Search results for: physical-chemical properties

Authors: Pei. P. Tan, Don. U.A. Galagedera, Elizabeth A.Maharaj

Abstract:

This paper examines predictability in stock return in developed and emergingmarkets by testing long memory in stock returns using wavelet approach. Wavelet-based maximum likelihood estimator of the fractional integration estimator is superior to the conventional Hurst exponent and Geweke and Porter-Hudak estimator in terms of asymptotic properties and mean squared error. We use 4-year moving windows to estimate the fractional integration parameter. Evidence suggests that stock return may not be predictable indeveloped countries of the Asia-Pacificregion. However, predictability of stock return insome developing countries in this region such as Indonesia, Malaysia and Philippines may not be ruled out. Stock return in the Thailand stock market appears to be not predictable after the political crisis in 2008.

Keywords: Asia-Pacific stock market, long-memory, return predictability, wavelet

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Authors: Linghui Zhu, Junjie Gu

Abstract:

Thermal-driven refrigeration systems have attracted increasing research and development interest in recent years. These systems do not cause ozone depletion and can reduce demand on electricity. The main objective of this work is to perform theoretical analyses of a thermal-driven refrigeration system using a new sorbent-sorptive pair as the working pair. The active component of sorbent is sodium thiocyanate (NaSCN). Ammonia (NH3) is chosen as sorptive. Based on the thermodynamic properties of the working solution, a mathematical model is introduced to analyze the system characteristics and performance. The results are used to compare with other thermal-driven refrigeration systems. It is shown that the advantages provided by this system over other absorption units include lower generator and evaporator temperatures, a higher coefficient of performance (COP). The COP is about 10 percent higher than the ones for the NH3-H2O system working at the same conditions.

Keywords: Absorption; Ammonia-Sodium thiocyanate, Exergy, coefficient of performance (COP)

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Authors: Amir M. Alani, Morteza Aboutalebi

Abstract:

This paper in essence presents comparative experimental data on the mechanical performance of steel and synthetic fibre-reinforced concrete under compression, tensile split and flexure. URW1050 steel fibre and HPP45 synthetic fibre, both with the same concrete design mix, have been used to make cube specimens for a compression test, cylinders for a tensile split test and beam specimens for a flexural test. The experimental data demonstrated steel fibre reinforced concrete to be stronger in flexure at early stages, whilst both fibre reinforced concrete types displayed comparatively the same performance in compression, tensile splitting and 28-day flexural strength. In terms of post-crack controlHPP45 was preferable.

Keywords: Steel Fibre, Synthetic Fibre, Fibre Reinforced Concrete, Failure, Ductility, Experimental Study.

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Authors: Sergio Pissanetzky

Abstract:

The ability of the brain to organize information and generate the functional structures we use to act, think and communicate, is a common and easily observable natural phenomenon. In object-oriented analysis, these structures are represented by objects. Objects have been extensively studied and documented, but the process that creates them is not understood. In this work, a new class of discrete, deterministic, dissipative, host-guest dynamical systems is introduced. The new systems have extraordinary self-organizing properties. They can host information representing other physical systems and generate the same functional structures as the brain does. A simple mathematical model is proposed. The new systems are easy to simulate by computer, and measurements needed to confirm the assumptions are abundant and readily available. Experimental results presented here confirm the findings. Applications are many, but among the most immediate are object-oriented engineering, image and voice recognition, search engines, and Neuroscience.

Keywords: AI, artificial intelligence, complex system, object oriented, OO, refactoring.

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Authors: S. Gupta, R. Chadha

Abstract:

Five crystal modifications of water insoluble artesunate were generated by recrystallizing it from various solvents with improved physicochemical properties. These generated crystal forms were characterized to select the most potent and soluble form. SEM of all the forms showed changes in external shape leading them to be different morphologically. DSC thermograms of Form III and Form V showed broad endotherm peaks at 83.04oC and 76.96oC prior to melting fusion of drug respectively. Calculated weight loss in TGA revealed that Form III and Form V are methanol and acetone solvates respectively. However, few additional peaks were appeared in XRPD pattern in these two solvate forms. All forms exhibit exothermic behavior in buffer and two solvates display maximum ease of molecular release from the lattice. Methanol and acetone solvates were found to be most soluble forms and exhibited higher antimalarial efficacy showing higher survival rate (83.3%) after 30 days.

Keywords: Artesunate, Crystal modifications, in vivo studies, Recrystallization.

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Authors: Dimitrios Koukopoulos

Abstract:

In this work, we study the impact of dynamically changing link slowdowns on the stability properties of packetswitched networks under the Adversarial Queueing Theory framework. Especially, we consider the Adversarial, Quasi-Static Slowdown Queueing Theory model, where each link slowdown may take on values in the two-valued set of integers {1, D} with D > 1 which remain fixed for a long time, under a (w, ¤ü)-adversary. In this framework, we present an innovative systematic construction for the estimation of adversarial injection rate lower bounds, which, if exceeded, cause instability in networks that use the LIS (Longest-in- System) protocol for contention-resolution. In addition, we show that a network that uses the LIS protocol for contention-resolution may result in dropping its instability bound at injection rates ¤ü > 0 when the network size and the high slowdown D take large values. This is the best ever known instability lower bound for LIS networks.

Keywords: Network stability, quality of service, adversarial queueing theory, greedy scheduling protocols.

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Authors: Hemalan Nambier a/l Vijiyan, Agileswari K. Ramasamy, Au Mau Teng, Syed Khaleel Ahmed

Abstract:

Small signal stability causes small perturbations in the generator that can cause instability in the power network. It is generally known that small signal stability are directly related to the generator and load properties. This paper examines the effects of generator input variations on power system oscillations for a small signal stability study. Eigenvaules and eigenvectors are used to examine the stability of the power system. The dynamic power system's mathematical model is constructed and thus calculated using load flow and small signal stability toolbox on MATLAB. The power system model is based on a 3-machine 9-bus system that was modified to suit this study. In this paper, Participation Factors are a means to gauge the effects of variation in generation with other parameters on the network are also incorporated.

Keywords: Eigen-analysis, generation modeling, participationfactor, small signal stability.

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Authors: Ahmed Amin Mousa, Mona Yacoub

Abstract:

This study depends on tracking children style through what they have drawn after being introduced to 16 visual content through National Geographic Abu Dhabi Channel programs and the study of the changing features in their drawings before applying the visual act with them. The researchers used Goodenough-Harris Test to analyse children drawings and to extract the features which changed in their drawing before and after the visual content. The results showed a positive change especially in the shapes of animals and their properties. Children become more aware of animals’ shapes. The study sample was 220 kindergarten children divided into 130 girls and 90 boys at the Orman Experimental Language School in Dokki, Giza, Egypt. The study results showed an improvement in children drawing with 85% than they were before watching videos.

Keywords: National Geographic, children drawing, kindergarten, Goodenough-Harris Test.

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Authors: Elham Zamiri

Abstract:

In this research, we have focused on numeral simulation of a fuel rod in order to examine distribution of heat temperature in components of fuel rod by Fluent software by providing steady state, single phase fluid flow, frequency heat flux in a fuel rod in nuclear reactor to numeral simulation. Results of examining different layers of a fuel rod consist of fuel layer, gap, pod, and fluid cooling flow, also examining thermal properties and fluids such as heat transition rate and pressure drop. The obtained results through analytical method and results of other sources have been compared and have appropriate correspondence. Results show that using heavy water as cooling fluid along with few layers of gas and pod have the ability of reducing the temperature from above 300 ^◦C to 70 ^◦C. This investigation is developable for any geometry and material used in the nuclear reactor.

Keywords: Nuclear fuel fission, numberal simulation, fuel rod, reactor, fluent software.

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Authors: Vipin Saini, Sunil Kamboj, Suman Bala, A. Pandurangan

Abstract:

The present invention relates to multiple-unit tablet dosage forms, which is composed of several subunits (multiparticulates/pellets). Each small multiparticulate further composed of many layers. Some layer contains drug substance; others are rate controlling polymer. The resulting multiple-unit tablet dosage forms of pantoprazole were satisfactory fabricated. Pelletization technique has some advantages over coated tablet formulation. In coated tablet the coating may be damaged and a pinhole possibly formed that would result in increased release of drug in stomach and may be deactivated in stomach juices. If the coat of some pellets may be damaged that would not affect the release properties of the multiple-unit tablet. Hence they are beneficial in this aspect. The results confirmed the successful preparation of stable and bioequivalent once daily controlled release multiple-unit tablets of pantoprazole.

Keywords: Controlled release, multiple unit tablets, pantoprazole, pelletization.

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Authors: Omar.S. Qaftan, T. T. Sabbagh

Abstract:

This paper studies the free-field response by adopting a flexible membrane container as soil boundary for experimental shaking table tests. The influence of the soil container boundary on the soil behaviour and the dynamic soil properties under seismic effect were examined. A flexible container with 1/50 scale factor was adopted in the experimental tests, including construction, instrumentation, and determination of the results of dynamic tests on a shaking table. Horizontal face displacements and accelerations were analysed to determine the influence of the container boundary on the performance of the soil. The outputs results show that the flexible boundary container allows more displacement and larger accelerations. The soil in a rigid wall container cannot deform as similar as the soil in the real field does. Therefore, the response of flexible container tested is believed to be more reliable for soil boundary than that in the rigid container.

Keywords: Soil, boundary, seismic, earthquake, ground motion.

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Authors: Wisutmethangoon S., Denmud N., Sikong L.

Abstract:

The fabrication of porous NiTi shape memory alloys (SMAs) from elemental powder compacts was conducted by selfpropagating high temperature synthesis (SHS). Effects of the preheating temperature and the chamber pressure on the combustion characteristics as well as the final morphology and the composition of products were studied. The samples with porosity between 56.4 and 59.0% under preheating temperature in the range of 200-300°C and Ar-gas chamber pressure of 138 and 201 kPa were obtained. The pore structures were found to be dissimilar only in the samples processed with different preheating temperature. The major phase in the porous product is NiTi with small amounts of secondary phases, NiTi2 and Ni4Ti3. The preheating temperature and the chamber pressure have very little effect on the phase constituent. While the combustion temperature of the sample was notably increased by increasing the preheating temperature, they were slightly changed by varying the chamber pressure.

Keywords: Combustion synthesis, porous materials, self propagating high temperature synthesis, shape memory alloy.

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Authors: A. V. Trukhanov, S. V. Trukhanov, L. V. Panina, V. G. Kostishin, V. A. Turchenko

Abstract:

It has been shown that BaFe₁₂O₁₉ is a perspective room-temperature multiferroic material. A large spontaneous polarization was observed for the BaFe₁₂O₁₉ ceramics revealing a clear ferroelectric hysteresis loop. The maximum polarization was estimated to be approximately 11.8 μC/cm². The FeO₆ octahedron in its perovskite-like hexagonal unit cell and the shift of Fe³⁺ off the center of octahedron are suggested to be the origin of the polarization in BaFe₁₂O₁₉. The magnetic field induced electric polarization has been also observed in the doped BaFe_12-x-δSc_xM_δO₁₉ (δ=0.05) at 10 K and in the BaSc_xFe_12−xO₁₉ and SrSc_xFe_12−xO₁₉ (x = 1.3–1.7) M-type hexaferrites. The investigated BaFe_12-xD_xO₁₉ (x=0.1, D-Al³⁺, In³⁺) samples have been obtained by two-step “topotactic” reactions. The powder neutron investigations of the samples were performed by neutron time of flight method at High Resolution Fourier Diffractometer.

Keywords: Substituted hexaferrites, ferrimagnetics, ferroelectrics, neutron powder diffraction, crystal and magnetic structures.

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Authors: J. Kundrák, I. Sztankovics, K. Gyáni

Abstract:

In addition to the increase of the material removal rate or surface rate, or the improvement of the surface quality, which are the main aims of the development of manufacturing technology, a growing number of other manufacturing requirements have appeared in the machining of workpiece surfaces. Among these it is becoming increasingly dominant to generate a surface topography in finishing operations which meets more closely the needs of operational requirements.

These include the examination of the surface periodicity and/or ensuring that the twist-structure values are within the limits (or even preventing its occurrence) in specified cases such as on the sealing surfaces of rotating shafts or on the inside working surfaces of needle roller bearings. In the view of the measurement the twist has different parameters from surface roughness, which must be determined for the machining procedures. Therefore in this paper the alteration of the theoretical values of the parameters determining twist structure are studied as a function of the kinematic properties.

Keywords: Kinematic parameters, rotational turning, surface topography, twist structure

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Authors: A.R.Tahmasebi Birgani, M.Hosseinjani Zamenjani, M.R.Isvandzibaei

Abstract:

Study is on the vibration of thin cylindrical shells made of a functionally gradient material (FGM) composed of stainless steel and nickel is presented. The effects of the FGM configuration are studied by studying the frequencies of FG cylindrical shells. In this case FG cylindrical shell has Nickel on its inner surface and stainless steel on its outer surface. The study is carried out based on third order shear deformation shell theory. The objective is to study the natural frequencies, the influence of constituent volume fractions and the effects of configurations of the constituent materials on the frequencies. The properties are graded in the thickness direction according to the volume fraction power-law distribution. Results are presented on the frequency characteristics, the influence of the constituent various volume fractions on the frequencies.

Keywords: Nickel, Stainless Steel, Cylindrical shell.

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Authors: Xingxun Li, Xianfeng Fan

Abstract:

Multiphase flow transport in porous medium is very common and significant in science and engineering applications. For example, in CO2 Storage and Enhanced Oil Recovery processes, CO2 has to be delivered to the pore spaces in reservoirs and aquifers. CO2 storage and enhance oil recovery are actually displacement processes, in which oil or water is displaced by CO2. This displacement is controlled by pore size, chemical and physical properties of pore surfaces and fluids, and also pore wettability. In this study, a technique was developed to measure the pressure profile for driving gas/liquid to displace water in pores. Through this pressure profile, the impact of pore size on the multiphase flow transport and displacement can be analyzed. The other rig developed can be used to measure the static and dynamic pore wettability and investigate the effects of pore size, surface tension, viscosity and chemical structure of liquids on pore wettability.

Keywords: Enhanced oil recovery, Multiphase flow, Pore size, Pore wettability

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Authors: S. Chokri

Abstract:

Load modeling is one of the central functions in power systems operations. Electricity cannot be stored, which means that for electric utility, the estimate of the future demand is necessary in managing the production and purchasing in an economically reasonable way. A majority of the recently reported approaches are based on neural network. The attraction of the methods lies in the assumption that neural networks are able to learn properties of the load. However, the development of the methods is not finished, and the lack of comparative results on different model variations is a problem. This paper presents a new approach in order to predict the Tunisia daily peak load. The proposed method employs a computational intelligence scheme based on the Fuzzy neural network (FNN) and support vector regression (SVR). Experimental results obtained indicate that our proposed FNN-SVR technique gives significantly good prediction accuracy compared to some classical techniques.

Keywords: Neural network, Load Forecasting, Fuzzy inference, Machine learning, Fuzzy modeling and rule extraction, Support Vector Regression.

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Authors: Orose Rugchati, Khumthong Mahawongwiriya, Kanita Thanacharoenchanaphas

Abstract:

Yam starch obtained from the water yam (munlued) by the wet milling process was studied for some physicochemical properties. Yam starch film was prepared by casting using glycerol as a plasticizer. The effect of different glycerol (1.30, 1.65 and 2.00g/100g of filmogenic solution) and starch concentrations (3.30, 3.65 and 4.00g /100g of filmogenic solution) were evaluated on some characteristics of the film. The temperature for obtaining the gelatinized starch solution was 70-80°C and then dried at 45°C for 4 hours. The resulting starch from munlued granular morphology was triangular and the average size of the granule was 26.68 μm. The amylose content by colorimetric method was 26 % and the gelatinize temperature was 70-80°C. The appearance of the film was smooth, transparent, and glossy with average moisture content of 25.96% and thickness of 0.01mm. Puncture deformation and flexibility increased with glycerol content. The starch and glycerol concentration were a significant factor of the yam starch film characteristics. Yam starch film can be described as a biofilm providing many applications and developments with the advantage of biodegradability.

Keywords: Characteristics of Biodegradable film, yam starch, Dioscoreaalata, substitute, Thailand.

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Authors: M. Mlhem

Abstract:

Geotechnical engineers face many problematic soils upon construction and they have the choice for replacing these soils with more appropriate soils or attempting to improve the engineering properties of the soil through a suitable soil stabilization technique. Mostly, improving soils is environmental, easier and more economical than other solutions. Stabilization soils technique is applied by introducing a cementing agent or by injecting a substance to fill the pore volume. Chemical stabilizers are divided into two groups: traditional agents such as cement or lime and non-traditional agents such as polymers. This paper studies the effect of epoxy additives on the compression strength of four types of soil and then compares with the effect of cement on the compression strength for the same soils. Overall, the epoxy additives are more effective in increasing the strength for different types of soils regardless its classification. On the other hand, there was no clear relation between studied parameters liquid limit, passing No.200, unit weight and between the strength of samples for different types of soils.

Keywords: Additives, clay, compression strength, epoxy, stabilization.

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Authors: M.R.Alinaghizadehand, M.R.Isvandzibaei

Abstract:

Study of the vibration cylindrical shells made of a functionally gradient material (FGM) composed of stainless steel and nickel is important. Material properties are graded in the thickness direction of the shell according to volume fraction power law distribution. The objective is to study the natural frequencies, the influence of constituent volume fractions and the effects of boundary conditions on the natural frequencies of the FG cylindrical shell. The study is carried out using third order shear deformation shell theory. The governing equations of motion of FG cylindrical shells are derived based on shear deformation theory. Results are presented on the frequency characteristics, influence of constituent volume fractions and the effects of clampedclamped boundary conditions.

Keywords: Vibration, FGM, Cylindrical shell, Hamilton's principle.

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Authors: V. Masilamani, D.K. Sheena Christy, D.G. Thomas

Abstract:

Image synthesis is an important area in image processing. To synthesize images various systems are proposed in the literature. In this paper, we propose a bio-inspired system to synthesize image and to study the generating power of the system, we define the class of languages generated by our system. We call image as array in this paper. We use a primitive called iso-array to synthesize image/array. The operation is double splicing on iso-arrays. The double splicing operation is used in DNA computing and we use this to synthesize image. A comparison of the family of languages generated by the proposed self restricted double splicing systems on iso-arrays with the existing family of local iso-picture languages is made. Certain closure properties such as union, concatenation and rotation are studied for the family of languages generated by the proposed model.

Keywords: DNA computing, splicing system, iso-picture languages, iso-array double splicing system, iso-array self splicing.

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Authors: Dimitrios Koukopoulos

Abstract:

In this work, we study the impact of dynamically changing link slowdowns on the stability properties of packetswitched networks under the Adversarial Queueing Theory framework. Especially, we consider the Adversarial, Quasi-Static Slowdown Queueing Theory model, where each link slowdown may take on values in the two-valued set of integers {1, D} with D > 1 which remain fixed for a long time, under a (w, p)-adversary. In this framework, we present an innovative systematic construction for the estimation of adversarial injection rate lower bounds, which, if exceeded, cause instability in networks that use the LIS (Longest-in- System) protocol for contention-resolution. In addition, we show that a network that uses the LIS protocol for contention-resolution may result in dropping its instability bound at injection rates p > 0 when the network size and the high slowdown D take large values. This is the best ever known instability lower bound for LIS networks.

Keywords: Parallel computing, network stability, adversarial queuing theory, greedy scheduling protocols.

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Authors: Naser Ojaroudi Parchin, Atta Ullah, Haleh Jahanbakhsh Basherlou, Raed A. Abd-Alhameed, Peter S. Excell

Abstract:

A design of beam-steerable antenna array for the future cellular communication (5G) is presented. The proposed design contains eight elements of compact end-fire antennas arranged on the top edge of smartphone printed circuit board (PCB). Configuration of the antenna element consists of the conductive patterns on the top and bottom copper foil layers and a substrate layer with a via-hole. The simulated results including input-impedance and also fundamental radiation properties have been presented and discussed. The impedance bandwidth (S₁₁ ≤ -10 dB) of the antenna spans from 17.5 to 21 GHz (more than 3 GHz bandwidth) with a resonance at 19 GHz. The antenna exhibits end-fire (directional) radiation beams with wide-angle scanning property and could be used for the future 5G beam-forming. Furthermore, the characteristics of the array design in the vicinity of user-hand are studied.

Keywords: Beam-steering, end-fire radiation mode, mobile-phone antenna, phased array.

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Authors: J. L. Liu, L. Wang, B. Zhu, J. Zhou, W. D. Gao

Abstract:

Fabric textures are very common in our daily life. However, the representation of fabric textures has never been explored from neuroscience view. Theoretical studies suggest that primary visual cortex (V1) uses a sparse code to efficiently represent natural images. However, how the simple cells in V1 encode the artificial textures is still a mystery. So, here we will take fabric texture as stimulus to study the response of independent component analysis that is established to model the receptive field of simple cells in V1. We choose 140 types of fabrics to get the classical fabric textures as materials. Experiment results indicate that the receptive fields of simple cells have obvious selectivity in orientation, frequency and phase when drifting gratings are used to determine their tuning properties. Additionally, the distribution of optimal orientation and frequency shows that the patch size selected from each original fabric image has a significant effect on the frequency selectivity.

Keywords: Fabric Texture, Receptive Filed, Simple Cell, Spare Coding.

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Authors: Tariq T. Darabseh

Abstract:

The transient thermoelastic response of thick hollow cylinder made of functionally graded material under thermal loading is studied. The generalized coupled thermoelasticity based on the Green-Lindsay model is used. The thermal and mechanical properties of the functionally graded material are assumed to be varied in the radial direction according to a power law variation as a function of the volume fractions of the constituents. The thermal and elastic governing equations are solved by using Galerkin finite element method. All the finite element calculations were done by using commercial finite element program FlexPDE. The transient temperature, radial displacement, and thermal stresses distribution through the radial direction of the cylinder are plotted.

Keywords: Finite element method, thermal stresses, Green-Lindsay theory, functionally graded material.

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Authors: Yury Nikulin

Abstract:

A multicriteria linear programming problem with integer variables and parameterized optimality principle "from lexicographic to Slater" is considered. A situation in which initial coefficients of penalty cost functions are not fixed but may be potentially a subject to variations is studied. For any efficient solution, appropriate measures of the quality are introduced which incorporate information about variations of penalty cost function coefficients. These measures correspond to the so-called stability and accuracy functions defined earlier for efficient solutions of a generic multicriteria combinatorial optimization problem with Pareto and lexicographic optimality principles. Various properties of such functions are studied and maximum norms of perturbations for which an efficient solution preserves the property of being efficient are calculated.

Keywords: Stability and accuracy, multicriteria optimization, lexicographic optimality.

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Authors: M. Jahangiri Lahkani, Gh. Ghassemi, N. Sohrabi, N. Rasooli

Abstract:

Geometry optimizations of metal complexes of Salen(bis(Salicylidene)1,2-ethylenediamine) were carried out at HF and DFT methods employing Lanl2DZ basis set. In this work structural, energies, bond lengths and other physical properties between Mn2+,Cu2+ and Ni2+ ions coordinated by salen–type ligands are examined. All calculations were performed using Gaussian 98W program series. To investigate local aromaticities, NICS were calculated at all centers of rings. The higher the band gap indicating a higher global aromaticity. The possible binding energies have been evaluated. We have evaluated Frequencies and Zero-point energy with freq calculation. The NICS(Nucleous Independent Chemical Shift) Results show Ni(II) complexes are antiaromatic and aromaticites of Mn(II) complexes are larger than Cu(II) complexes. The energy Results show Cu(II) complexes are stability than Mn(II) and Ni(II) complexes.

Keywords: Frequency Calculation, Hartree-Fock (HF), Nucleous Independent Chemical Shift (NICS), Salen(bis(Salicylidene)1, 2-ethylenediamine).

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Authors: Mary L. G. S. Senna, Veruska, C. Dutra, Jr., Keity L. F. Oliveira, Patrícia A. Santos, Alana C. M. Santana

Abstract:

Environmental impacts are the changes in the physical, chemical or biological properties of natural areas that are most often caused by human actions on the environment and which have consequences for human health, society and the elements of nature. The identification of the environmental impacts is important so that they are mitigated, and above all that the mitigating measures are applied in the area. This work aims to identify the environmental impacts generated in the Praia do Caju area in the city of Palmas/Brazil and show that the lack of structure on the beach intensifies the environmental impacts. The present work was carried out having as parameter, the typologies of exploratory and descriptive and quantitative research through a matrix of environmental impacts through direct observation and registration. The study took place during the holidays from August to December 2016 and photographic record of impacts. From the collected data it was possible to verify that Caju beach suffers constant degradation due to irregular deposition.

Keywords: Leisure, tourism, environmental impacts, Brazil.

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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: A. S. Kipcak, P. Gurses, E. Moroydor Derun, S. Piskin

Abstract:

Borate minerals have attracted considerable attention in the past years due to their structural chemistry and mechanical properties in several industries. Recently, increasing attention has been paid to the use of; synthetically produced magnesium borates as catalysts reinforcing material for plastics, the conversion of hydrocarbons, electro-conductive treating agent, anti-wear and anti-corrosion materials. Magnesium borates can be synthesized by several methods such as; hydrothermal and solid-state (thermal) processes. In this study the hydrothermal production method was applied at the modest temperature of 80C along with convenient crystal growth. Using MgCl2.6H2O, H3BO3, and NaOH as starting materials, 30, 60, 120, 240 minutes of reaction times were studied. After all, the crystal structure and the morphology of the products were examined by X-Ray Diffraction (XRD) and Fourier Transform Infrared Spectroscopy (FT-IR). As a result the forms of Admontite and Mcallisterite minerals were synthesized.

Keywords: FT-IR, hydrothermal method, magnesium borates, XRD.

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