Search results for: stable isotopes

Authors: Jae-Hong Kwon, Myung-Ho Chung, Tae-Yeon Oh, Hyeon-Seok Bae, Byeong-Kwon Ju

Abstract:

End-substitution of quarterthiophene and sexithiophene with hexyl groups leads to highly soluble conjugated oligomers,DZ-dihexylquarterthiophene (DH-4T) and DZ-dihexylsexithiophene (DH-6T). We have characterized these oligomers for optical and electrical properties. We fabricated an organic thin film transistor (OTFT) using the above two air-stable p-type organic semiconductor materials. We obtained a stable characteristic curve. The field effect mobility, Pwas calculated to be 3.2910-4 cm2/Vs for DH-6T based OTFT; while the DH-4T based OTFT had 1.8810-5 cm2/Vs.KeywordsOrganic thin film transistor, DZ-dihexylquarterthiophene, DZ-dihexylsexithiophene.

Keywords: Organic thin film transistor, DZ-dihexylquarterthiophene, DZ-dihexylsexithiophene.

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Authors: Midiya Khademi, Ali Nikoo, Shabnam Rahimnezhad Baghche Jooghi

Abstract:

Cardiovascular diseases (CVDs) are the main cause of death globally. Most CVDs can be prevented by avoiding habitual risk factors. Separate from the habitual risk factors, there are some inherent factors in each individual that can increase the risk potential of CVDs. Vessel shapes and geometry are influential factors, having great impact on the blood flow and the hemodynamic behavior of the vessels. In the present study, the influence of bifurcation angle on blood flow characteristics is studied. In order to approach this topic, by simplifying the details of the bifurcation, three models with angles 30°, 45°, and 60° were created, then by using CFD analysis, the response of these models for stable flow and pulsatile flow was studied. In the conducted simulation in order to eliminate the influence of other geometrical factors, only the angle of the bifurcation was changed and other parameters remained constant during the research. Simulations are conducted under dynamic and stable condition. In the stable flow simulation, a steady velocity of 0.17 m/s at the inlet plug was maintained and in dynamic simulations, a typical LAD flow waveform is implemented. The results show that the bifurcation angle has an influence on the maximum speed of the flow. In the stable flow condition, increasing the angle lead to decrease the maximum flow velocity. In the dynamic flow simulations, increasing the bifurcation angle lead to an increase in the maximum velocity. Since blood flow has pulsatile characteristics, using a uniform velocity during the simulations can lead to a discrepancy between the actual results and the calculated results.

Keywords: Coronary artery, cardiovascular disease, bifurcation, atherosclerosis, CFD, artery wall shear stress.

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Authors: Abdelheq Boukarkar, Omar Guermoua

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In this paper, we propose a miniaturized and wideband patch antenna for C-band applications. The antenna miniaturization is obtained by loading shorting vias along one patch edge. At the same time, the wideband performance is achieved by combining two resonances using one feed line. The measured results reveal that the antenna covers the frequency band 4.32 GHz to 6.52 GHz (41%) with a peak gain and a peak efficiency of 5.5 dBi and 87%, respectively. The antenna occupies a relatively small size of only 26 x 22 x 5.6 mm³, making it suitable for compact wireless devices requiring a stable unidirectional gain over a wide frequency range.

Keywords: Miniaturized antennas, patch antennas, stable gain, wideband antennas.

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Authors: Tasnuva Tamanna, Aimin Yu

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Application of nanoscience in biomedical field has come across as a new era. This study involves the synthesis of nano drug carrier with antibiotic loading. Based on the founding that polydopamine (PDA) nanoparticles could be formed via self-polymerization of dopamine at alkaline pH, one-step synthesis of rifampicin coupled polydopamine (PDA-R) nanoparticles was achieved by adding rifampicin into the dopamine solution. The successful yield of PDA nanoparticles with or without the presence of rifampicin during the polymerization process was characterized by scanning electron microscopy, Fourier transform infrared spectroscopy, and Raman spectroscopy. Drug loading was monitored by UV-vis spectroscopy and the loading efficiency of rifampicin was calculated to be 76%. Such highly capacious nano-reservoir was found very stable with little drug leakage at pH 3.

Keywords: Drug loading, nanoparticles, polydopamine, rifampicin.

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Authors: Toshinori Nawata

Abstract:

In this paper a nonlinear feedback control called augmented automatic choosing control (AACC) for a class of nonlinear systems with constrained input is presented. When designed the control, a constant term which arises from linearization of a given nonlinear system is treated as a coefficient of a stable zero dynamics. Parameters of the control are suboptimally selected by maximizing the stable region in the sense of Lyapunov with the aid of a genetic algorithm. This approach is applied to a field excitation control problem of power system to demonstrate the splendidness of the AACC. Simulation results show that the new controller can improve performance remarkably well.

Keywords: Augmented automatic choosing control, nonlinear control, genetic algorithm, zero dynamics.

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Authors: Toshinori Nawata

Abstract:

In this paper we consider a nonlinear feedback control called augmented automatic choosing control (AACC) using the gradient optimization automatic choosing functions for nonlinear systems. Constant terms which arise from sectionwise linearization of a given nonlinear system are treated as coefficients of a stable zero dynamics. Parameters included in the control are suboptimally selected by expanding a stable region in the sense of Lyapunov with the aid of the genetic algorithm. This approach is applied to a field excitation control problem of power system to demonstrate the splendidness of the AACC. Simulation results show that the new controller can improve performance remarkably well.

Keywords: augmented automatic choosing control, nonlinear control, genetic algorithm, zero dynamics.

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Authors: G. Saxena, D. Singh, M. Kaushik,

Abstract:

Inspired by the recent experiments [1]-[3] indicating unusual doubly magic nucleus 24O which lies just at the neutron drip-line and encouraged by the success of our relativistic mean-field (RMF) plus state dependent BCS approach for the description of the ground state properties of the drip-line nuclei [23]-[27], we have further employed this approach, across the entire periodic table, to explore the unusual shell closures in exotic nuclei. In our RMF+BCS approach the single particle continuum corresponding to the RMF is replaced by a set of discrete positive energy states for the calculations of pairing energy. Detailed analysis of the single particle spectrum, pairing energies and densities of the nuclei predict the unusual proton shell closures at Z = 6, 14, 16, 34, and unusual neutron shell closures at N = 6, 14, 16, 34, 40, 70, 112.

Keywords: Relativistic Mean Field theory, Magic Nucleus, Si isotopes, Shell Closure.

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Authors: Alireza Rezaei, Fatemeh Baharifard, Kourosh Parand

Abstract:

In this paper we improve the quasilinearization method by barycentric Lagrange interpolation because of its numerical stability and computation speed to achieve a stable semi analytical solution. Then we applied the improved method for solving the Fin problem which is a nonlinear equation that occurs in the heat transferring. In the quasilinearization approach the nonlinear differential equation is treated by approximating the nonlinear terms by a sequence of linear expressions. The modified QLM is iterative but not perturbative and gives stable semi analytical solutions to nonlinear problems without depending on the existence of a smallness parameter. Comparison with some numerical solutions shows that the present solution is applicable.

Keywords: Quasilinearization method, Barycentric lagrange interpolation, nonlinear ODE, fin problem, heat transfer.

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Authors: Jay D. Gatrell, Robert Q. Hanham, Jeff Worsham, Maureen McDorman

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This paper examines two policy spaces–the ARC and TVA–and their spatialized politics. The research observes that the regional concept informs public policy and can contribute to the formation of stable policy initiatives. Using the subsystem framework to understand the political viability of policy regimes, the authors conclude policy geographies that appeal to traditional definitions of regions are more stable over time. In contrast, geographies that fail to reflect pre-existing representations of space are engaged in more competitive subsystem politics. The paper demonstrates that the spatial practices of policy regions and their directional politics influence the political viability of programs. The paper concludes that policy spaces should institutionalize pre-existing geographies–not manufacture new ones.

Keywords: Agenda setting, politics, region.

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Authors: Toshinori Nawata

Abstract:

In this paper we consider a nonlinear feedback control called augmented automatic choosing control (AACC) for nonlinear systems with constrained input using weighted gradient optimization automatic choosing functions. Constant term which arises from linearization of a given nonlinear system is treated as a coefficient of a stable zero dynamics. Parameters of the control are suboptimally selected by maximizing the stable region in the sense of Lyapunov with the aid of a genetic algorithm. This approach is applied to a field excitation control problem of power system to demonstrate the splendidness of the AACC. Simulation results show that the new controller can improve performance remarkably well.

Keywords: Augmented automatic choosing control, nonlinear control, genetic algorithm, zero dynamics.

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Authors: Puntani Pongsumpun, I-Ming Tang

Abstract:

The most Malaria cases are occur along Thai-Mynmar border. Mathematical model for the transmission of Plasmodium falciparum and Plasmodium vivax malaria in a mixed population of Thais and migrant Burmese living along the Thai-Myanmar Border is studied. The population is separated into two groups, Thai and Burmese. Each population is divided into susceptible, infected, dormant and recovered subclasses. The loss of immunity by individuals in the infected class causes them to move back into the susceptible class. The person who is infected with Plasmodium vivax and is a member of the dormant class can relapse back into the infected class. A standard dynamical method is used to analyze the behaviors of the model. Two stable equilibrium states, a disease-free state and an epidemic state, are found to be possible in each population. A disease-free equilibrium state in the Thai population occurs when there are no infected Burmese entering the community. When infected Burmese enter the Thai community, an epidemic state can occur. It is found that the disease-free state is stable when the threshold number is less than one. The epidemic state is stable when a second threshold number is greater than one. Numerical simulations are used to confirm the results of our model.

Keywords: Basic reproduction number, Burmese, local stability, Plasmodium Vivax malaria.

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Authors: Wenjuan Du

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The phase compensation method was proposed based on the concept of the damping torque analysis (DTA). It is a method for the design of a PSS (power system stabilizer) to suppress local-mode power oscillations in a single-machine infinite-bus power system. This paper presents the application of the phase compensation method for the design of a PSS in a multi-machine power system. The application is achieved by examining the direct damping contribution of the stabilizer to the power oscillations. By using linearized equal area criterion, a theoretical proof to the application for the PSS design is presented. Hence PSS design in the paper is an example of stable tending control by localized method.

Keywords: Phase compensation method, power system small-signal stability, power system stabilizer.

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Authors: M. Alauddin, M. M. Hossain, M. N. Uddin, M. E. Haque

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An optimal design of a spur is the first requirement to make it sustainable and function properly. In view of that, a thorough understanding to the hydro- and morpho-dynamics due to spurs is essential. This paper presents a literature review on the effect of spurs to obtain the most recent design criteria. Perpendicular and upstream aligned impermeable spurs have large disturbances to flow and less stability because of strong vortices and associated scour. Downstream aligned spurs minimize scour holes, but there is a chance of strong return current which could be controlled allowing flow through them. A series arrangement of spurs is important to have the desired results with a special care for the first one. Several equations have been presented in the paper for predicting the scour depth. But, they have to be used carefully. Different flow environments developed by spurs are favorable for various aquatic species. However, it is important to maintain almost a stable flow condition providing stable spurs.

Keywords: Bed topography, flow pattern, scour, spur.

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Authors: Kholod M. Abu-Alnaja

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In this work, we derive two numerical schemes for solving a class of nonlinear partial differential equations. The first method is of second order accuracy in space and time directions, the scheme is unconditionally stable using Von Neumann stability analysis, the scheme produced a nonlinear block system where Newton-s method is used to solve it. The second method is of fourth order accuracy in space and second order in time. The method is unconditionally stable and Newton's method is used to solve the nonlinear block system obtained. The exact single soliton solution and the conserved quantities are used to assess the accuracy and to show the robustness of the schemes. The interaction of two solitary waves for different parameters are also discussed.

Keywords: Crank-Nicolson Scheme, Douglas Scheme, Partial Differential Equations

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Authors: R. Kongnuy., P. Pongsumpun

Abstract:

Mathematical models can be used to describe the transmission of disease. Dengue disease is the most significant mosquito-borne viral disease of human. It now a leading cause of childhood deaths and hospitalizations in many countries. Variations in environmental conditions, especially seasonal climatic parameters, effect to the transmission of dengue viruses the dengue viruses and their principal mosquito vector, Aedes aegypti. A transmission model for dengue disease is discussed in this paper. We assume that the human and vector populations are constant. We showed that the local stability is completely determined by the threshold parameter, 0 B . If 0 B is less than one, the disease free equilibrium state is stable. If 0 B is more than one, a unique endemic equilibrium state exists and is stable. The numerical results are shown for the different values of the transmission probability from vector to human populations.

Keywords: Dengue disease, mathematical model, season, threshold parameters.

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Authors: Pa Pa Lin

Abstract:

This research work is concerned with the eigenvalue problem for the integral operators which are obtained by linearization of a nonlocal evolution equation. The purpose of section II.A is to describe the nature of the problem and the objective of the project. The problem is related to the “stable solution" of the evolution equation which is the so-called “instanton" that describe the interface between two stable phases. The analysis of the instanton and its asymptotic behavior are described in section II.C by imposing the Green function and making use of a probability kernel. As a result , a classical Theorem which is important for an instanton is proved. Section III devoted to a study of the integral operators related to interface dynamics which concern the analysis of the Cauchy problem for the evolution equation with initial data close to different phases and different regions of space.

Keywords: Evolution, Green function, instanton, integral operators.

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Authors: A.Atash J ameh

Abstract:

Sarkhoon gas plant, located in south of Iran, has been installed to removal H2S contained in a high pressure natural gas stream. The solvent used for the H2S removal from gaseous stream is 34% by weight (wt%) Di-ethanol amine (DEA) solutions. Due to increasing concentration of heat stable salt (HSS) in solvent, corrosivity of amine solution had been increased. Reports indicated that there was corrosion on the shell of regeneration column. Because source formation of HSS was unknown, we decided to control the amount of HSS at the limit less than 3% wt amine solvent. Therefore, two small columns were filled by strong anionic base and carbon active, and then polluted amine was passed through beds. Finally a temporary amine recovery package on industrial scale was made based on laboratory’s results. From economical point of view we could save $700000 beside corrosion occurrence of the stripping column has been vigorously decreased.

Keywords: Amines, corrosion, heat stable salt, resin anionic.

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Authors: H. AbdelRahman, S. Rostom, Y. Lotfy, S. Salah Eldeen, R. Yassein, N. Awny

Abstract:

People are growing more concerned with their appearance in today's society. But they are terrified of what they will look like after a plastic surgery. People's mental health suffers when they have accidents, burns, or genetic issues that cause them to cleave certain body parts, which makes them feel uncomfortable and unappreciated. The method provides an innovative deep learning-based technique for image inpainting that analyzes different picture structures and fixes damaged images. This study proposes a model based on the Stable Diffusion Inpainting method for in-painting medical images. One significant advancement made possible by deep neural networks is image inpainting, which is the process of reconstructing damaged and missing portions of an image. The patient can see the outcome more easily since the system uses the user's input of an image to identify a problem. It then modifies the image and outputs a fixed image.

Keywords: Generative Adversarial Network, GAN, Large Mask Inpainting, LAMA, Stable Diffusion Inpainting.

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Authors: Leandro X. Cardoso, Susana O. Souza, Fernanda C. L. Ferreira, Orlando C. Ferreira, Elenilson Barboza, Carlos E. Alhanati

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Measurements of radioactivity in the environment is of great importance to monitor and control the levels of radiation to which man is exposed directly or indirectly. It is necessary to show that regardless of working or being close to nuclear power plants, people are daily in contact with some amount of radiation from the actual environment and food that are ingested, contradicting the view of most of them. The aim of this study was to analyze the rate of natural and artificial radiation from radionuclides present in cement, soil and fertilizers used in Sergipe State – Brazil. The radionuclide activitiesmeasured all samples arebelow the Brazilian limit of the exclusion and exemption criteria from the requirement of radiation protection.It was detected Be-7 in organic fertilizers that means a short interval between the brewing processes for use in agriculture. It was also detected an unexpected Cs-137 in some samples; however its activities does not represent risk for the population. Th-231 was also found in samples of soil and cement in the state of Sergipe that is an unprecedented result.

Keywords: Cs-137, Be-7, Th-231 radiation dose, radio isotopes.

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Authors: M. R. Aghaebrahimi, H. Khorashadi Zadeh

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This paper presents a new approach for busbar protection with stable operation of current transformer during saturation, using fuzzy neuro and symmetrical components theory. This technique uses symmetrical components of current signals to learn the hidden relationship existing in the input patterns. Simulation studies are preformed and the influence of changing system parameters such as inception fault and source impedance is studied. Details of the design procedure and the results of performance studies with the proposed relay are given in the paper. An analysis of the performance of the proposed technique during ct saturation conditions is presented. The performance of the technique was investigated for a variety of operating conditions and for several busbar configurations. Data generated by EMTDC simulations of model power systems were used in the investigations. The results indicate that the proposed technique is stable during ct saturation conditions.

Keywords: Busbar protection, fuzzy neuro, Ct saturation.

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Authors: M. Alauddin, T. Tsujimoto

Abstract:

Dynamicity of stream channels along with environmental concern is the key issue to address in lowland rivers like Jamuna in Bangladesh. The groins are important structures in attaining the improved river environment, but their effective functioning is not evident yet with the present design. Considering the present demands, an approach through modification of groin configurations is planned to function more natural way in dynamic lowland rivers. Four different configurations including the conventional one are considered in the study, and the changes in hydro- and morpho-dynamics affected by various structures are investigated in the laboratory. Results show that the modified combined groin favors gradual deceleration of flow towards the channel side and minimizes local scour noticeably. This favors stable regular channel and improve environmental functions.

Keywords: Lowland river, dynamicity, river environment, groin configuration, local scour.

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Authors: Anam Rafique, Syed Sohail Ahmed

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One of the essential components of much of DSP application is noise cancellation. Changes in real time signals are quite rapid and swift. In noise cancellation, a reference signal which is an approximation of noise signal (that corrupts the original information signal) is obtained and then subtracted from the noise bearing signal to obtain a noise free signal. This approximation of noise signal is obtained through adaptive filters which are self adjusting. As the changes in real time signals are abrupt, this needs adaptive algorithm that converges fast and is stable. Least mean square (LMS) and normalized LMS (NLMS) are two widely used algorithms because of their plainness in calculations and implementation. But their convergence rates are small. Adaptive averaging filters (AFA) are also used because they have high convergence, but they are less stable. This paper provides the comparative study of LMS and Normalized NLMS, AFA and new enhanced average adaptive (Average NLMS-ANLMS) filters for noise cancelling application using speech signals.

Keywords: AFA, ANLMS, LMS, NLMS.

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Authors: Haji M Shoaib Khan, Naveed Akhtar, Fatima Rasool, Barkat Ali Khan, Tariq Mahmood, Muhammad Shuaib Khan

Abstract:

Antioxidants contribute to endogenous photoprotection and are important for the maintenance of skin health. The study was carried out to compare the skin hydration and transepidermal water loss (TEWL) effects of a stable cosmetic preparation containing flavonoids, following two applications a day over a period of tenth week. The skin trans-epidermal water loss and skin hydration effect was measured at the beginning and up to the end of study period of ten weeks. Any effect produced was measured by Corneometer and TEWA meter (Non-invasive probe). Two formulations were developed for this study design. Formulation one the control formulation in which no apple juice extract( Flavonoids) was incorporated while second one was the active formulation in which the apple juice extract (3%) containing flavonoids was incorporated into water in oil emulsion using Abil EM 90 as an emulsifier. Stable formulations (control and Active) were applied on human cheeks (n = 12) for a study period of 10 weeks. Result of each volunteer of skin hydration and TEWL was measured by corneometer and TEWA meter. By using ANOVA and Paired sample t test as a statistical evaluation, result of both base and formulation were compared. Statistical significant results (p≤0.05) were observed regarding skin hydration and TEWL when two creams, control and Formulation were compared. It showed that desired formulation (Active) may have interesting application as an active moisturizing cream on healthy skin.

Keywords: Apple juice extract, TEWL, Corneometer, flavonoids.

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Authors: Samir Al-Zobaidi

Abstract:

This study attempts to understand the effect of different UV irradiation methods on the intercalation of LDPE/MMT nanocomposites, and its molecular behavior at certain isothermal crystallization temperature. Three different methods of UV exposure were employed using single composition of LDPE/MMT nanocomposites. All samples were annealed for 5 hours at a crystallization temperature of 100^oC. The crystallization temperature was chosen to be at large supercooling temperature to ensure quick and complete crystallization. The raw material of LDPE consisted of two stable monoclinic and orthorhombic phases according to XRD results. The thermal behavior of both phases acted differently when UV exposure method was changed. The monoclinic phase was more dependent on the method used compared to the orthorhombic phase. The intercalation of clay, as well as, the non-isothermal crystallization temperature, has also shown a clear dependency on the type of UV exposure. A third phase that is thermally less stable was also observed. Its respond to UV irradiation was greater since it contains low molecular weight entities which make it more vulnerable to any UV exposure.

Keywords: LDPE/MMt nanocomposites, crystallization, UV irradiation, intercalation.

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Authors: Yıldırım I. Tosun, Halim Cevizci, Hakan Ceylan

Abstract:

By GEO5 FEM program with four rockfill slope modeling and stability analysis was performed for S1, S2, S3 and S4 slopes where landslides of the shalefills were limited. Effective angle of internal friction (φ'°) 17°-22.5°, the effective cohesion (c') from 0.5 to 1.8 kPa, saturated unit weight 1.78-2.43 g/cm3, natural unit weight 1.9-2.35 g/cm3, dry unit weight 1.97-2.40 g/cm3, the permeability coefficient of 1x10-4 - 6.5x10-4 cm/s. In cross-sections of the slope, GEO 5 FEM program possible critical surface tension was examined. Rockfill dump design was made to prevent sliding slopes. Bulk material designated geotechnical properties using also GEO5 programs FEM and stability program via a safety factor determined and calculated according to the values S3 and S4 No. slopes are stable S1 and S2 No. slopes were close to stable state that has been found to be risk. GEO5 programs with limestone rock fill dump through FEM program was found to exhibit stability.

Keywords: Slope stability, GEO5, rockfills, rock stability.

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Authors: C. Ramsauer, J. Karandikar, D. Leitner, T. Schmitz, F. Bleicher

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Machining instability, or chatter, can impose an important limitation to discrete part machining. In this work, a networked implementation of milling stability optimization with Bayesian learning is presented. The milling process was monitored with a wireless sensory tool holder instrumented with an accelerometer at the TU Wien, Vienna, Austria. The recorded data from a milling test cut were used to classify the cut as stable or unstable based on a frequency analysis. The test cut result was used in a Bayesian stability learning algorithm at the University of Tennessee, Knoxville, Tennessee, USA. The algorithm calculated the probability of stability as a function of axial depth of cut and spindle speed based on the test result and recommended parameters for the next test cut. The iterative process between two transatlantic locations was repeated until convergence to a stable optimal process parameter set was achieved.

Keywords: Bayesian learning, instrumented tool holder, machining stability, optimization strategy.

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Authors: Turan Çalban, Oral Laçin, Abdüsselam Kurtbas

Abstract:

Experimental production methods of Chevreul’s salt being an intermediate stage product in copper recovery were investigated on this article. Chevreul’s salt, Cu2SO3.CuSO3.2H2O, being a mixed valence copper sulphite compound, has been obtained by using different methods and reagents. Chevreul’s salt has an intense brick-red color. It is highly stable and expensive. The production of Chevreul’s salt plays a key role in hydrometallurgy. Thermodynamic tendency on precipitation of Chevreul’s salt is related to pH and temperature. Besides, SO2 gaseous is a versatile reagent for precipitating of copper sulphites, Using of SO2 for selective precipitation can be made by appropriate adjustments of pH and temperature. Chevreul’s salt does not form in acidic solutions if those solutions contains considerable amount of sulfurous acid. It is necessary to maintain between pH 2–4.5, because, solubility of Chevreul’s salt increases with decreasing of pH values. Also, the region which Chevreul’s salt is stable can be seen from the potentialpH diagram.

Keywords: Chevreul’s salt, copper recovery, copper sulphite, stage product.

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Authors: Yao-Hong Tsai

Abstract:

This paper presents an efficient fusion algorithm for iris images to generate stable feature for recognition in unconstrained environment. Recently, iris recognition systems are focused on real scenarios in our daily life without the subject’s cooperation. Under large variation in the environment, the objective of this paper is to combine information from multiple images of the same iris. The result of image fusion is a new image which is more stable for further iris recognition than each original noise iris image. A wavelet-based approach for multi-resolution image fusion is applied in the fusion process. The detection of the iris image is based on Adaboost algorithm and then local binary pattern (LBP) histogram is then applied to texture classification with the weighting scheme. Experiment showed that the generated features from the proposed fusion algorithm can improve the performance for verification system through iris recognition.

Keywords: Image fusion, iris recognition, local binary pattern, wavelet.

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Authors: Debesh R. Roy

Abstract:

The fundamental issue in understanding the origin and growth mechanism of nanomaterials, from a fundamental unit is a big challenging problem to the scientists. Recently, an immense attention is generated to the researchers for prediction of exceptionally stable atomic cluster units as the building units for future smart materials. The present study is a systematic investigation on the stability and electronic properties of a series of bimetallic (semiconductor-alkaline earth) clusters, viz., BxMg3 (x=1-5) is performed, in search for exceptional and/ or unusual stable motifs. A very popular hybrid exchange-correlation functional, B3LYP 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: Galina Mamardashvili, Nugzar Mamardashvili, Win Dehaen

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The processes of complexation of the Zn-tetraarylporphyrins with eight 4-(4-(3,6-bis(t-butyl)carbazol-9-yl-phenyl)-1,2,3-triazole (ZnP1) and eight 4-(4-(3,6-di-tert-butyl-9-H-carbazol-9-yl)phenoxy)methyl)-2,4,6-trimethylphenyl (ZnP2)with the 1,10-diaza-4,7,13,18tetraoxabicyclo[8.5.5]eicosane (L1),1,10-diaza-4,7,13,16,21,24-hexaoxabicyclo[8.8.8]hexacosane (L2)and 1,10-diaza-5,6,14,15-dibenzo-4,7,13,16,21,24 hexaoxabicyclo[8.8.8] hexacosane (L3) were investigated by the method of spectrophotometric titration and ¹H NMR-spectroscopy. We determined the structures of the host-guest complexes, and their stability constants in toluene were calculated. It was found out that the ZnP1 interacts with the guest molecules L1, L2 with the formation of stable "nest" type complexes and does not form similar complexes with the L3 (presumably due to the fact that the L3 does not match the size of the porphyrin ZnP(1) cavity). On the other hand, the porphyrin ZnP2 binds all of the ligands L1-L3, however complexes thus formed are less stable than complexes ZnP1-L1, ZnP1-L2. In the report, we will also discuss the influence of the alkali cations additives on the stability of the complexes between the porphyrin ZnP1, ZnP2 hosts and guest molecules of the ligands L1-L3.

Keywords: Porphyrin, cryptand, cation, complex guest-host.

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