Search results for: functional optimization
5100 Protein Tertiary Structure Prediction by a Multiobjective Optimization and Neural Network Approach
Authors: Alexandre Barbosa de Almeida, Telma Woerle de Lima Soares
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Protein structure prediction is a challenging task in the bioinformatics field. The biological function of all proteins majorly relies on the shape of their three-dimensional conformational structure, but less than 1% of all known proteins in the world have their structure solved. This work proposes a deep learning model to address this problem, attempting to predict some aspects of the protein conformations. Throughout a process of multiobjective dominance, a recurrent neural network was trained to abstract the particular bias of each individual multiobjective algorithm, generating a heuristic that could be useful to predict some of the relevant aspects of the three-dimensional conformation process formation, known as protein folding.Keywords: Ab initio heuristic modeling, multiobjective optimization, protein structure prediction, recurrent neural network
Procedia PDF Downloads 2055099 The Use of Five Times Sit-To-Stand Test in Ambulatory People with Spinal Cord Injury When Tested with or without Hands
Authors: Lalita Khuna, Sugalya Amatachaya, Pipatana Amatachaya, Thiwabhorn Thaweewannakij, Pattra Wattanapan
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The five times sit-to-stand test (FTSST) has been widely used to quantify lower extremity motor strength (LEMS), dynamic balance ability, and risk of falls in many individuals. Recently, it has been used in ambulatory patients with spinal cord injury (SCI) but variously using with or without hands according to patients’ ability. This difference might affect the validity of the test in these individuals. Thus, this study assessed the concurrent validity of the FTSST in ambulatory individuals with SCI, separately for those who could complete the test with or without hands using LEMS and standard functional measures as gold standards. Moreover, the data of the tests from those who completed the FTSST with and without hands were compared. A total of 56 ambulatory participants with SCI who could complete sit-to-stand with or without hands were assessed for the time to complete the FTSST according to their ability. Then they were assessed for their LEMS scores and functional abilities, including the 10-meter walk test (10MWT), the walking index for spinal cord injury II (WISCI II), the timed up and go test (TUGT), and the 6-minute walk test (6MWT). The Mann-Whitney U test was used to compare the different findings between the participants who performed the FTSST with and without hands. The Spearman rank correlation coefficient (ρ) was applied to analyze the levels of correlation between the FTSST and standard tests (LEMS scores and functional measures). There were significant differences in the data between the participants who performed the test with and without hands (p < 0.01). The time to complete the FTSST of the participants who performed the test without hands showed moderate to strong correlation with total LEMS scores and all functional measures (ρ = -0.71 to 0.69, p < 0.001). On the contrary, the FTSST data of those who performed the test with hands were significantly correlated only with the 10MWT, TUGT, and 6MWT (ρ = -0.47 to 0.57, p < 0.01). The present findings confirm the concurrent validity of the FTSST when performed without hands for LEMS and functional mobility necessary for the ability of independence and safety of ambulatory individuals with SCI. However, the test using hands distort the ability of the outcomes to reflect LEMS and WISCI II that reflect lower limb functions. By contrast, the 10MWT, TUGT, and 6MWT allowed upper limb contribution in the tests. Therefore, outcomes of these tests showed a significant correlation to the outcomes of FTSST when assessed using hands. Consequently, the use of FTSST with or without hands needs to consider the clinical application of the outcomes, i.e., to reflect lower limb functions or mobility of the patients.Keywords: mobility, lower limb muscle strength, clinical test, rehabilitation
Procedia PDF Downloads 1505098 Achieving Product Robustness through Variation Simulation: An Industrial Case Study
Authors: Narendra Akhadkar, Philippe Delcambre
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In power protection and control products, assembly process variations due to the individual parts manufactured from single or multi-cavity tooling is a major problem. The dimensional and geometrical variations on the individual parts, in the form of manufacturing tolerances and assembly tolerances, are sources of clearance in the kinematic joints, polarization effect in the joints, and tolerance stack-up. All these variations adversely affect the quality of product, functionality, cost, and time-to-market. Variation simulation analysis may be used in the early product design stage to predict such uncertainties. Usually, variations exist in both manufacturing processes and materials. In the tolerance analysis, the effect of the dimensional and geometrical variations of the individual parts on the functional characteristics (conditions) of the final assembled products are studied. A functional characteristic of the product may be affected by a set of interrelated dimensions (functional parameters) that usually form a geometrical closure in a 3D chain. In power protection and control products, the prerequisite is: when a fault occurs in the electrical network, the product must respond quickly to react and break the circuit to clear the fault. Usually, the response time is in milliseconds. Any failure in clearing the fault may result in severe damage to the equipment or network, and human safety is at stake. In this article, we have investigated two important functional characteristics that are associated with the robust performance of the product. It is demonstrated that the experimental data obtained at the Schneider Electric Laboratory prove the very good prediction capabilities of the variation simulation performed using CETOL (tolerance analysis software) in an industrial context. Especially, this study allows design engineers to better understand the critical parts in the product that needs to be manufactured with good, capable tolerances. On the contrary, some parts are not critical for the functional characteristics (conditions) of the product and may lead to some reduction of the manufacturing cost, ensuring robust performance. The capable tolerancing is one of the most important aspects in product and manufacturing process design. In the case of miniature circuit breaker (MCB), the product's quality and its robustness are mainly impacted by two aspects: (1) allocation of design tolerances between the components of a mechanical assembly and (2) manufacturing tolerances in the intermediate machining steps of component fabrication.Keywords: geometrical variation, product robustness, tolerance analysis, variation simulation
Procedia PDF Downloads 1645097 Task Kicking Performance with Biomechanical Instrumentation
Authors: T. Hirata, M. G. Silva, L. M. Rosa
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The balance ability during task kick in soccer is a determining factor in the execution of functional movements that require a high-performance motor coordination. The current experiment explored it during an instep soccer kick and functional task kicking. Their kicking performance was measured in terms of the sway characteristics using lateral and antero-posterior balance of the center of pressure (COP) for the supporting leg and the kinematic data, the supporting leg’s knee angle. The motion was realized with one-legged stance of five male indoor soccer players and using the trigger device ball controller. The results showed large balance in antero-posterior direction than in lateral direction. However, each player adopts a different way to kick the ball, and the media-lateral displacement of the COP showed no correlation with the balance skill.Keywords: kicking performance, center of pressure, one-legged stance, balance ability
Procedia PDF Downloads 6165096 Increasing Performance of Autopilot Guided Small Unmanned Helicopter
Authors: Tugrul Oktay, Mehmet Konar, Mustafa Soylak, Firat Sal, Murat Onay, Orhan Kizilkaya
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In this paper, autonomous performance of a small manufactured unmanned helicopter is tried to be increased. For this purpose, a small unmanned helicopter is manufactured in Erciyes University, Faculty of Aeronautics and Astronautics. It is called as ZANKA-Heli-I. For performance maximization, autopilot parameters are determined via minimizing a cost function consisting of flight performance parameters such as settling time, rise time, overshoot during trajectory tracking. For this purpose, a stochastic optimization method named as simultaneous perturbation stochastic approximation is benefited. Using this approach, considerable autonomous performance increase (around %23) is obtained.Keywords: small helicopters, hierarchical control, stochastic optimization, autonomous performance maximization, autopilots
Procedia PDF Downloads 5825095 Supply Chain Optimization for Silica Sand in a Glass Manufacturing Company
Authors: Ramon Erasmo Verdin Rodriguez
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Many has been the ways that historically the managers and gurus has been trying to get closer to the perfect supply chain, but since this topic is so vast and very complex the bigger the companies are, the duty has not been certainly easy. On this research, you are going to see thru the entrails of the logistics that happens at a glass manufacturing company with the number one raw material of the process that is the silica sand. After a very quick passage thru the supply chain, this document is going to focus on the way that raw materials flow thru the system, so after that, an analysis and research can take place to improve the logistics. Thru Operations Research techniques, it will be analyzed the current scheme of distribution and inventories of raw materials at a glass company’s plants, so after a mathematical conceptualization process, the supply chain could be optimized with the purpose of reducing the uncertainty of supply and obtaining an economic benefit at the very end of this research.Keywords: inventory management, operations research, optimization, supply chain
Procedia PDF Downloads 3265094 Optimization of the Production Processes of Biodiesel from a Locally Sourced Gossypium herbaceum and Moringa oleifera
Authors: Ikechukwu Ejim
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This research project addresses the optimization of biodiesel production from gossypium herbaceum (cottonseed) and moringa oleifera seeds. Soxhlet extractor method using n-hexane for gossypium herbaceum (cottonseed) and ethanol for moringa oleifera were used for solvent extraction. 1250 ml of oil was realized from both gossypium herbaceum (cottonseed) and moringa oleifera seeds before characterization. In transesterification process, a 4-factor-3-level experiment was conducted using an optimal design of Response Surface Methodology. The effects of methanol/oil molar ratio, catalyst concentration (%), temperature (°C) and time (mins), on the yield of methyl ester for both cottonseed and moringa oleifera oils were determined. The design consisted of 25 experimental runs (5 lack of fit points, five replicate points, 0 additional center points and I optimality) and provided sufficient information to fit a second-degree polynomial model. The experimental results suggested that optimum conditions were as follows; cottonseed yield (96.231%), catalyst concentration (0.972%), temperature (55oC), time (60mins) and methanol/oil molar ratios (8/1) respectively while moringa oleifera optimum values were yield (80.811%), catalyst concentration (1.0%), temperature (54.7oC), time (30mins ) and methanol/oil molar ratios (8/1) respectively. This optimized conditions were validated with the actual biodiesel yield in experimental trials and literature.Keywords: optimization, Gossypium herbaceum, Moringa oleifera, biodiesel
Procedia PDF Downloads 1465093 A Review of Transformer Modeling for Power Line Communication Applications
Authors: Balarabe Nkom, Adam P. R. Taylor, Craig Baguley
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Power Line Communications (PLC) is being employed in existing power systems, despite the infrastructure not being designed with PLC considerations in mind. Given that power transformers can last for decades, the distribution transformer in particular exists as a relic of un-optimized technology. To determine issues that may need to be addressed in subsequent designs of such transformers, it is essential to have a highly accurate transformer model for simulations and subsequent optimization for the PLC environment, with a view to increase data speed, throughput, and efficiency, while improving overall system stability and reliability. This paper reviews various methods currently available for creating transformer models and provides insights into the requirements of each for obtaining high accuracy. The review indicates that a combination of traditional analytical methods using a hybrid approach gives good accuracy at reasonable costs.Keywords: distribution transformer, modelling, optimization, power line communications
Procedia PDF Downloads 5085092 3D Numerical Studies on Jets Acoustic Characteristics of Chevron Nozzles for Aerospace Applications
Authors: R. Kanmaniraja, R. Freshipali, J. Abdullah, K. Niranjan, K. Balasubramani, V. R. Sanal Kumar
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The present environmental issues have made aircraft jet noise reduction a crucial problem in aero-acoustics research. Acoustic studies reveal that addition of chevrons to the nozzle reduces the sound pressure level reasonably with acceptable reduction in performance. In this paper comprehensive numerical studies on acoustic characteristics of different types of chevron nozzles have been carried out with non-reacting flows for the shape optimization of chevrons in supersonic nozzles for aerospace applications. The numerical studies have been carried out using a validated steady 3D density based, k-ε turbulence model. In this paper chevron with sharp edge, flat edge, round edge and U-type edge are selected for the jet acoustic characterization of supersonic nozzles. We observed that compared to the base model a case with round-shaped chevron nozzle could reduce 4.13% acoustic level with 0.6% thrust loss. We concluded that the prudent selection of the chevron shape will enable an appreciable reduction of the aircraft jet noise without compromising its overall performance. It is evident from the present numerical simulations that k-ε model can predict reasonably well the acoustic level of chevron supersonic nozzles for its shape optimization.Keywords: supersonic nozzle, Chevron, acoustic level, shape optimization of Chevron nozzles, jet noise suppression
Procedia PDF Downloads 5165091 Optimization and Automation of Functional Testing with White-Box Testing Method
Authors: Reyhaneh Soltanshah, Hamid R. Zarandi
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In order to be more efficient in industries that are related to computer systems, software testing is necessary despite spending time and money. In the embedded system software test, complete knowledge of the embedded system architecture is necessary to avoid significant costs and damages. Software tests increase the price of the final product. The aim of this article is to provide a method to reduce time and cost in tests based on program structure. First, a complete review of eleven white box test methods based on ISO/IEC/IEEE 29119 2015 and 2021 versions has been done. The proposed algorithm is designed using two versions of the 29119 standards, and some white-box testing methods that are expensive or have little coverage have been removed. On each of the functions, white box test methods were applied according to the 29119 standard and then the proposed algorithm was implemented on the functions. To speed up the implementation of the proposed method, the Unity framework has been used with some changes. Unity framework can be used in embedded software testing due to its open source and ability to implement white box test methods. The test items obtained from these two approaches were evaluated using a mathematical ratio, which in various software mining reduced between 50% and 80% of the test cost and reached the desired result with the minimum number of test items.Keywords: embedded software, reduce costs, software testing, white-box testing
Procedia PDF Downloads 545090 Fuzzy Time Series Forecasting Based on Fuzzy Logical Relationships, PSO Technique, and Automatic Clustering Algorithm
Authors: A. K. M. Kamrul Islam, Abdelhamid Bouchachia, Suang Cang, Hongnian Yu
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Forecasting model has a great impact in terms of prediction and continues to do so into the future. Although many forecasting models have been studied in recent years, most researchers focus on different forecasting methods based on fuzzy time series to solve forecasting problems. The forecasted models accuracy fully depends on the two terms that are the length of the interval in the universe of discourse and the content of the forecast rules. Moreover, a hybrid forecasting method can be an effective and efficient way to improve forecasts rather than an individual forecasting model. There are different hybrids forecasting models which combined fuzzy time series with evolutionary algorithms, but the performances are not quite satisfactory. In this paper, we proposed a hybrid forecasting model which deals with the first order as well as high order fuzzy time series and particle swarm optimization to improve the forecasted accuracy. The proposed method used the historical enrollments of the University of Alabama as dataset in the forecasting process. Firstly, we considered an automatic clustering algorithm to calculate the appropriate interval for the historical enrollments. Then particle swarm optimization and fuzzy time series are combined that shows better forecasting accuracy than other existing forecasting models.Keywords: fuzzy time series (fts), particle swarm optimization, clustering algorithm, hybrid forecasting model
Procedia PDF Downloads 2505089 An Effective Decision-Making Strategy Based on Multi-Objective Optimization for Commercial Vehicles in Highway Scenarios
Authors: Weiming Hu, Xu Li, Xiaonan Li, Zhong Xu, Li Yuan, Xuan Dong
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Maneuver decision-making plays a critical role in high-performance intelligent driving. This paper proposes a risk assessment-based decision-making network (RADMN) to address the problem of driving strategy for the commercial vehicle. RADMN integrates two networks, aiming at identifying the risk degree of collision and rollover and providing decisions to ensure the effectiveness and reliability of driving strategy. In the risk assessment module, risk degrees of the backward collision, forward collision and rollover are quantified for hazard recognition. In the decision module, a deep reinforcement learning based on multi-objective optimization (DRL-MOO) algorithm is designed, which comprehensively considers the risk degree and motion states of each traffic participant. To evaluate the performance of the proposed framework, Prescan/Simulink joint simulation was conducted in highway scenarios. Experimental results validate the effectiveness and reliability of the proposed RADMN. The output driving strategy can guarantee the safety and provide key technical support for the realization of autonomous driving of commercial vehicles.Keywords: decision-making strategy, risk assessment, multi-objective optimization, commercial vehicle
Procedia PDF Downloads 1345088 Optimal Injected Current Control for Shunt Active Power Filter Using Artificial Intelligence
Authors: Brahim Berbaoui
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In this paper, a new particle swarm optimization (PSO) based method is proposed for the implantation of optimal harmonic power flow in power systems. In this algorithm approach, proportional integral controller for reference compensating currents of active power filter is performed in order to minimize the total harmonic distortion (THD). The simulation results show that the new control method using PSO approach is not only easy to be implanted, but also very effective in reducing the unwanted harmonics and compensating reactive power. The studies carried out have been accomplished using the MATLAB Simulink Power System Toolbox.Keywords: shunt active power filter, power quality, current control, proportional integral controller, particle swarm optimization
Procedia PDF Downloads 6165087 Time-Domain Simulations of the Coupled Dynamics of Surface Riding Wave Energy Converter
Authors: Chungkuk Jin, Moo-Hyun Kim, HeonYong Kang
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A surface riding (SR) wave energy converter (WEC) is designed and its feasibility and performance are numerically simulated by the author-developed floater-mooring-magnet-electromagnetics fully-coupled dynamic analysis computer program. The biggest advantage of the SR-WEC is that the performance is equally effective even in low sea states and its structural robustness is greatly improved by simply riding along the wave surface compared to other existing WECs. By the numerical simulations and actuator testing, it is clearly demonstrated that the concept works and through the optimization process, its efficiency can be improved.Keywords: computer simulation, electromagnetics fully-coupled dynamics, floater-mooring-magnet, optimization, performance evaluation, surface riding, WEC
Procedia PDF Downloads 1455086 Optimization of Spatial Light Modulator to Generate Aberration Free Optical Traps
Authors: Deepak K. Gupta, T. R. Ravindran
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Holographic Optical Tweezers (HOTs) in general use iterative algorithms such as weighted Gerchberg-Saxton (WGS) to generate multiple traps, which produce traps with 99% uniformity theoretically. But in experiments, it is the phase response of the spatial light modulator (SLM) which ultimately determines the efficiency, uniformity, and quality of the trap spots. In general, SLMs show a nonlinear phase response behavior, and they may even have asymmetric phase modulation depth before and after π. This affects the resolution with which the gray levels are addressed before and after π, leading to a degraded trap performance. We present a method to optimize the SLM for a linear phase response behavior along with a symmetric phase modulation depth around π. Further, we optimize the SLM for its varying phase response over different spatial regions by optimizing the brightness/contrast and gamma of the hologram in different subsections. We show the effect of the optimization on an array of trap spots resulting in improved efficiency and uniformity. We also calculate the spot sharpness metric and trap performance metric and show a tightly focused spot with reduced aberration. The trap performance is compared by calculating the trap stiffness of a trapped particle in a given trap spot before and after aberration correction. The trap stiffness is found to improve by 200% after the optimization.Keywords: spatial light modulator, optical trapping, aberration, phase modulation
Procedia PDF Downloads 1875085 Survey of the Relationship between Functional Movement Screening Tests and Anthropometric Dimensions in Healthy People, 2018
Authors: Akram Sadat Jafari Roodbandi, Parisa Kahani, Fatollah Rahimi Bafrani, Ali Dehghan, Nava Seyedi, Vafa Feyzi, Zohreh Forozanfar
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Introduction: Movement function is considered as the ability to produce and maintain balance, stability, and movement throughout the movement chain. Having a score of 14 and above on 7 sub-tests in the functional movement screening (FMS) test shows agility and optimal movement performance. On the other hand, the person's body is an important factor in physical fitness and optimal movement performance. The aim of this study was to identify effective anthropometric dimensions in increasing motor function. Methods: This study was a descriptive-analytical and cross-sectional study using simple random sampling. FMS test and 25 anthropometric dimensions and subcutaneous in five body regions measured in 139 healthy students of Bam University of Medical Sciences. Data analysis was performed using SPSS software and univariate tests and linear regressions at a significance level of 0.05. Results: 139 students were enrolled in the study, 51.1% (71 subjects) and the rest were female. The mean and standard deviation of age, weight, height, and arm subcutaneous fat were 21.5 ± 1.45, 12.6 ± 64.3, 168.7 ± 9.8, 15.3 ± 7, respectively. 17 subjects (12.2%) of the participants in the study have a score of less than 14, and the rest were above 14. Using regression analysis, it was found that exercise and arm subcutaneous fat are predictive variables associated with obtaining a high score in the FMS test. Conclusion: Exercise and weight loss are effective factors for increasing the movement performance of individuals, and this factor is independent of the size of other physical dimensions.Keywords: functional movement, screening test, anthropometry, ergonomics
Procedia PDF Downloads 1485084 A Novel Machine Learning Approach to Aid Agrammatism in Non-fluent Aphasia
Authors: Rohan Bhasin
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Agrammatism in non-fluent Aphasia Cases can be defined as a language disorder wherein a patient can only use content words ( nouns, verbs and adjectives ) for communication and their speech is devoid of functional word types like conjunctions and articles, generating speech of with extremely rudimentary grammar . Past approaches involve Speech Therapy of some order with conversation analysis used to analyse pre-therapy speech patterns and qualitative changes in conversational behaviour after therapy. We describe this approach as a novel method to generate functional words (prepositions, articles, ) around content words ( nouns, verbs and adjectives ) using a combination of Natural Language Processing and Deep Learning algorithms. The applications of this approach can be used to assist communication. The approach the paper investigates is : LSTMs or Seq2Seq: A sequence2sequence approach (seq2seq) or LSTM would take in a sequence of inputs and output sequence. This approach needs a significant amount of training data, with each training data containing pairs such as (content words, complete sentence). We generate such data by starting with complete sentences from a text source, removing functional words to get just the content words. However, this approach would require a lot of training data to get a coherent input. The assumptions of this approach is that the content words received in the inputs of both text models are to be preserved, i.e, won't alter after the functional grammar is slotted in. This is a potential limit to cases of severe Agrammatism where such order might not be inherently correct. The applications of this approach can be used to assist communication mild Agrammatism in non-fluent Aphasia Cases. Thus by generating these function words around the content words, we can provide meaningful sentence options to the patient for articulate conversations. Thus our project translates the use case of generating sentences from content-specific words into an assistive technology for non-Fluent Aphasia Patients.Keywords: aphasia, expressive aphasia, assistive algorithms, neurology, machine learning, natural language processing, language disorder, behaviour disorder, sequence to sequence, LSTM
Procedia PDF Downloads 1645083 Optimization of a Flux Switching Permanent Magnet Machine Using Laminated Segmented Rotor
Authors: Seyedmilad Kazemisangdehi, Seyedmehdi Kazemisangdehi
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Flux switching permanent magnet machines are considered for wide range of applications because of their outstanding merits including high torque/power densities, high efficiency, simple and robust rotor structure. Therefore, several topologies have been proposed like the PM exited flux switching machine, hybrid excited flux switching type, and so on. Recently, a novel laminated segmented rotor flux switching permanent magnet machine was introduced. It features flux barriers on rotor structure to enhance the performances of machine including torque ripple reduction and also torque and efficiency improvements at the same time. This is while, the design of barriers was not optimized by the authors. Therefore, in this paper three coefficients regarding the position of the barriers are considered for optimization. The effect of each coefficient on the performance of this machine is investigated by finite element method and finally an optimized design of flux barriers based on these three coefficients is proposed from different points of view including electromagnetic torque maximization and cogging torque/torque ripple minimization. At optimum design from maximum developed torque aspect, this machine generates 0.65 Nm torque higher than that of the not-optimized design with an almost 0.4 % improvement in efficiency.Keywords: finite element analysis, FSPM, laminated segmented rotor flux switching permanent magnet machine, optimization
Procedia PDF Downloads 2305082 A Firefly Based Optimization Technique for Optimal Planning of Voltage Controlled Distributed Generators
Authors: M. M. Othman, Walid El-Khattam, Y. G. Hegazy, A. Y. Abdelaziz
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This paper presents a method for finding the optimal location and capacity of dispatchable DGs connected to the distribution feeders for optimal planning for a specified power loss without violating the system practical constraints. The distributed generation units in the proposed algorithm is modeled as voltage controlled node with the flexibility to be converted to constant power node in case of reactive power limit violation. The proposed algorithm is implemented in MATLAB and tested on the IEEE 37-nodes feeder. The results that are validated by comparing it with results obtained from other competing methods show the effectiveness, accuracy and speed of the proposed method.Keywords: distributed generators, firefly technique, optimization, power loss
Procedia PDF Downloads 5335081 Wind Speed Prediction Using Passive Aggregation Artificial Intelligence Model
Authors: Tarek Aboueldahab, Amin Mohamed Nassar
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Wind energy is a fluctuating energy source unlike conventional power plants, thus, it is necessary to accurately predict short term wind speed to integrate wind energy in the electricity supply structure. To do so, we present a hybrid artificial intelligence model of short term wind speed prediction based on passive aggregation of the particle swarm optimization and neural networks. As a result, improvement of the prediction accuracy is obviously obtained compared to the standard artificial intelligence method.Keywords: artificial intelligence, neural networks, particle swarm optimization, passive aggregation, wind speed prediction
Procedia PDF Downloads 4505080 A Study on ZnO Nanoparticles Properties: An Integration of Rietveld Method and First-Principles Calculation
Authors: Kausar Harun, Ahmad Azmin Mohamad
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Zinc oxide (ZnO) has been extensively used in optoelectronic devices, with recent interest as photoanode material in dye-sensitize solar cell. Numerous methods employed to experimentally synthesized ZnO, while some are theoretically-modeled. Both approaches provide information on ZnO properties, but theoretical calculation proved to be more accurate and timely effective. Thus, integration between these two methods is essential to intimately resemble the properties of synthesized ZnO. In this study, experimentally-grown ZnO nanoparticles were prepared by sol-gel storage method with zinc acetate dihydrate and methanol as precursor and solvent. A 1 M sodium hydroxide (NaOH) solution was used as stabilizer. The optimum time to produce ZnO nanoparticles were recorded as 12 hours. Phase and structural analysis showed that single phase ZnO produced with wurtzite hexagonal structure. Further work on quantitative analysis was done via Rietveld-refinement method to obtain structural and crystallite parameter such as lattice dimensions, space group, and atomic coordination. The lattice dimensions were a=b=3.2498Å and c=5.2068Å which were later used as main input in first-principles calculations. By applying density-functional theory (DFT) embedded in CASTEP computer code, the structure of synthesized ZnO was built and optimized using several exchange-correlation functionals. The generalized-gradient approximation functional with Perdew-Burke-Ernzerhof and Hubbard U corrections (GGA-PBE+U) showed the structure with lowest energy and lattice deviations. In this study, emphasize also given to the modification of valence electron energy level to overcome the underestimation in DFT calculation. Both Zn and O valance energy were fixed at Ud=8.3 eV and Up=7.3 eV, respectively. Hence, the following electronic and optical properties of synthesized ZnO were calculated based on GGA-PBE+U functional within ultrasoft-pseudopotential method. In conclusion, the incorporation of Rietveld analysis into first-principles calculation was valid as the resulting properties were comparable with those reported in literature. The time taken to evaluate certain properties via physical testing was then eliminated as the simulation could be done through computational method.Keywords: density functional theory, first-principles, Rietveld-refinement, ZnO nanoparticles
Procedia PDF Downloads 3095079 Effect of Nanoparticles Concentration, pH and Agitation on Bioethanol Production by Saccharomyces cerevisiae BY4743: An Optimization Study
Authors: Adeyemi Isaac Sanusi, Gueguim E. B. Kana
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Nanoparticles have received attention of the scientific community due to their biotechnological potentials. They exhibit advantageous size, shape and concentration-dependent catalytic, stabilizing, immunoassays and immobilization properties. This study investigates the impact of metallic oxide nanoparticles (NPs) on ethanol production by Saccharomyces cerevisiae BY4743. Nine different nanoparticles were synthesized using precipitation method and microwave treatment. The nanoparticles synthesized were characterized by Fourier Transform Infra-Red spectroscopy (FTIR), scanning electron microscopy (SEM) and transmission electron microscopy (TEM). Fermentation processes were carried out at varied NPs concentrations (0 – 0.08 wt%). Highest ethanol concentrations were achieved after 24 h using Cobalt NPs (5.07 g/l), Copper NPs (4.86 g/l) and Manganese NPs (4.74 g/l) at 0.01 wt% NPs concentrations, which represent 13%, 8.7% and 5.4% increase respectively over the control (4.47 g/l). The lowest ethanol concentration (0.17 g/l) was obtained when 0.08 wt% of Silver NPs was used. And lower ethanol concentrations were observed at higher NPs concentration. Ethanol concentration decrease after 24 h for all the processes. In all set up with NPs, the pH was observed to be stable and the stability was directly proportional to nanoparticles concentrations. These findings suggest that the presence of some of the NPs in the bioprocesses has catalytic and pH stabilizing potential. Ethanol production by Saccharomyces cerevisiae BY4743 was enhanced in the presence of Cobalt NPs, Copper NPs and Manganese NPs. Optimization study using response surface methodology (RSM) will further elucidate the impact of these nanoparticles on bioethanol production.Keywords: agitation, bioethanol, nanoparticles concentration, optimization, pH value
Procedia PDF Downloads 1885078 Finding Optimal Solutions to Management Problems with the use of Econometric and Multiobjective Programming
Authors: M. Moradi Dalini, M. R. Talebi
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This research revolves around a technical method according to combines econometric and multiobjective programming to select and obtain optimal solutions to management problems. It is taken for a generation that; it is important to analyze which combination of values of the explanatory variables -in an econometric method- would point to the simultaneous achievement of the best values of the response variables. In this case, if a certain degree of conflict is viewed among the response variables, we suggest a multiobjective method in order to the results obtained from a regression analysis. In fact, with the use of a multiobjective method, we will have the best decision about the conflicting relationship between the response variables and the optimal solution. The combined multiobjective programming and econometrics benefit is an assessment of a balanced “optimal” situation among them because a find of information can hardly be extracted just by econometric techniques.Keywords: econometrics, multiobjective optimization, management problem, optimization
Procedia PDF Downloads 825077 The Role of Metallic Mordant in Natural Dyeing Process: Experimental and Quantum Study on Color Fastness
Authors: Bo-Gaun Chen, Chiung-Hui Huang, Mei-Ching Chiang, Kuo-Hsing Lee, Chia-Chen Ho, Chin-Ping Huang, Chin-Heng Tien
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It is known that the natural dyeing of cloth results moderate color, but with poor color fastness. This study points out the correlation between the macroscopic color fastness of natural dye to the cotton fiber and the microscopic binding energy of dye molecule to the cellulose. With the additive metallic mordant, the new-formed coordination bond bridges the dye to the fiber surface and thus affects the color fastness as well as the color appearance. The density functional theory (DFT) calculation is therefore used to explore the most possible mechanism during the dyeing process. Finally, the experimental results reflect the strong effect of three different metal ions on the natural dyeing clothes.Keywords: binding energy, color fastness, density functional theory (DFT), natural dyeing, metallic mordant
Procedia PDF Downloads 5585076 A Comparative Density Functional Theory Study of Hydrocarbon Combustion on Metal Surfaces
Authors: Abas Mohsenzadeh, Mina Arya, Kim Bolton
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Catalytic combustion of hydrocarbons is an important technology developed to produce energy with minimum pollutant formation. The catalyst plays a key role in this process which operates at lower temperatures compared to conventional flame combustion. The energetics of the direct combustion of hydrocarbons (CH → C + H) on a series of metal surfaces including Ag, Au, Al, Cu, Rh, Pt, Pd, Ni, Fe and Co were investigated using density functional theory (DFT). Brønsted-Evans-Polanyi (BEP) and transition state scaling (TSS) correlations were proposed based on DFT calculations on the Ag, Au, Al, Cu, Rh, Pt and Pd surfaces. These correlations were then used to estimate the energetics on Fe, Ni and Co surfaces. Results showed that the estimated reaction and activation energies by BEP and TSS correlations on Fe, Ni and Co surfaces are in an excellent agreement with those obtained by DFT calculations. Therefore these correlations can be efficiently used to predict energetics of similar reactions on these surfaces without doing computationally costly transition state calculations. It was found that the activation barrier for CH dissociation follows the order Ag ˃ Au ˃ Al ˃ Cu ˃ Pt ˃ Pd ˃ Ni > Co > Rh > Fe. Also, BEP (with R2 value of 0.96) and TSS correlations (with R2 value of 0.99) support the results.Keywords: BEP, DFT, hydrocarbon combustion, metal surfaces, TSS
Procedia PDF Downloads 2575075 A Framework for Evaluating the QoS and Cost of Web Services Based on Its Functional Performance
Authors: M. Mohemmed Sha, T. Manesh, A. Ahmed Mohamed Mustaq
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In this corporate world, the technology of Web services has grown rapidly and its significance for the development of web based applications gradually rises over time. The success of Business to Business integration rely on finding novel partners and their services in a global business environment. But the selection of the most suitable Web service from the list of services with the identical functionality is more vital. The satisfaction level of the customer and the provider’s reputation of the Web service are primarily depending on the range it reaches the customer’s requirements. In most cases the customer of the Web service feels that he is spending for the service which is undelivered. This is because the customer always thinks that the real functionality of the web service is not reached. This will lead to change of the service frequently. In this paper, a framework is proposed to evaluate the Quality of Service (QoS) and its cost that makes the optimal correlation between each other. Also this research work proposes some management decision against the functional deviancy of the web service that are guaranteed at time of selection.Keywords: web service, service level agreement, quality of a service, cost of a service, QoS, CoS, SOA, WSLA, WsRF
Procedia PDF Downloads 4195074 Effect of Muscle Energy Technique on Anterior Pelvic Tilt in Lumbar Spondylosis Patients
Authors: Enas El Sayed Abutaleb, Mohamed Taher Eldesoky, Shahenda Abd El Rasol
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Background: Muscle energy techniques (MET) have been widely used by manual therapists over the past years, but still limited research validated its use and there was limited evidence to substantiate the theories used to explain its effects. Objective: To investigate the effect of muscle energy technique (MET) on anterior pelvic tilt in patients with lumbar spondylosis. Design: Randomized controlled trial. Subjects: Thirty patients with anterior pelvic tilt from both sexes were involved, aged between 35 to 50 years old and they were divided into MET and control groups with 15 patients in each. Methods: All patients received 3 sessions/week for 4 weeks where the study group received MET, Ultrasound and Infrared, and the control group received U.S and I.R only. Pelvic angle was measured by palpation meter, pain severity by the visual analogue scale and functional disabilities by the Oswestry disability index. Results: Both groups showed significant improvement in all measured variables. The MET group was significantly better than the control group in pelvic angle, pain severity, and functional disability as p-value were (0.001, 0.0001, 0.0001) respectively. Conclusion and implication: The study group fulfilled greater improvement in all measured variables than the control group which implies that application of MET in combination with U.S and I.R were more effective in improving pelvic tilting angle, pain severity and functional disabilities than using electrotherapy only.Keywords: anterior pelvic tilt, lumbar spondylosis, muscle energy technique exercise, pelvic tilting angle
Procedia PDF Downloads 3955073 Physical Properties of New Perovskite Kgex3 (X = F, Cl and Br) for Photovoltaic Applications
Authors: B. Bouadjemia, M. Houaria, S. Haida, Y. B. Idriss, A, Akham, M. Matouguia, A. Gasmia, T. Lantria, S. Bentataa
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It have investigated the structural, optoelectronic, elastic and thermodynamic properties of KGeX₃ (X = F, Cl and Br) using the density functional theory (DFT) with generalized gradient approximation (GGA) for potential exchange correlation. The modified Becke-Johnson (mBJ-GGA) potential approximation is also used for calculating the optoelectronic properties of the material.The results show that the band structure of the metalloid halide perovskites KGeX₃ (X = F, Cl and Br) have a semiconductor behavior with direct band gap at R-R direction, the gap energy values for each compound as following: 2.83, 1.27 and 0.79eV respectively. The optical properties, such as real and imaginary parts of the dielectric functions, refractive index, reflectivity and absorption coefficient, are investigated. As results, these compounds are competent candidates for optoelectronic and photovoltaic devices in this range of the energy spectrum.Keywords: density functional theory (DFT), semiconductor behavior, metalloid halide perovskites, optical propertie and photovoltaic devices
Procedia PDF Downloads 615072 Changes in Textural Properties of Zucchini Slices Under Effects of Partial Predrying and Deep-Fat-Frying
Authors: E. Karacabey, Ş. G. Özçelik, M. S. Turan, C. Baltacıoğlu, E. Küçüköner
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Changes in textural properties of any food material during processing is significant for further consumer’s evaluation and directly affects their decisions. Thus any food material should be considered in terms of textural properties after any process. In the present study zucchini slices were partially predried to control and reduce the product’s final oil content. A conventional oven was used for partially dehydration of zucchini slices. Following frying was carried in an industrial fryer having temperature controller. This study was based on the effect of this predrying process on textural properties of fried zucchini slices. Texture profile analysis was performed. Hardness, elasticity, chewiness, cohesiveness were studied texture parameters of fried zucchini slices. Temperature and weight loss were monitored parameters of predrying process, whereas, in frying, oil temperature and process time were controlled. Optimization of two successive processes was done by response surface methodology being one of the common used statistical process optimization tools. Models developed for each texture parameters displayed high success to predict their values as a function of studied processes’ conditions. Process optimization was performed according to target values for each property determined for directly fried zucchini slices taking the highest score from sensory evaluation. Results indicated that textural properties of predried and then fried zucchini slices could be controlled by well-established equations. This is thought to be significant for fried stuff related food industry, where controlling of sensorial properties are crucial to lead consumer’s perception and texture related ones are leaders. This project (113R015) has been supported by TUBITAK.Keywords: optimization, response surface methodology, texture profile analysis, conventional oven, modelling
Procedia PDF Downloads 4335071 Mechanistic Analysis of an L-2-Haloacid Dehalogenase (DehL) from Rhizobium Sp. RC1: Computational Approach
Authors: Aliyu Adamu, Fahrul Huyop, Roswanira Abdul Wahab, Mohd Shahir Shamsir
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Halogenated organic compounds occur in huge amount in biosphere. This is attributable to the diverse use of halogen-based compounds in the synthesis of various industrially important products. Halogenated compound is toxic and may persist in the environment, thereby causing serious health and environmental pollution problems. L-2-haloacid dehalogenases (EC 3.8.1.2) catalyse the specific cleavage of carbon-halogen bond in L-isomers of halogenated compounds, which consequently reverse the effects of environmental halogen-associated pollution. To enhance the efficiency and utility of these enzymes, this study investigates the catalytic amino acid residues and the molecular functional mechanism of DehL, by classical molecular dynamic simulations, MM-PBSA and ab initio fragments molecular orbital (FMO) calculations. The results of the study will serve as the basis for the molecular engineering of the enzyme.Keywords: DehL, Functional mechanism, Catalytic residues, L-2-haloacid dehalogenase
Procedia PDF Downloads 363