Search results for: Density functional

Authors: Morteza Farahani, Ahmad Seif, Asadallah Boshra, Hossein Aghaie

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Density functional theory (DFT) calculations were performed to calculate aluminum-27, boron-11, and nitrogen-14 quadrupole coupling constant (CQ) in the representative considered model of (6, 0) boron nitride-aluminum nitride nanotube junction (BN-AlNNT) for the first time. To this aim, 1.3 nm length of BNAlN consisting of 18 Al, 18 B, and 36 N atoms was selected where the end atoms capped by hydrogen atoms. The calculated CQ values for optimized BN-AlNNT system reveal different electrostatic environment in the mentioned system. The calculations were performed using the Gaussian 98 package of program.

Keywords: Nanotube Junction, Density functional, Nuclear Quadrupole Resonance.

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Authors: Asadollah Boshra, Ahmad Seif, Mehran Aghaei

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A model of (4, 4) single-walled boron-nitride nanotube as a representative of armchair boron-nitride nanotubes studied. At first the structure optimization performed and then Nuclear Magnetic Resonance parameters (NMR) by Density Functional Theory (DFT) method at 11B and 15N nuclei calculated. Resulted parameters evaluation presents electrostatic environment heterogeneity along the nanotube and especially at the ends but the nuclei in a layer feel the same electrostatic environment. All of calculations carried out using Gaussian 98 Software package.

Keywords: Boron-nitride nanotube, Density Functional Theory, Nuclear Magnetic Resonance (NMR).

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Authors: Abdusalam Gsiea, Ramadan Al-habashi, Mohamed Atumi, Khaled Atmimi

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We present a theoretical investigation on the structural, electronic properties and vibrational mode of nitrogen impurities in ZnO. The atomic structures, formation and transition energies and vibrational modes of (NO3)i interstitial or NO4 substituting on an oxygen site ZnO were computed using ab initio total energy methods. Based on Local density functional theory, our calculations are in agreement with one interpretation of bound-excition photoluminescence for N-doped ZnO. First-principles calculations show that (NO3)i defects interstitial or NO4 substituting on an Oxygen site in ZnO are important suitable impurity for p-type doping in ZnO. However, many experimental efforts have not resulted in reproducible p-type material with N2 and N2O doping. by means of first-principle pseudo-potential calculation we find that the use of NO or NO2 with O gas might help the experimental research to resolve the challenge of achieving p-type ZnO.

Keywords: Density functional theory, nitrogen, p-type, ZnO.

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Authors: Setareh Shekarsaraei, Marjan Moridi, Nasser L. Hadipour

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In this study, nuclear magnetic resonance spectroscopy and nuclear quadrupole resonance spectroscopy parameters of 14N (Nitrogen in imidazole ring) in N–H…O hydrogen bonding for Histidine hydrochloride monohydrate were calculated via density functional theory. We considered a five-molecule model system of Histidine hydrochloride monohydrate. Also we examined the trends of environmental effect on hydrogen bonds as well as cooperativity. The functional used in this research is M06-2X which is a good functional and the obtained results has shown good agreement with experimental data. This functional was applied to calculate the NMR and NQR parameters. Some correlations among NBO parameters, NMR and NQR parameters have been studied which have shown the existence of strong correlations among them. Furthermore, the geometry optimization has been performed using M062X/6-31++G(d,p) method. In addition, in order to study cooperativity and changes in structural parameters, along with increase in cluster size, natural bond orbitals have been employed.

Keywords: Hydrogen bonding, Density Functional Theory (DFT), Natural bond Orbitals (NBO), cooperativity effects.

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Authors: Ahmad Seif, Karim Zare, Asadallah Boshra, Mehran Aghaie

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Density functional theory (DFT) calculations were performed to compute nitrogen-14 and boron-11 nuclear quadrupole resonance (NQR) spectroscopy parameters in the representative model of armchair boron nitride nanotube (BNNT) for the first time. The considered model consisting of 1 nm length of H-capped (5, 5) single-wall BNNT were first allowed to fully relax and then the NQR calculations were carried out on the geometrically optimized model. The evaluated nuclear quadrupole coupling constants and asymmetry parameters for the mentioned nuclei reveal that the model can be divided into seven layers of nuclei with an equivalent electrostatic environment where those nuclei at the ends of tubes have a very strong electrostatic environment compared to the other nuclei along the length of tubes. The calculations were performed via Gaussian 98 package of program.

Keywords: Armchair Nanotube, Density Functional Theory, Nuclear Quadrupole Resonance.

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Authors: Debesh R. Roy

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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 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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Authors: Sanwu Wang, Hongli Dang, Wenhua Xue, Darwin Shields, Xin Liu, Friederike C. Jentoft, Daniel E. Resasco

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The bonding configuration and the heat of adsorption of a furfural molecule on the Pd(111) surface were determined by ab initio density-functional-theory calculations. The dynamics of pure liquid water, the liquid-solid interface formed by liquid water and the Pd(111) surface, as well as furfural at the water-Pd interface, were investigated by ab initio molecular dynamics simulations at finite temperatures. Calculations and simulations suggest that the bonding configurations at the water-Pd interface promote decarbonylation of furfural.

Keywords: Ab initio molecular dynamics simulations, bio-fuels, density functional theory, liquid-solid interfaces.

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Authors: M. Babaeipour, M. Vejdanihemmat

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Optical properties of bulk and thin film of 1H-CaAlSi for two directions (1,0,0) and (0,0,1) were studied. The calculations are carried out by Density Functional Theory (DFT) method using full potential. GGA approximation was used to calculate exchange-correlation energy. The calculations are performed by WIEN2k package. The results showed that the absorption edge is shifted backward 0.82eV in the thin film than the bulk for both directions. The static values of the real part of dielectric function for four cases were obtained. The static values of the refractive index for four cases are calculated too. The reflectivity graphs have shown an intensive difference between the reflectivity of the thin film and the bulk in the ultraviolet region.

Keywords: 1H-CaAlSi, absorption, bulk, optical, thin film.

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Authors: Ni Ni Soe , Masahiro Nakagawa

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Functional near infrared spectroscopy (fNIRS) is a practical non-invasive optical technique to detect characteristic of hemoglobin density dynamics response during functional activation of the cerebral cortex. In this paper, fNIRS measurements were made in the area of motor cortex from C4 position according to international 10-20 system. Three subjects, aged 23 - 30 years, were participated in the experiment. The aim of this paper was to evaluate the effects of different motor activation tasks of the hemoglobin density dynamics of fNIRS signal. The chaotic concept based on deterministic dynamics is an important feature in biological signal analysis. This paper employs the chaotic properties which is a novel method of nonlinear analysis, to analyze and to quantify the chaotic property in the time series of the hemoglobin dynamics of the various motor imagery tasks of fNIRS signal. Usually, hemoglobin density in the human brain cortex is found to change slowly in time. An inevitable noise caused by various factors is to be included in a signal. So, principle component analysis method (PCA) is utilized to remove high frequency component. The phase pace is reconstructed and evaluated the Lyapunov spectrum, and Lyapunov dimensions. From the experimental results, it can be conclude that the signals measured by fNIRS are chaotic.

Keywords: Chaos, hemoglobin, Lyapunov spectrum, motorimagery, near infrared spectroscopy (NIRS), principal componentanalysis (PCA).

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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: Leyla Safaie Kouchaksaraie

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In this project electrical and optical properties of BaZrO3 have been accomplished through the full-potential linear augmented plane wave (FP-LAPW) by applying Wein2k software. In this study band structure, density of state, gap energy, refractive index and optical conduction have been studied. The results of calculations show that BaZrO3 is an insulator with an indirect gap in which 3.2 ev and studied refractive index equal 2.07. These results are in accordance with the ones obtained in experimental researches.

Keywords: Density Functional Theory (DFT), Full PotentialLinearized Augmented Plane Wave (Fp-LAPW), GeneralizedGradient Approximation (GGA), Linearized Augmented Plane Wave(LAPW), Local Density Approximation (LDA)

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Authors: T. Zergoug, S.H. Abaidia, A. Nedjar, M. Y. Mokeddem

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Physical properties of uranium dinitride (UN2) were investigated in detail using first principle calculations based on density functional theory (DFT). To study the strong correlation effects due to 5f uranium valence electrons, the on-site coulomb interaction correction U via the Hubbard-like term (DFT+U) was employed. The UN2 structural, mechanical and thermodynamic properties were calculated within DFT and Various U of DFT+U approach. The Perdew–Burke–Ernzerhof (PBE.5.2) version of the generalized gradient approximation (GGA) is used to describe the exchange-correlation with the projector-augmented wave (PAW) pseudo potentials. A comparative study shows that results are improved by using the Hubbard formalism for a certain U value correction like the structural parameter. For some physical properties the variation versus Hubbard-U is strong like Young modulus but for others it is weakly noticeable such as bulk modulus. We noticed also that from U=7.5 eV, elastic results don’t agree with the cubic cell because of the C44 values which turn out to be negative.

Keywords: Ab initio, bulk modulus, DFT, DFT + U.

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

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

Keywords: ZnO, Density functional theory, Diluted magnetic semiconductors, Ferromagnetic materials, FP-L(APW+lo).

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

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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: L. Zehtaban, D. Roller

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

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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: S. Jungsuttiwong, R. Tarsang, S. Pansay, T. Yakhantip, V. Promarak, T. Sudyoadsuk, T. Kaewin, S. Saengsuwan, S. Namuangrak

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In this paper, four carbazole-based D-D-π-A organic dyes code as CCT2A, CCT3A, CCT1PA and CCT2PA were reported. A series of these organic dyes containing identical donor and acceptor group but different π-system. The effect of replacing of thiophene by phenyl thiophene as π-system on the physical properties has been focused. The structural, energetic properties and absorption spectra were theoretically investigated by means of Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT). The results show that nonplanar conformation due to steric hindrance in donor part (cabazolecarbazole unit) of dye molecule can prevent unfavorable dye aggregation. By means of the TD-DFT method, the absorption spectra were calculated by B3LYP and BHandHLYP to study the affect of hybrid functional on the excitation energy (Eg). The results revealed the increasing of thiophene units not only resulted in decreasing of Eg, but also found the shifting of absorption spectra to higher wavelength. TD-DFT/BHandHLYP calculated results are more strongly agreed with the experimental data than B3LYP functions. Furthermore, the adsorptions of CCT2A and CCT3A on the TiO2 anatase (101) surface were carried out by mean of the chemical periodic calculation. The result exhibit the strong adsorption energy. The calculated results provide our new organic dyes can be effectively used as dye for Dye Sensitized Solar Cell (DSC).

Keywords: Dye-Sensitized Solar cell, Carbarzole, TD-DFT, D-D-π-A organic dye

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Authors: Yasuo Obikane

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

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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: Karandeep Singh, Baibing Li

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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: M. Seifi, A. Ghasemi, M. Khosravi, M. Salimi, S. Jahandideh, J. Sherizadeh, F. S. Hashemizadeh, R. Khodaei

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Atherosclerosis is the condition in which an artery wall thickens as the result of a build-up of fatty materials such as cholesterol. It is a syndrome affecting arterial blood vessels, a chronic inflammatory response in the walls of arteries, in large part due to the accumulation of macrophage white blood cells and promoted by low density (especially small particle) lipoproteins (plasma proteins that carry cholesterol and triglycerides) without adequate removal of fats and cholesterol from the macrophages by functional high density lipoproteins (HDL). It is commonly referred to as a hardening or furring of the arteries. It is caused by the formation of multiple plaques within the arteries.

Keywords: Arterial blood vessels, atherosclerosis, cholesterol.

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Authors: Jie Sun, Guoyou Yin, Xianqing Zhang, Qiusheng She, Zhaohui Xie, Lanying Chen, Anfang Zhao

Abstract:

To assess the effects of functional protein on osteoblast, Large quantity of high-purity osteoblasts had been cultivated successfully by adopting sequential enzyme digestion. The growth curve of osteoblasts was protracted by cell counting. Proliferation of osteoblasts was assessed by MTT colorimetry. The experimental results show the functional protein can enhance proliferation, the properties of adhesion and discuss the effect of osteopontin on osteoblast.

Keywords: functional protein, osteoblast, MTT

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Authors: Liu Ping

Abstract:

In this paper, for an arbitrary multiplicative functional f from the set of all upper triangular fuzzy matrices to the fuzzy algebra, we prove that there exist a multiplicative functional F and a functional G from the fuzzy algebra to the fuzzy algebra such that the image of an upper triangular fuzzy matrix under f can be represented as the product of all the images of its main diagonal elements under F and other elements under G.

Keywords: Multiplicative functional, triangular fuzzy matrix, fuzzy addition operation, fuzzy multiplication operation.

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Authors: Ephraim Gower, Thato Tsalaile, Monageng Kgwadi, Malcolm Hawksford.

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In this paper, the statistical properties of filtered or convolved signals are considered by deriving the resulting density functions as well as the exact mean and variance expressions given a prior knowledge about the statistics of the individual signals in the filtering or convolution process. It is shown that the density function after linear convolution is a mixture density, where the number of density components is equal to the number of observations of the shortest signal. For circular convolution, the observed samples are characterized by a single density function, which is a sum of products.

Keywords: Circular Convolution, linear Convolution, mixture density function.

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Authors: Soon-Mo Jung

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The functional equation f(3x) = 4f(3x-3)+f(3x- 6) will be solved and its Hyers-Ulam stability will be also investigated in the class of functions f : R → X, where X is a real Banach space.

Keywords: Functional equation, Lucas sequence of the first kind, Hyers-Ulam stability.

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Authors: Pankaj, Sonia R. Bansal

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Creep stresses and strain rates have been obtained for a thin rotating disc having variable density with inclusion by using Seth-s transition theory. The density of the disc is assumed to vary radially, i.e. ( ) 0 ¤ü ¤ü r/b m - = ; ¤ü 0 and m being real positive constants. It has been observed that a disc, whose density increases radially, rotates at higher angular speed, thus decreasing the possibility of a fracture at the bore, whereas for a disc whose density decreases radially, the possibility of a fracture at the bore increases.

Keywords: Elastic-Plastic, Inclusion, Rotating disc, Stress, Strain rates, Transition, variable density.

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Authors: Aly Farag, Ayman El-Baz, Refaat Mohamed

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In this paper we present a novel approach for density estimation. The proposed approach is based on using the logistic regression model to get initial density estimation for the given empirical density. The empirical data does not exactly follow the logistic regression model, so, there will be a deviation between the empirical density and the density estimated using logistic regression model. This deviation may be positive and/or negative. In this paper we use a linear combination of Gaussian (LCG) with positive and negative components as a model for this deviation. Also, we will use the expectation maximization (EM) algorithm to estimate the parameters of LCG. Experiments on real images demonstrate the accuracy of our approach.

Keywords: Logistic regression model, Expectationmaximization, Segmentation.

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