

In a product development process, understanding the functional behavior of the system, the role of components in achieving functions and failure modes if components/subsystem fails its required function will help develop appropriate design validation and verification program for reliability assessment. The integration of these three issues will help design and reliability engineers in identifying weak spots in design and planning future actions and testing program. This case study demonstrate the advantage of unascertained theory described in the subjective cognition uncertainty, and then applies blind number (BN) theory in describing the uncertainty of the mechanical system failure process and the same time used the same theory in bringing out another mechanical reliability system model. The practical calculations shows the BN Model embodied the characters of simply, small account of calculation but betterforecasting capability, which had the value of macroscopic discussion to some extent.

Keywords: Mechanical structure Design, time-dependent stochastic process, unascertained information, blind number theory.

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Authors: Krassimir Todorov

Abstract:

The purpose of the paper is to redefine the levels of structure of corporate, business and functional strategies that were established over the past several decades, to a conceptual model, consisting of corporate, business and operations strategies, that are reinforced by functional strategies. We will propose a conceptual framework of different perspectives in the role of strategic operations as a separate strategic place and reposition the remaining functional strategies as supporting tools, existing at all three levels. The proposed model is called ‘the strategic engine’, since the mutual relationships of its ingredients are identical with main elements and working principle of the internal combustion engine. Based on theoretical essence, related to every strategic level, we will prove that the strategic engine model is useful for managers seeking to safeguard the competitive advantage of their companies. Each strategy level is researched through its basic elements. At the corporate level we examine the scope of firm’s product, the vertical and geographical coverage. At the business level, the point of interest is limited to the SWOT analysis’ basic elements. While at operations level, the key research issue relates to the scope of the following performance indicators: cost, quality, speed, flexibility and dependability. In this relationship, the paper provides a different view for the role of operations strategy within the overall strategy concept. We will prove that the theoretical essence of operations goes far beyond the scope of traditionally accepted business functions. Exploring the applications of Resource-based theory and Market-based theory within the strategic levels framework, we will prove that there is a logical consequence of the theoretical impact in corporate, business and operations strategy – at every strategic level, the validity of one theory is substituted to the level of the other. Practical application of the conceptual model is tested in automotive industry. Actually, the proposed theoretical concept is inspired by a leading global automotive group – Inchcape PLC, listed on the London Stock Exchange, and constituent of the FTSE 250 Index.

Keywords: Business strategy, corporate strategy, functional strategies, operations strategy.

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Authors: Abada Ahmed, Hiadsi Said, Ouahrani Tarik, Amrani Bouhalouane, Amara Kadda

Abstract:

Using the first-principles full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method based on density functional theory (DFT), we have investigated the electronic structure and magnetism of full Heusler alloys Co2ZrGe and Co2NbB. These compounds are predicted to be half-metallic ferromagnets (HMFs) with a total magnetic moment of 2.000
B per formula unit, well consistent with the Slater-Pauling rule. Calculations show that both the alloys have an indirect band gaps, in the minority-spin channel of density of states (DOS), with values of 0.58 eV and 0.47 eV for Co2ZrGe and Co2NbB, respectively. Analysis of the DOS and magnetic moments indicates that their magnetism is mainly related to the d-d hybridization between the Co and Zr (or Nb) atoms. The half-metallicity is found to be relatively robust against volume changes. In addition, an atom inside molecule AIM formalism and an electron localization function ELF were also adopted to study the bonding properties of these compounds, building a bridge between their electronic and bonding behavior. As they have a good crystallographic compatibility with the lattice of semiconductors used industrially and negative calculated cohesive energies with considerable absolute values these two alloys could be promising magnetic materials in the spintronic field.

Keywords: Electronic properties, full Heusler alloys, halfmetallic ferromagnets, magnetic properties.

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Authors: Karandeep Singh, Baibing Li

Abstract:

Traffic density, an indicator of traffic conditions, is one of the most critical characteristics to Intelligent Transport Systems (ITS). This paper investigates recursive traffic density estimation using the information provided from inductive loop detectors. On the basis of the phenomenological relationship between speed and density, the existing studies incorporate a state space model and update the density estimate using vehicular speed observations via the extended Kalman filter, where an approximation is made because of the linearization of the nonlinear observation equation. In practice, this may lead to substantial estimation errors. This paper incorporates a suitable transformation to deal with the nonlinear observation equation so that the approximation is avoided when using Kalman filter to estimate the traffic density. A numerical study is conducted. It is shown that the developed method outperforms the existing methods for traffic density estimation.

Keywords: Density estimation, Kalman filter, speed-densityrelationship, Traffic surveillance.

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Authors: Kejun Zhuang

Abstract:

With the help of coincidence degree theory, sufficient conditions for existence of periodic solutions for a food chain model with functional responses on time scales are established.

Keywords: time scales, food chain model, coincidence degree, periodic solutions.

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