Search results for: Gaussian process prior

Authors: František Šebek, Petr Kubík, Jindřich Petruška, Jiří Hůlka

Abstract:

Present study is aimed on the cutting process of circular cross-section rods where the fracture is used to separate one rod into two pieces. Incorporating the phenomenological ductile fracture model into the explicit formulation of finite element method, the process can be analyzed without the necessity of realizing too many real experiments which could be expensive in case of repetitive testing in different conditions. In the present paper, the steel AISI 1045 was examined and the tensile tests of smooth and notched cylindrical bars were conducted together with biaxial testing of the notched tube specimens to calibrate material constants of selected phenomenological ductile fracture models. These were implemented into the Abaqus/Explicit through user subroutine VUMAT and used for cutting process simulation. As the calibration process is based on variables which cannot be obtained directly from experiments, numerical simulations of fracture tests are inevitable part of the calibration. Finally, experiments regarding the cutting process were carried out and predictive capability of selected fracture models is discussed. Concluding remarks then make the summary of gained experience both with the calibration and application of particular ductile fracture criteria.

Keywords: Ductile fracture, phenomenological criteria, cutting process, explicit formulation, AISI 1045 steel.

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Authors: Ch. Thee, Junhua Dong, Wei Ke

Abstract:

The atmospheres in many cities along the coastal lines in the world have been rapidly changed to coastal-industrial atmosphere. Hence, it is vital to investigate the corrosion behavior of steel exposed to this kind of environment. In this present study, Electrochemical Impedance Spectrography (EIS) and film thickness measurement were applied to monitor the corrosion behavior of weathering steel covered with a thin layer of the electrolyte in a wet-dry cyclic condition, simulating a coastal-industrial environment at 25oC and 60% RH. The results indicate that in all cycles, the corrosion rate increases during the drying process due to an increase in anion concentration and an acceleration of oxygen diffusion enhanced by the effect of the thinning out of the electrolyte. During the wet-dry cyclic corrosion test, the long-term corrosion behavior of this steel depends on the periods of exposure. Corrosion process is first accelerated and then decelerated. The decelerating corrosion process is contributed to the formation of the protective rust, favored by the wet-dry cycle and the acid regeneration process during the rusting process.

Keywords: Atmospheric corrosion, EIS, low alloy, rust.

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Authors: Safa Boudhaouia, Mohamed Amen Gahbiche, Eliane Giraud, Wacef Ben Salem, Philippe Dal Santo

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Multi-point forming (MPF) and asymmetric incremental forming (ISF) are two flexible processes for sheet metal manufacturing. To take advantages of these two techniques, a hybrid process has been developed: The Multipoint Incremental Forming (MPIF). This process accumulates at once the advantages of each of these last mentioned forming techniques, which makes it a very interesting and particularly an efficient process for single, small, and medium series production. In this paper, an experimental and a numerical investigation of this technique are presented. To highlight the flexibility of this process and its capacity to manufacture standard and complex shapes, several pieces were produced by using MPIF. The forming experiments are performed on a 3-axis CNC machine. Moreover, a numerical model of the MPIF process has been implemented in ABAQUS and the analysis showed a good agreement with experimental results in terms of deformed shape. Furthermore, the use of an elastomeric interpolator allows avoiding classical local defaults like dimples, which are generally caused by the asymmetric contact and also improves the distribution of residual strain. Future works will apply this approach to other alloys used in aeronautic or automotive applications.

Keywords: Incremental forming, numerical simulation, MPIF, multipoint forming.

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Authors: A. Soualem

Abstract:

The design of multi stage deep drawing processes requires the evaluation of many process parameters such as the intermediate die geometry, the blank shape, the sheet thickness, the blank holder force, friction, lubrication etc..These process parameters have to be determined for the optimum forming conditions before the process design. In general sheet metal forming may involve stretching drawing or various combinations of these basic modes of deformation. It is important to determine the influence of the process variables in the design of sheet metal working process. Especially, the punch and die corner for deep drawing will affect the formability. At the same time the prediction of sheet metals springback after deep drawing is an important issue to solve for the control of manufacturing processes. Nowadays, the importance of this problem increases because of the use of steel sheeting with high stress and also aluminum alloys.

The aim of this paper is to give a better understanding of the springback and its effect in various sheet metals forming process such as expansion and restreint deep drawing in the cup drawing process, by varying radius die, lubricant for two commercially available materials e.g. galvanized steel and Aluminum sheet. To achieve these goals experiments were carried out and compared with other results. The original of our purpose consist on tests which are ensured by adapting a U-type stretching-bending device on a tensile testing machine, where we studied and quantified the variation of the springback.

Keywords: Deep drawing, Expansion, Restreint deep drawing, Springback.

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Authors: Safeer Hussain Khan

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In this paper, we consider an iteration process for approximating common fixed points of two asymptotically quasinonexpansive mappings and we prove some strong and weak convergence theorems for such mappings in uniformly convex Banach spaces.

Keywords: Asypmtotically quasi-nonexpansive mappings, Commonfixed point, Strong and weak convergence, Iteration process.

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Authors: Brian A. Smith, Ronald W. McClendon, Gerrit Hoogenboom

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The mitigation of crop loss due to damaging freezes requires accurate air temperature prediction models. Previous work established that the Ward-style artificial neural network (ANN) is a suitable tool for developing such models. The current research focused on developing ANN models with reduced average prediction error by increasing the number of distinct observations used in training, adding additional input terms that describe the date of an observation, increasing the duration of prior weather data included in each observation, and reexamining the number of hidden nodes used in the network. Models were created to predict air temperature at hourly intervals from one to 12 hours ahead. Each ANN model, consisting of a network architecture and set of associated parameters, was evaluated by instantiating and training 30 networks and calculating the mean absolute error (MAE) of the resulting networks for some set of input patterns. The inclusion of seasonal input terms, up to 24 hours of prior weather information, and a larger number of processing nodes were some of the improvements that reduced average prediction error compared to previous research across all horizons. For example, the four-hour MAE of 1.40°C was 0.20°C, or 12.5%, less than the previous model. Prediction MAEs eight and 12 hours ahead improved by 0.17°C and 0.16°C, respectively, improvements of 7.4% and 5.9% over the existing model at these horizons. Networks instantiating the same model but with different initial random weights often led to different prediction errors. These results strongly suggest that ANN model developers should consider instantiating and training multiple networks with different initial weights to establish preferred model parameters.

Keywords: Decision support systems, frost protection, fruit, time-series prediction, weather modeling

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Authors: F.S.Tashimova, A. Mirzabekova, Z. Ismagambetova, Y. Massanov, Z. Gabit

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In the globalization process, when the struggle for minds and values of the people is taking place, the impact of the virtual space can cause unexpected effects and consequences in the process of adjustment of young people in this world. Their special significance is defined by unconscious influence on the underlying process of meaning and therefore the values preached by them are much more effective and affect both the personal characteristics and the peculiarities of adjustment process. Related to this the challenge is to identify factors influencing the reflection characteristics of virtual subjects and measures their impact on the personal characteristics of the students.

Keywords: Coping behavior, overcoming, personalization (representation), psychological defense, values, virtual space, virtual subject, subjective reflection.

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Authors: Petr Šimek, Kamil Kostruk

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This paper deals with the problem of testing the Electronic Control Unit (ECU) for the specified function validation. Modern ECUs have many functions which need to be tested. This process requires tracking between the test and the specification. The technique discussed in this paper explores the system for automating this process. The paper focuses on the introduction to the problem in general, then it describes the proposed test system concept and its principle. It looks at how the process of the ECU interface specification file for automated interface testing and test tracking works. In the end, the future possible development of the project is discussed.

Keywords: Electronic control unit testing, embedded system, test generate, test automation, process automation, CAN bus, Ethernet.

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Authors: Vesna Bosilj Vuksic, Mirjana Pejic Bach

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Business process management (BPM) has become widely accepted within business community as a means for improving business performance. However, it is of the highest importance to incorporate BPM as part of the curriculum at the university level education in order to achieve the appropriate acceptance of the method. Goal of the paper is to determine the current state of education in business process management (BPM) at the Croatian universities and abroad. It investigates the applied forms of instruction and teaching methods and gives several proposals for BPM courses improvement. Since majority of undergraduate and postgraduate students have limited understanding of business processes and lack of any practical experience, there is a need for introducing new teaching approaches. Therefore, we offer some suggestions for further improvement, among which the introduction of simulation games environment in BPM education is strongly recommended.

Keywords: business process management, simulation games, education

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Authors: S. Manaseer, F. A. Masooud, A. A. Sharieh

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Fault tolerance is critical in many of today's large computer systems. This paper focuses on improving fault tolerance through testing. Moreover, it concentrates on the memory faults: how to access the editable part of a process memory space and how this part is affected. A special Software Fault Injection Technique (SFIT) is proposed for this purpose. This is done by sequentially scanning the memory of the target process, and trying to edit maximum number of bytes inside that memory. The technique was implemented and tested on a group of programs in software packages such as jet-audio, Notepad, Microsoft Word, Microsoft Excel, and Microsoft Outlook. The results from the test sample process indicate that the size of the scanned area depends on several factors. These factors are: process size, process type, and virtual memory size of the machine under test. The results show that increasing the process size will increase the scanned memory space. They also show that input-output processes have more scanned area size than other processes. Increasing the virtual memory size will also affect the size of the scanned area but to a certain limit.

Keywords: Complex software systems, Error detection, Fault tolerance, Injection and testing methodology, Memory faults, Process and virtual memory.

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Authors: Pinho C., Madaleno M.

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German electricity European options on futures using Lévy processes for the underlying asset are examined. Implied volatility evolution, under each of the considered models, is discussed after calibrating for the Merton jump diffusion (MJD), variance gamma (VG), normal inverse Gaussian (NIG), Carr, Geman, Madan and Yor (CGMY) and the Black and Scholes (B&S) model. Implied volatility is examined for the entire sample period, revealing some curious features about market evolution, where data fitting performances of the five models are compared. It is shown that variance gamma processes provide relatively better results and that implied volatility shows significant differences through time, having increasingly evolved. Volatility changes for changed uncertainty, or else, increasing futures prices and there is evidence for the need to account for seasonality when modelling both electricity spot/futures prices and volatility.

Keywords: Calibration, Electricity Markets, Implied Volatility, Lévy Models, Options on Futures, Pricing

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Authors: Walid S. Alfuhaid, Saud A. Alghamdi, John M. Watkins, M. Edwin Sawan

Abstract:

Designing a controller for stochastic decentralized interconnected large scale systems usually involves a high degree of complexity and computation ability. Noise, observability, and controllability of all system states, connectivity, and channel bandwidth are other constraints to design procedures for distributed large scale systems. The quasi-steady state model investigated in this paper is a reduced order model of the original system using singular perturbation techniques. This paper results in an optimal control synthesis to design an observer based feedback controller by standard stochastic control theory techniques using Linear Quadratic Gaussian (LQG) approach and Kalman filter design with less complexity and computation requirements. Numerical example is given at the end to demonstrate the efficiency of the proposed method.

Keywords: Decentralized, optimal control, output, singular perturb.

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Authors: Aleksandra Yu. Sazonova, Valentina M. Raeva

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The aim of this work was to apply extractive distillation for acetonitrile removal from water solutions, to validate thermodynamic criterion based on excess Gibbs energy to entrainer selection process for acetonitrile – water mixture separation and show its potential efficiency at isothermal conditions as well as at isobaric (conditions of real distillation process), to simulate and analyze an extractive distillation process with chosen entrainers: optimize amount of trays and feeds, entrainer/original mixture and reflux ratios. Equimolar composition of the feed stream was chosen for the process, comparison of the energy consumptions was carried out. Glycerol was suggested as the most energetically and ecologically suitable entrainer.

Keywords: Acetonitrile, entrainer, extractive distillation, water.

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Authors: Juan Li, Chunfu Shao, Chunjiao Dong, Dan Zhao, Yinhong Liu

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Mixed-traffic (e.g., pedestrians, bicycles, and vehicles) data at an intersection is one of the essential factors for intersection design and traffic control. However, some data such as pedestrian volume cannot be directly collected by common detectors (e.g. inductive loop, sonar and microwave sensors). In this paper, a video based detection algorithm is proposed for mixed-traffic data collection at intersections using surveillance cameras. The algorithm is derived from Gaussian Mixture Model (GMM), and uses a mergence time adjustment scheme to improve the traditional algorithm. Real-world video data were selected to test the algorithm. The results show that the proposed algorithm has the faster processing speed and more accuracy than the traditional algorithm. This indicates that the improved algorithm can be applied to detect mixed-traffic at signalized intersection, even when conflicts occur.

Keywords: detection, intersection, mixed traffic, moving objects.

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Authors: Sachin Kamble, Shradha Gawankar

Abstract:

This paper presents the findings of successful implementation of Business Process Reengineering (BPR) of cement dispatch activities in a cement manufacturing plant located in India. Simulation model was developed for the purpose of identifying and analyzing the areas for improvement. The company was facing a problem of low throughput rate and subsequent forced stoppages of the plant leading to a high production loss of 15000MT per month. It was found from the study that the present systems and procedures related to the in-plant logistics plant required significant changes. The major recommendations included process improvement at the entry gate, reducing the cycle time at the security gate and installation of an additional weigh bridge. This paper demonstrates how BPR can be implemented for improving the in-plant logistics process. Various recommendations helped the plant to increase its throughput by 14%.

Keywords: Business process reengineering, simulation modeling, in-plant logistics, distribution process, cement industry.

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Authors: Paul Diaconu, Nicoleta Coman

Abstract:

This paper explores the idea of globalisation and considers accounting-s role in that process in order to develop new spaces for accounting research. That-s why in this paper we are looking for questions not necessary for answers. Adopting an 'alternative' view of accounting it-s related to the fact that we sees accounting as social and evolutionist process, that pays heed to those voices arguing for greater social and environmental justice, and that draws attention to the role of accounting researchers in the process of globalisation. The paper defines globalisation and expands the globalisation and accounting research agenda introducing in this context the harmonization process in accounting. There are the two main systems which are disputing the first stage of being the benchmark: GAAP and IFRS. Each of them has his pluses and minuses on being the selected one. Due to this fact a convergence of the two, joining the advantages and disadvantages of the two should be the solution for an unique international accounting solution. Is this idea realizable, what steps has been made until now, what should be done in the future. The paper is emphasising the role of the cultural differences in the process of imposing of an unique international accounting system by the global organizations..

Keywords: Investors, capital markets, international accounting.

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Authors: Satish Kumar, Arun Kumar Gupta, Pankaj Chandna

Abstract:

The present work analyses different parameters of pressure die casting to minimize the casting defects. Pressure diecasting is usually applied for casting of aluminium alloys. Good surface finish with required tolerances and dimensional accuracy can be achieved by optimization of controllable process parameters such as solidification time, molten temperature, filling time, injection pressure and plunger velocity. Moreover, by selection of optimum process parameters the pressure die casting defects such as porosity, insufficient spread of molten material, flash etc. are also minimized. Therefore, a pressure die casting component, carburetor housing of aluminium alloy (Al2Si2O5) has been considered. The effects of selected process parameters on casting defects and subsequent setting of parameters with the levels have been accomplished by Taguchi-s parameter design approach. The experiments have been performed as per the combination of levels of different process parameters suggested by L18 orthogonal array. Analyses of variance have been performed for mean and signal-to-noise ratio to estimate the percent contribution of different process parameters. Confidence interval has also been estimated for 95% consistency level and three conformational experiments have been performed to validate the optimum level of different parameters. Overall 2.352% reduction in defects has been observed with the help of suggested optimum process parameters.

Keywords: Aluminium Casting, Pressure Die Casting, Taguchi Methodology, Design of Experiments

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Authors: H.Hosseini, A.A. Azemati

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The fundamental defect inherent to the thermoforming technology is wall-thickness variation of the products due to inadequate thermal processing during production of polymer. A nonlinear viscoelastic rheological model is implemented for developing the process model. This model describes deformation process of a sheet in thermoforming process. Because of relaxation pause after plug-assist stage and also implementation of two stage thermoforming process have minor wall-thickness variation and consequently better mechanical properties of polymeric articles. For model validation, a comparative analysis of the theoretical and experimental data is presented.

Keywords: High-quality polymeric article, Thermal Processing, Rheological model, Minor wall-thickness variation.

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

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This paper introduces a new point estimation algorithm, with particular focus on coherent noise suppression, given several measurements of the device under test where it is assumed that 1) the noise is first-order stationery and 2) the device under test is linear and time-invariant. The algorithm exploits the robustness of the Pitman estimator of the Cauchy location parameter through the initial scaling of the test signal by a centred Gaussian variable of predetermined variance. It is illustrated through mathematical derivations and simulation results that the proposed algorithm is more accurate and consistently robust to outliers for different tailed density functions than the conventional methods of sample mean (coherent averaging technique) and sample median search.

Keywords: Central limit theorem, Fisher-Cramer Rao, gamma function, Pitman estimator.

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Authors: Gionata Carmignani, Mario G. C. A. Cimino, Franco Failli

Abstract:

Business Processes (BPs) are the key instrument to understand how companies operate at an organizational level, taking an as-is view of the workflow, and how to address their issues by identifying a to-be model. In last year’s, the BP Model and Notation (BPMN) has become a de-facto standard for modeling processes. However, this standard does not incorporate explicitly the Problem- Solving (PS) knowledge in the Process Modeling (PM) results. Thus, such knowledge cannot be shared or reused. To narrow this gap is today a challenging research area. In this paper we present a framework able to capture the PS knowledge and to improve a workflow. This framework extends the BPMN specification by incorporating new general-purpose elements. A pilot scenario is also presented and discussed.

Keywords: Business Process Management, BPMN, Problem Solving, Process mapping.

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Authors: Robert L. Burdett, Bayan Bevrani

Abstract:

Analytical techniques for measuring and planning railway capacity expansion activities have been considered in this article. A preliminary mathematical framework involving track duplication and section sub divisions is proposed for this task. In railways, these features have a great effect on network performance and for this reason they have been considered. Additional motivations have also arisen from the limitations of prior models that have not included them.

Keywords: Capacity analysis, capacity expansion, railways.

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Authors: Elisabeth Brandenburg, Robert Woll, Rainer Stark

Abstract:

This paper presents how smart glasses and voice commands can be used for improving the maintenance process of industrial gas turbines. It presents the process of inspecting a gas turbine’s combustion chamber and how it is currently performed using a set of paper-based documents. In order to improve this process, a portable hands-free process assistance system has been conceived. In the following, it will be presented how the approach of user-centered design and the method of paper prototyping have been successfully applied in order to design a user interface and a corresponding workflow model that describes the possible interaction patterns between the user and the interface. The presented evaluation of these results suggests that the assistance system could help the user by rendering multiple manual activities obsolete, thus allowing him to work hands-free and to save time for generating protocols.

Keywords: Paper prototyping, smart glasses, turbine maintenance, user centered design.

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Authors: Sajed A. Habib

Abstract:

Problem-based learning (PBL) is a student-centered pedagogy that originated in the medical field and has also been used extensively in other knowledge disciplines with recognized advantages and limitations. PBL has been used in various undergraduate engineering programs with mixed outcomes. The current fourth industrial revolution (digital era or Industry 4.0) has made it essential for many science and engineering students to receive effective training in advanced courses such as industrial automation and robotics. This paper presents a case study at Assumption University of Thailand, where a PBL-like approach was used to teach some aspects of automation and robotics to selected groups of undergraduate engineering students. These students were given some basic level training in automation prior to participating in a subsequent training session in order to solve technical problems with increased complexity. The participating students’ evaluation of the training sessions in terms of learning effectiveness, skills enhancement, and incremental knowledge following the problem-solving session was captured through a follow-up survey consisting of 14 questions and a 5-point scoring system. From the most recent training event, an overall 70% of the respondents indicated that their skill levels were enhanced to a much greater level than they had had before the training, whereas 60.4% of the respondents from the same event indicated that their incremental knowledge following the session was much greater than what they had prior to the training. The instructor-facilitator involved in the training events suggested that this method of learning was more suitable for senior/advanced level students than those at the freshmen level as certain skills to effectively participate in such problem-solving sessions are acquired over a period of time, and not instantly.

Keywords: Automation, industry 4.0, model-based design training, problem-based learning.

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Authors: Edison Muzenda

Abstract:

A study was carried out to determine the effect of water quality on flotation performance. The experimental test work comprised of batch flotation tests using Denver lab cell for a period of 10 minutes. Nine different test runs were carried out in triplicates to ensure reproducibility using different water types from different thickener overflows, return and sewage effluent water (process water) and portable water. The water sources differed in pH, total dissolved solids, total suspended solids and conductivity. Process water was found to reduce the concentrate recovery and mass pull, while portable water increased the concentrate recovery and mass pull. Portable water reduced the concentrate grade while process water increased the concentrate grade. It is proposed that a combination of process water and portable water supply be used in flotation circuits to balance the different effects that the different water types have on the flotation efficiency.

Keywords: Flotation, mass pull, process water, thickeneroverflows, water quality.

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Authors: S. Hariharan, P. Muthuchidambaranathan

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In this paper, we consider a multi user multiple input multiple output (MU-MIMO) based cooperative reporting system for cognitive radio network. In the reporting network, the secondary users forward the primary user data to the common fusion center (FC). The FC is equipped with linear equalizers and an energy detector to make the decision about the spectrum. The primary user data are considered to be a digital video broadcasting - terrestrial (DVB-T) signal. The sensing channel and the reporting channel are assumed to be an additive white Gaussian noise and an independent identically distributed Raleigh fading respectively. We analyzed the detection probability of MU-MIMO system with linear equalizers and arrived at the closed form expression for average detection probability. Also the system performance is investigated under various MIMO scenarios through Monte Carlo simulations.

Keywords: Cooperative MU-MIMO, DVB-T, Linear Equalizers.

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Authors: S. Safi, M. Frikel, M. M'Saad, A. Zeroual

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This paper describes a blind algorithm for estimating a time varying and frequency selective fading channel. In order to identify blindly the impulse response of these channels, we have used Higher Order Statistics (HOS) to build our algorithm. In this paper, we have selected two theoretical frequency selective channels as the Proakis-s 'B' channel and the Macchi-s channel, and one practical frequency selective fading channel called Broadband Radio Access Network (BRAN A). The simulation results in noisy environment and for different data input channel, demonstrate that the proposed method could estimate the phase and magnitude of these channels blindly and without any information about the input, except that the input excitation is i.i.d (Identically and Independent Distributed) and non-Gaussian.

Keywords: Frequency response, system identification, higher order statistics, communication channels, phase estimation.

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Authors: Hyun-Woo Cho

Abstract:

Real-time or in-line process monitoring frameworks are designed to give early warnings for a fault along with meaningful identification of its assignable causes. In artificial intelligence and machine learning fields of pattern recognition various promising approaches have been proposed such as kernel-based nonlinear machine learning techniques. This work presents a kernel-based empirical monitoring scheme for batch type production processes with small sample size problem of partially unbalanced data. Measurement data of normal operations are easy to collect whilst special events or faults data are difficult to collect. In such situations, noise filtering techniques can be helpful in enhancing process monitoring performance. Furthermore, preprocessing of raw process data is used to get rid of unwanted variation of data. The performance of the monitoring scheme was demonstrated using three-dimensional batch data. The results showed that the monitoring performance was improved significantly in terms of detection success rate of process fault.

Keywords: Process Monitoring, kernel methods, multivariate filtering, data-driven techniques, quality improvement.

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Authors: Miljan B. Petrović, Dušan B. Petrović, Goran S. Nikolić

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This paper describes a method for AWGN (Additive White Gaussian Noise) variance estimation in noisy stochastic signals, referred to as Multiplicative-Noising Variance Estimation (MNVE). The aim was to develop an estimation algorithm with minimal number of assumptions on the original signal structure. The provided MATLAB simulation and results analysis of the method applied on speech signals showed more accuracy than standardized AR (autoregressive) modeling noise estimation technique. In addition, great performance was observed on very low signal-to-noise ratios, which in general represents the worst case scenario for signal denoising methods. High execution time appears to be the only disadvantage of MNVE. After close examination of all the observed features of the proposed algorithm, it was concluded it is worth of exploring and that with some further adjustments and improvements can be enviably powerful.

Keywords: Noise, signal-to-noise ratio, stochastic signals, variance estimation.

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Authors: Wen Po Cheng, Chia Yun Chung, Ruey Fang Yu, Chao Feng Chen

Abstract:

The main objective of this research was to study the differences of aluminum hydrolytic products between two PACl preparation methods. These two methods were the acidification process of freshly formed amorphous Al(OH)₃ and the conventional alkalization process of aluminum chloride solution. According to Ferron test and ²⁷Al NMR analysis of those two PACl preparation procedures, the reaction rate constant (k) values and Al₁₃ percentage of acid addition process at high basicity value were both lower than those values of the alkaline addition process. The results showed that the molecular structure and size distribution of the aluminum species in both preparing methods were suspected to be significantly different at high basicity value.

Keywords: Polyaluminum chloride, Al13, amorphous aluminum hydroxide, Ferron test.

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

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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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