Search results for: Energy function method.

Authors: M. Khosravy-el-Hossani, Q. Dorosti

Abstract:

One of the important applications of gas turbines is their utilization for heat recovery steam generator in combine-cycle technology. Exhaust flow and energy are two key parameters for determining heat recovery steam generator performance which are mainly determined by the main gas turbine components performance data. For this reason a method was developed for determining the exhaust energy in the new edition of ASME PTC22. The result of this investigation shows that the method of standard has considerable error. Therefore in this paper a new method is presented for modifying of the performance calculation. The modified method is based on exhaust gas constituent analysis and combustion calculations. The case study presented here by two kind of General Electric gas turbine design data for validation of methodologies. The result shows that the modified method is more precise than the ASME PTC22 method. The exhaust flow calculation deviation from design data is 1.5-2 % by ASME PTC22 method so that the deviation regarding with modified method is 0.3-0.5%. Based on precision of analyzer instruments, the method can be suitable alternative for gas turbine standard performance test. In advance two methods are proposed based on known and unknown fuel in modified method procedure. The result of this paper shows that the difference between the two methods is below than %0.02. In according to reasonable esult of the second procedure (unknown fuel composition), the method can be applied to performance evaluation of gas turbine, so that the measuring cost and data gathering should be reduced.

Keywords: Gas turbine, Performance test code, Combined cycle.

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Authors: Vladimir K. Mukhomorov

Abstract:

Within the framework of a method of the information theory it is offered statistics and probabilistic model for definition of cause-and-effect relations in the coupled multicomponent subsystems. The quantitative parameter which is defined through conditional and unconditional entropy functions is introduced. The method is applied to the analysis of the experimental data on dynamics of change of the chemical elements composition of plants organs (roots, reproductive organs, leafs and stems). Experiment is directed on studying of temporal processes of primary soil formation and their connection with redistribution dynamics of chemical elements in plant organs. This statistics and probabilistic model allows also quantitatively and unambiguously to specify the directions of the information streams on plant organs.

Keywords: Chemical elements, entropy function, information, plants.

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Authors: Kenichiro Hida, Shin-Ichi Kuribayashi

Abstract:

In a conventional network, most network devices, such as routers, are dedicated devices that do not have much variation in capacity. In recent years, a new concept of network functions virtualisation (NFV) has come into use. The intention is to implement a variety of network functions with software on general-purpose servers and this allows the network operator to select their capacities and locations without any constraints. This paper focuses on the allocation of NFV-based routing functions which are one of critical network functions, and presents the virtual routing function allocation algorithm that minimizes the total power consumption. In addition, this study presents the useful allocation policy of virtual routing functions, based on an evaluation with a ladder-shaped network model. This policy takes the ratio of the power consumption of a routing function to that of a circuit and traffic distribution between areas into consideration. Furthermore, the present paper shows that there are cases where the use of NFV-based routing functions makes it possible to reduce the total power consumption dramatically, in comparison to a conventional network, in which it is not economically viable to distribute small-capacity routing functions.

Keywords: Virtual routing function, NFV, resource allocation, minimum power consumption.

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Authors: Chih-Cheng Kao, Hsin- Hua Chu

Abstract:

This paper mainly proposes an efficient modified particle swarm optimization (MPSO) method, to identify a slidercrank mechanism driven by a field-oriented PM synchronous motor. In system identification, we adopt the MPSO method to find parameters of the slider-crank mechanism. This new algorithm is added with “distance" term in the traditional PSO-s fitness function to avoid converging to a local optimum. It is found that the comparisons of numerical simulations and experimental results prove that the MPSO identification method for the slider-crank mechanism is feasible.

Keywords: Slider-crank mechanism, distance, systemidentification, modified particle swarm optimization.

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Authors: Azamossadat Nourbakhsh, Moharram Habibnezhad Korayem

Abstract:

In the visual servoing systems, the data obtained by Visionary is used for controlling robots. In this project, at first the simulator which was proposed for simulating the performance of a 6R robot before, was examined in terms of software and test, and in the proposed simulator, existing defects were obviated. In the first version of simulation, the robot was directed toward the target object only in a Position-based method using two cameras in the environment. In the new version of the software, three cameras were used simultaneously. The camera which is installed as eye-inhand on the end-effector of the robot is used for visual servoing in a Feature-based method. The target object is recognized according to its characteristics and the robot is directed toward the object in compliance with an algorithm similar to the function of human-s eyes. Then, the function and accuracy of the operation of the robot are examined through Position-based visual servoing method using two cameras installed as eye-to-hand in the environment. Finally, the obtained results are tested under ANSI-RIA R15.05-2 standard.

Keywords: 6R Robot , camera, visual servoing, Feature-based visual servoing, Position-based visual servoing, Performance tests.

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Authors: G. Gurguze, I. Turkoglu

Abstract:

Today, the developing features of technological tools with limited energy resources have made it necessary to use energy efficiently. Energy management techniques have emerged for this purpose. As with every field, energy management is vital for robots that are being used in many areas from industry to daily life and that are thought to take up more spaces in the future. Particularly, effective power management in autonomous and multi robots, which are getting more complicated and increasing day by day, will improve the performance and success. In this study, robot management algorithms, usage of renewable and hybrid energy sources, robot motion patterns, robot designs, sharing strategies of workloads in multiple robots, road and mission planning algorithms are discussed for efficient use of energy resources by mobile robots. These techniques have been evaluated in terms of efficient use of existing energy resources and energy management in robots.

Keywords: Energy management, mobile robot, robot administration, robot management, robot planning.

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Authors: W. Schellong

Abstract:

Industry accounts for one-third of global final energy demand. Crossover technologies (e.g. motors, pumps, process heat, and air conditioning) play an important role in improving energy efficiency. These technologies are used in many applications independent of the production branch. Especially electrical power is used by drives, pumps, compressors, and lightning. The paper demonstrates the algorithm of the energy analysis by some selected case studies for typical industrial processes. The energy analysis represents an essential part of energy management systems (EMS). Generally, process control system (PCS) can support EMS. They provide information about the production process, and they organize the maintenance actions. Combining these tools into an integrated process allows the development of an energy critical equipment strategy. Thus, asset and energy management can use the same common data to improve the energy efficiency.

Keywords: Crossover technologies, data management, energy analysis, energy efficiency, process control.

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Authors: S. Kreitlein, N. Eder, A. Syed-Khaja, J. Franke

Abstract:

The importance of energy efficiency within the production processes increases steadily. For a comprehensive assessment of energy efficiency within the production process, unfortunately no tools exist or have been developed yet. Therefore the Institute for Factory Automation and Production Systems at the Friedrich-Alexander-University Erlangen-Nuremberg has developed two methods with the goal of achieving transparency and a quantitative assessment of energy efficiency namely EEV (Energy Efficiency Value) and EPE (Energetic Process Efficiency). This paper describes the basics and state-of-the-art as well as the developed approaches.

Keywords: Energy efficiency, energy efficiency value, energetic process efficiency, production.

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Authors: Tet H. Yeap

Abstract:

An analog restricted Hopfield Network is presented in this paper. It consists of two layers of nodes, visible and hidden nodes, connected by directional weighted paths forming a bipartite graph with no intralayer connection. An energy or Lyapunov function was derived to show that the proposed network will converge to stable states. By introducing hidden nodes, the proposed network can be trained to store patterns and has increased memory capacity. Training to be an associative memory, simulation results show that the associative memory performs better than a classical Hopfield network by being able to perform better memory recall when the input is noisy.

Keywords: Associative memory, Hopfield network, Lyapunov function, Restricted Hopfield network.

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Authors: Jiming Yang

Abstract:

A kind of singularly perturbed boundary value problems is under consideration. In order to obtain its approximation, simple upwind difference discretization is applied. We use a moving mesh iterative algorithm based on equi-distributing of the arc-length function of the current computed piecewise linear solution. First, a maximum norm a posteriori error estimate on an arbitrary mesh is derived using a different method from the one carried out by Chen [Advances in Computational Mathematics, 24(1-4) (2006), 197-212.]. Then, basing on the properties of discrete Green-s function and the presented posteriori error estimate, we theoretically prove that the discrete solutions computed by the algorithm are first-order uniformly convergent with respect to the perturbation parameter ε.

Keywords: Convergence analysis, green's function, singularly perturbed, equi-distribution, moving mesh.

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Authors: Gints Jekabsons

Abstract:

The approach of subset selection in polynomial regression model building assumes that the chosen fixed full set of predefined basis functions contains a subset that is sufficient to describe the target relation sufficiently well. However, in most cases the necessary set of basis functions is not known and needs to be guessed – a potentially non-trivial (and long) trial and error process. In our research we consider a potentially more efficient approach – Adaptive Basis Function Construction (ABFC). It lets the model building method itself construct the basis functions necessary for creating a model of arbitrary complexity with adequate predictive performance. However, there are two issues that to some extent plague the methods of both the subset selection and the ABFC, especially when working with relatively small data samples: the selection bias and the selection instability. We try to correct these issues by model post-evaluation using Cross-Validation and model ensembling. To evaluate the proposed method, we empirically compare it to ABFC methods without ensembling, to a widely used method of subset selection, as well as to some other well-known regression modeling methods, using publicly available data sets.

Keywords: Basis function construction, heuristic search, modelensembles, polynomial regression.

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Authors: Doseong Eom, Jeongmin Kim, Kwang Ryel Ryu

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Large exhibition halls require a lot of energy to maintain comfortable atmosphere for the visitors viewing inside. One way of reducing the energy cost is to have thermal energy storage systems installed so that the thermal energy can be stored in the middle of night when the energy price is low and then used later when the price is high. To minimize the overall energy cost, however, we should be able to decide how much energy to save during which time period exactly. If we can foresee future energy load and the corresponding cost, we will be able to make such decisions reasonably. In this paper, we use machine learning technique to obtain models for predicting weather conditions and the number of visitors on hourly basis for the next day. Based on the energy load thus predicted, we build a cost-optimal daily operation plan for the thermal energy storage systems and cooling and heating facilities through simulation-based optimization.

Keywords: Building energy management, machine learning, simulation-based optimization, operation planning.

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Authors: Peichen Zhao

Abstract:

In this paper, we extend the compound binomial model to the case where the premium income process, based on a binomial process, is no longer a linear function. First, a mathematically recursive formula is derived for non ruin probability, and then, we examine the expected discounted penalty function, satisfy a defect renewal equation. Third, the asymptotic estimate for the expected discounted penalty function is then given. Finally, we give two examples of ruin quantities to illustrate applications of the recursive formula and the asymptotic estimate for penalty function.

Keywords: Discounted penalty function, compound binomial process, recursive formula, discrete renewal equation, asymptotic estimate.

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Authors: Azadeh Maroufmashat, Sourena Sattari Khavas, Halle Bakhteeyar

Abstract:

Multi-energy systems will enhance the system reliability and power quality. This paper presents an integrated approach for the design and operation of distributed energy resources (DER) systems, based on energy hub modeling. A multi-objective optimization model is developed by considering an integrated view of electricity and natural gas network to analyze the optimal design and operating condition of DER systems, by considering two conflicting objectives, namely, minimization of total cost and the minimization of environmental impact which is assessed in terms of CO2 emissions. The mathematical model considers energy demands of the site, local climate data, and utility tariff structure, as well as technical and financial characteristics of the candidate DER technologies. To provide energy demands, energy systems including photovoltaic, and co-generation systems, boiler, central power grid are considered. As an illustrative example, a hotel in Iran demonstrates potential applications of the proposed method. The results prove that increasing the satisfaction degree of environmental objective leads to increased total cost.

Keywords: Multi objective optimization, DER systems, Energy hub, Cost, CO2 emission.

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Authors: Ahmed Shinkafi, Craig Lawson

Abstract:

There is a great advancement towards the All-Electric Aircraft (AEA) technology. The AEA concept assumes that all aircraft systems will be integrated into one electrical power source in the future. The principle of the electro-thermal system is to transfer the energy required for anti/de-icing to the protected areas in electrical form. However, powering a large aircraft anti-icing system electrically could be quite excessive in cost and system weight. Hence, maximising the anti/de-icing efficiency of the electro-thermal system in order to minimise its power demand has become crucial to electro-thermal de-icing system sizing. In this work, an enhanced methodology has been developed for conceptual sizing of aircraft electro-thermal de-icing System. The work factored those critical terms overlooked in previous studies which were critical to de-icing energy consumption. A case study of a typical large aircraft wing de-icing was used to test and validate the model. The model was used to optimise the system performance by a trade-off between the de-icing peak power and system energy consumption. The optimum melting surface temperatures and energy flux predicted enabled the reduction in the power required for de-icing. The weight penalty associated with electro-thermal anti-icing/de-icing method could be eliminated using this method without under estimating the de-icing power requirement.

Keywords: Aircraft de-icing system, electro-thermal, in-flight icing.

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Authors: Kwame B. O. Amoah

Abstract:

This paper focuses on retrofitting an old existing office building to a net-zero energy building (NZEB). An existing small office building in Melbourne, Florida, was chosen as a case study to integrate state-of-the-art design strategies and energy-efficient building systems to improve building performance and reduce energy consumption. The study aimed to explore possible ways to maximize energy savings and renewable energy generation sources to cover the building's remaining energy needs necessary to achieve net-zero energy goals. A series of retrofit options were reviewed and adopted with some significant additional decision considerations. Detailed processes and considerations leading to zero energy are well documented in this study, with lessons learned adequately outlined. Based on building energy simulations, multiple design considerations were investigated, such as emerging state-of-the-art technologies, material selection, improvements to the building envelope, optimization of the HVAC, lighting systems, and occupancy loads analysis, as well as the application of renewable energy sources. The comparative analysis of simulation results was used to determine how specific techniques led to energy saving and cost reductions. The research results indicate that this small office building can meet net-zero energy use after appropriate design manipulations and renewable energy sources.

Keywords: Energy consumption, building energy analysis, energy retrofits, energy-efficiency.

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Authors: E. Praynlin, P. Latha

Abstract:

Software Effort Estimation is the process of estimating the effort required to develop software. By estimating the effort, the cost and schedule required to estimate the software can be determined. Accurate Estimate helps the developer to allocate the resource accordingly in order to avoid cost overrun and schedule overrun. Several methods are available in order to estimate the effort among which soft computing based method plays a prominent role. Software cost estimation deals with lot of uncertainty among all soft computing methods neural network is good in handling uncertainty. In this paper Radial Basis Function Network is compared with the back propagation network and the results are validated using six data sets and it is found that RBFN is best suitable to estimate the effort. The Results are validated using two tests the error test and the statistical test.

Keywords: Software cost estimation, Radial Basis Function Network (RBFN), Back propagation function network, Mean Magnitude of Relative Error (MMRE).

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Authors: Pallav Roxy, Durga Toshniwal

Abstract:

Clustering unstructured text documents is an important issue in data mining community and has a number of applications such as document archive filtering, document organization and topic detection and subject tracing. In the real world, some of the already clustered documents may not be of importance while new documents of more significance may evolve. Most of the work done so far in clustering unstructured text documents overlooks this aspect of clustering. This paper, addresses this issue by using the Fading Function. The unstructured text documents are clustered. And for each cluster a statistics structure called Cluster Profile (CP) is implemented. The cluster profile incorporates the Fading Function. This Fading Function keeps an account of the time-dependent importance of the cluster. The work proposes a novel algorithm Clustering n-ary Merge Algorithm (CnMA) for unstructured text documents, that uses Cluster Profile and Fading Function. Experimental results illustrating the effectiveness of the proposed technique are also included.

Keywords: Clustering, Text Mining, Unstructured TextDocuments, Fading Function.

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Authors: Md. Alamgir Hossain, Md. Raju Ahmed

Abstract:

Scarcity in energy sector is a major problem, which can hamper the growing development of a country. Bangladesh is one of the electricity-deprived countries; however, the energy demand of Bangladesh is increasing day by day. Due to the shortage of natural resources and environmental issues, many nations are now moving towards renewable energy. Among various form of renewable energy, wind energy is one of most potential source. In this paper, the present energy condition of Bangladesh is discussed and the necessity of moving towards renewable energy is clarified. The wind speed found at different locations at different heights and different years from the survey of several organizations are presented. Although, the results of installed low capacity wind turbines (from few kW to few tens of kW) operated by private or government organization at different places in Bangladesh are not so encouraging; however, it is shown that Bangladesh has a high potential of using large wind turbine (MW range) for capturing wind energy at different places. The present condition of wind energy in Bangladesh and other countries in the world are also presented to emphasize the requisite of moving towards wind energy.

Keywords: Renewable energy, wind speed, wind power, modern wind turbine, scarcity of power and gas crisis.

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Authors: Saleem Z. Ramadan, Gürsel A. Süer

Abstract:

In this paper a genetic algorithm (GA) with dual-fitness function is proposed and applied to solve the deterministic identical machine scheduling problem. The mating fitness function value was used to determine the mating for chromosomes, while the selection fitness function value was used to determine their survivals. The performance of this algorithm was tested on deterministic identical machine scheduling using simulated data. The results obtained from the proposed GA were compared with classical GA and integer programming (IP). Results showed that dual-fitness function GA outperformed the classical single-fitness function GA with statistical significance for large problems and was competitive to IP, particularly when large size problems were used.

Keywords: Machine scheduling, Genetic algorithms, Due dates, Number of tardy jobs, Number of early jobs, Integer programming, Dual Fitness functions.

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Authors: Ziyad Aljarboua

Abstract:

In this paper, we present a technical and an economic assessment of several sources of renewable energy in Saudi Arabia; mainly solar, wind, hydro and biomass. We analyze the environmental and climatic conditions in relation to these sources and give an overview of some of the existing clean energy technologies. Using standardized cost and efficiency data, we carry out a cost benefit analysis to understand the economic factors influencing the sustainability of energy production from renewable sources in light of the energy cost and demand in the Saudi market. Finally, we take a look at the Saudi petroleum industry and the existing sources of conventional energy and assess the potential of building a successful market for renewable energy under the constraints imposed by the flow of subsidized cheap oil. We show that while some renewable energy resources are well suited for distributed or grid connected generation in the kingdom, their viability is greatly undercut by the well developed and well capitalized oil industry.

Keywords: Energy strategy, energy policy, renewable energy, Saudi Arabia, oil.

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Authors: V. Rashtchi, R. Aghmasheh

Abstract:

Detection of squirrel cage induction motor (SCIM) broken bars has long been an important but difficult job in the detection area of motor faults. Early detection of this abnormality in the motor would help to avoid costly breakdowns. A new detection method based on particle swarm optimization (PSO) is presented in this paper. Stator current in an induction motor will be measured and characteristic frequency components of faylted rotor will be detected by minimizing a fitness function using pso. Supply frequency and side band frequencies and their amplitudes can be estimated by the proposed method. The proposed method is applied to a faulty motor with one and two broken bars in different loading condition. Experimental results prove that the proposed method is effective and applicable.

Keywords: broken bar, PSO, fault detection, SCIM

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Authors: N. Dizadji, P. Entezar, A. Shabani

Abstract:

This study presents energy saving in general-purpose pumps widely used in industrial applications. Such pumps are normally driven by a constant-speed electrical motor which in most applications must support varying load conditions. This is equivalent to saying the loading conditions mismatch the designed optimal energy consumption requirements of the intended application thus resulting in substantial energy losses. In the held experiments it was indicated that combination of mechanical and electrical speed drives can contribute to lower energy consumption in the pump without negatively distorting the required performance indices of a typical centrifugal pump at substantially lower energy consumption. The registered energy savings were recorded to be within the 15-40% margin. It was also indicated that although VSDs are installed at a cost, the financial burden is balanced against the earnings resulting from the associated energy savings.

Keywords: Industrial motors, Pumps, Energy consumption, Energy savings, Variable speed drive.

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Authors: Jesús Everardo Olguín Tiznado, Rafael García Martínez, Claudia Camargo Wilson, Juan Andrés López Barreras, Everardo Inzunza González, Javier Ordorica Villalvazo

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The response surface methodology (RSM) is a collection of mathematical and statistical techniques useful in the modeling and analysis of problems in which the dependent variable receives the influence of several independent variables, in order to determine which are the conditions under which should operate these variables to optimize a production process. The RSM estimated a regression model of first order, and sets the search direction using the method of maximum / minimum slope up / down MMS U/D. However, this method selects the step size intuitively, which can affect the efficiency of the RSM. This paper assesses how the step size affects the efficiency of this methodology. The numerical examples are carried out through Monte Carlo experiments, evaluating three response variables: efficiency gain function, the optimum distance and the number of iterations. The results in the simulation experiments showed that in response variables efficiency and gain function at the optimum distance were not affected by the step size, while the number of iterations is found that the efficiency if it is affected by the size of the step and function type of test used.

Keywords: RSM, dependent variable, independent variables, efficiency, simulation

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Authors: Christiono Utomo, Arazi Idrus, Isnanto, Annisa Nugraheni, Farida Rahmawati

Abstract:

A Negotiation Support is required on a value-based decision to enable each stakeholder to evaluate and rank the solution alternatives before engaging into negotiation with the other stakeholders. This study demonstrates a process of negotiation support model for selection of a building system from value-based design perspective. The perspective is based on comparison of function and cost of a building system. Multi criteria decision techniques were applied to determine the relative value of the alternative solutions for performing the function. A satisfying option game theory are applied to the criteria of value-based decision which are LCC (life cycle cost) and function based FAST. The results demonstrate a negotiation process to select priorities of a building system. The support model can be extended to an automated negotiation by combining value based decision method, group decision and negotiation support.

Keywords: NSS, Value-based, Decision, Construction.

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Authors: Xijian Wang

Abstract:

This paper is concerned with the numerical minimization of energy functionals in BV ( ) (the space of bounded variation functions) involving total variation for gray-scale 1-dimensional inpainting problem. Applications are shown by finite element method and discontinuous Galerkin method for total variation minimization. We include the numerical examples which show the different recovery image by these two methods.

Keywords: finite element method, discontinuous Galerkin method, total variation minimization, inpainting

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Authors: R. A. Isabel, E. Baburaj

Abstract:

Wireless Body Area Networks (WBANs) are essential for real-time health monitoring of patients and in diagnosing of many diseases. WBANs comprise many sensors to monitor a large range of ambient conditions. Quality of Service (QoS) is a key challenge in WBAN, because the different state information of the neighboring nodes has to be monitored in an accurate manner. However, energy consumption gets increased while predicting and maintaining the exact information in highly dynamic environments. In order to reduce energy consumption and end to end delay, Markov Chain Based Quality of Service Support (MC-QoSS) method is designed in the health monitoring services of WBAN communication. The energy consumption gets reduced by forming a Markov chain with high energy nodes in the sensor networks communication path. The low energy level sensor nodes are removed using transitional probability in order to reduce end to end delay. High energy nodes are formed in the chain structure of its corresponding path to enhance communication. After choosing the communication path through high energy nodes, the packets are sent to the sink node from the source node with a higher Packet Delivery Ratio. The simulation result shows that MC-QoSS method improves the packet delivery ratio and reduces energy consumption with minimum end to end delay, compared to existing methods.

Keywords: Wireless body area networks, quality of service, Markov chain, health monitoring services.

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Authors: Amin Aghatabar Roodbary, Mohammad Hassan Bastani

Abstract:

One of the defects of stepped frequency radar systems is their sensitivity to target motion. In such systems, target motion causes range cell shift, false peaks, Signal to Noise Ratio (SNR) reduction and range profile spreading because of power spectrum interference of each range cell in adjacent range cells which induces distortion in High Resolution Range Profile (HRRP) and disrupt target recognition process. Thus Target Motion Parameters (TMPs) effects compensation should be employed. In this paper, such a method for estimating TMPs (velocity and acceleration) and consequently eliminating or suppressing the unwanted effects on HRRP based on entropy minimization has been proposed. This method is carried out in two major steps: in the first step, a discrete search method has been utilized over the whole acceleration-velocity lattice network, in a specific interval seeking to find a less-accurate minimum point of the entropy function. Then in the second step, a 1-D search over velocity is done in locus of the minimum for several constant acceleration lines, in order to enhance the accuracy of the minimum point found in the first step. The provided simulation results demonstrate the effectiveness of the proposed method.

Keywords: ATR, HRRP, motion compensation, SFW, TMP.

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Authors: Junji Kaneko, Shigeyuki Haruyama, Ken Kaminishi, Tadayuki Kyoutani, Siti Ruhana Omar, Oke Oktavianty

Abstract:

This study is used as a definition method to the value and function in manufacturing sector. In concurrence of discussion about present condition of modeling method, until now definition of 1D-CAE is ambiguity and not conceptual. Across all the physic fields, those methods are defined with the formulation of differential algebraic equation which only applied time derivation and simulation. At the same time, we propose semi-acausal modeling concept and differential algebraic equation method as a newly modeling method which the efficiency has been verified through the comparison of numerical analysis result between the semi-acausal modeling calculation and FEM theory calculation.

Keywords: System Model, Physical Models, Empirical Models, Conservation Law, Differential Algebraic Equation, Object-Oriented.

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Authors: A. Maitarad, P. Maitarad

Abstract:

In order to find the particular interaction energy between cylcloguanil and the amino acids surrounding the pocket of wild type and quadruple mutant type PfDHFR enzymes, the MP2 method with basis set 6-31G(d,p) level of calculations was performed. The obtained interaction energies found that Asp54 has the strongest interaction energy to both wild type and mutant type of - 12.439 and -11.250 kcal/mol, respectively and three amino acids; Asp54, Ile164 and Ile14 formed the H-bonding with cycloguanil drug. Importantly, the mutation at Ser108Asn was the key important of cycloguanil resistant with showing repulsive interaction energy.

Keywords: Cycloguanil, DHFR, malaria disease, interactionenergy, quantum calculations

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