Search results for: disposable glasses’ optimization

Authors: E. Kharaishvili, M. Chavleishvili, M. Lobzhanidze, N. Damenia, N. Sagareishvili

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The article substantiates that youth employment in Georgia, especially in the agricultural sector, is an acute socio-economic problem. The paper analyzes the indicators of youth employment and unemployment rates by age and gender in the agriculture sector. Research revealed that over the past decade, the unemployment rate in rural areas has decreased; however, the problem of unemployment is more sensitive than in the city in this field. The article established youth unemployment rates in rural areas; it assesses labor and educational migration causes. Based on the survey, there are proposed findings and recommendations of the agricultural sector about improving youth employment, reducing unemployment rate, reaching migration processes optimization.

Keywords: youth employment, the agricultural sector, unemployment rate, youth migration, agricultural education

Procedia PDF Downloads 327

Authors: Sania Maghsodloo, Sirus Mohammadi

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Electric Vehicle (EV) technology is expected to take a major share in the light-vehicle market in the coming decades. Transportation electrification has become an important issue in recent decades and the large scale deployment of EVs has yet to be achieved. The smart coordination of EV demand addresses an improvement in the flexibility of power systems and reduces the costs of power system investment. The uncertainty in EV drivers’ behaviour is one of the main problems to solve to obtain an optimal integration of EVs into power systems Charging of EVs will put an extra burden on the distribution grid and in some cases adjustments will need to be made. The stochastic process of the driving pattern is done to make the outcome of the project more realistic. Based on the stochastic data, the optimization of charging plans is made.

Keywords: electric vehicles (PEVs), smart grid, Monticello, distribution system

Procedia PDF Downloads 547

Authors: Liang Bai, Yandong Xiao, Haorang Wang, Songyang Lao

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The directedness of links is crucial to determine the controllability in complex networks. Even the edge directions can determine the controllability of complex networks. Obviously, for a given network, we wish to design its edge directions that make this network approach the optimal controllability. In this work, we firstly introduce two methods to enhance network by assigning edge directions. However, these two methods could not completely mitigate the negative effects of inaccessibility and dilations. Thus, to approach the optimal network controllability, the edge directions must mitigate the negative effects of inaccessibility and dilations as much as possible. Finally, we propose the edge direction for optimal controllability. The optimal method has been found to be successfully useful on real-world and synthetic networks.

Keywords: complex network, dynamics, network control, optimization

Procedia PDF Downloads 177

Authors: Wei-Zhao, Yannian-Bao, Xing-Fan, Lei-Cao

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An isostatic pressing working cylinder automatic exhaust valve is designed. The finite element models of valve core and valve body under ultra-high pressure work environment are built to study the influence of interact of valve core and valve body to sealing performance. The contact stresses of metal sealing surface with different sizes are calculated and the automatic exhaust valve is optimized. The result of simulation and experiment shows that the sealing of optimized exhaust valve is more reliable and the service life is greatly improved. The optimized exhaust valve has been used in the warm isostatic pressing equipment.

Keywords: exhaust valve, sealing, ultra-high pressure, isostatic pressing

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Authors: G. Bhushan, S. Dhingra, K. K. Dubey

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This paper presents the evaluation of performance (BSFC and BTE), combustion (P_max) and emission (CO, NO_x, HC and smoke opacity) parameters of karanja biodiesel in a single cylinder, four stroke, direct injection diesel engine by considering significant engine input parameters (blending ratio, compression ratio and load torque). Multi-objective optimization of performance, combustion and emission parameters is also carried out in a karanja biodiesel engine using hybrid RSM-NSGA-II technique. The pareto optimum solutions are predicted by running the hybrid RSM-NSGA-II technique. Each pareto optimal solution is having its own importance. Confirmation tests are also conducted at randomly selected few pareto solutions to check the authenticity of the results.

Keywords: genetic algorithm, rsm, biodiesel, karanja

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Authors: Saleem Z. Ramadan

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The material selection problem is concerned with the determination of the right material for a certain product to optimize certain performance indices in that product such as mass, energy density, and power-to-weight ratio. This paper is concerned about optimizing the selection of the manufacturing process along with the material used in the product under performance indices and availability constraints. In this paper, the material selection problem is formulated using binary programming and solved by genetic algorithm. The objective function of the model is to minimize the total manufacturing cost under performance indices and material and manufacturing process availability constraints.

Keywords: optimization, material selection, process selection, genetic algorithm

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Authors: Adel Bouchakhchoukha, Hakim Akeb

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In this work, we propose a hybrid heuristic in order to solve the Team Orienteering Problem (TOP). Given a set of points (or customers), each with associated score (profit or benefit), and a team that has a fixed number of members, the problem to solve is to visit a subset of points in order to maximize the total collected score. Each member performs a tour starting at the start point, visiting distinct customers and the tour terminates at the arrival point. In addition, each point is visited at most once, and the total time in each tour cannot be greater than a given value. The proposed heuristic combines beam search and a local optimization strategy. The algorithm was tested on several sets of instances and encouraging results were obtained.

Keywords: team orienteering problem, vehicle routing, beam search, local search

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Authors: Engin Eyceyurt, Josko Zec

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The current and future cellular mobile communication networks generate enormous amounts of data. Networks have become extremely complex with extensive space of parameters, features and counters. These networks are unmanageable with legacy methods and an enhanced design and optimization approach is necessary that is increasingly reliant on machine learning. This paper proposes that machine learning as a viable approach for uplink throughput prediction. LTE radio metric, such as Reference Signal Received Power (RSRP), Reference Signal Received Quality (RSRQ), and Signal to Noise Ratio (SNR) are used to train models to estimate expected uplink throughput. The prediction accuracy with high determination coefficient of 91.2% is obtained from measurements collected with a simple smartphone application.

Keywords: drive test, LTE, machine learning, uplink throughput prediction

Procedia PDF Downloads 151

Authors: O. B. Iskender, K. V. Ling, V. Dubanchet, L. Simonini

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This paper discusses the recent advances and future prospects of spacecraft position and attitude control using Model Predictive Control (MPC). First, the challenges of the space missions are summarized, in particular, taking into account the errors, uncertainties, and constraints imposed by the mission, spacecraft and, onboard processing capabilities. The summary of space mission errors and uncertainties provided in categories; initial condition errors, unmodeled disturbances, sensor, and actuator errors. These previous constraints are classified into two categories: physical and geometric constraints. Last, real-time implementation capability is discussed regarding the required computation time and the impact of sensor and actuator errors based on the Hardware-In-The-Loop (HIL) experiments. The rationales behind the scenarios’ are also presented in the scope of space applications as formation flying, attitude control, rendezvous and docking, rover steering, and precision landing. The objectives of these missions are explained, and the generic constrained MPC problem formulations are summarized. Three key design elements used in MPC design: the prediction model, the constraints formulation and the objective cost function are discussed. The prediction models can be linear time invariant or time varying depending on the geometry of the orbit, whether it is circular or elliptic. The constraints can be given as linear inequalities for input or output constraints, which can be written in the same form. Moreover, the recent convexification techniques for the non-convex geometrical constraints (i.e., plume impingement, Field-of-View (FOV)) are presented in detail. Next, different objectives are provided in a mathematical framework and explained accordingly. Thirdly, because MPC implementation relies on finding in real-time the solution to constrained optimization problems, computational aspects are also examined. In particular, high-speed implementation capabilities and HIL challenges are presented towards representative space avionics. This covers an analysis of future space processors as well as the requirements of sensors and actuators on the HIL experiments outputs. The HIL tests are investigated for kinematic and dynamic tests where robotic arms and floating robots are used respectively. Eventually, the proposed algorithms and experimental setups are introduced and compared with the authors' previous work and future plans. The paper concludes with a conjecture that MPC paradigm is a promising framework at the crossroads of space applications while could be further advanced based on the challenges mentioned throughout the paper and the unaddressed gap.

Keywords: convex optimization, model predictive control, rendezvous and docking, spacecraft autonomy

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Authors: Galal Elkobrosy, Amr M. Abdelrazek, Bassuny M. Elsouhily, Mohamed E. Khidr

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Crank shaft length, connecting rod length, crank angle, engine rpm, cylinder bore, mass of piston and compression ratio are the inputs that can control the performance of the slider crank mechanism and then its efficiency. Several combinations of these seven inputs are used and compared. The throughput engine torque predicted by the simulation is analyzed through two different regression models, with and without interaction terms, developed according to multi-linear regression using LU decomposition to solve system of algebraic equations. These models are validated. A regression model in seven inputs including their interaction terms lowered the polynomial degree from 3^rd degree to 1^st degree and suggested valid predictions and stable explanations.

Keywords: design of experiments, regression analysis, SI engine, statistical modeling

Procedia PDF Downloads 180

Authors: Nabila Louai, Fouad Khaldi, Houria Benharchache

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In this paper, the case of meeting a household’s electrical energy demand with hybrid systems has been examined. The objective is to study technological feasibility and economic viability of the electrification project by a hybrid system (PV/ wind) of a residential home located in Batna-Algeria and to reduce the emissions from traditional power by using renewable energy. An autonomous hybrid wind/photovoltaic (PV)/battery power system and a PV/Wind grid connected system, has been carried out using Hybrid Optimization Model for Electric Renewable (HOMER) simulation software. As a result, it has been found that electricity from the grid can be supplied at a lower price than electricity from renewable energy at this moment.

Keywords: batna, household, hybrid system, renewable energy, techno-economy

Procedia PDF Downloads 593

Authors: Wafa’ Alsharafat, Khalid Batiha, Alaa Kassab

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Wireless sensor network (WSN) is comprised of a huge number of small and cheap devices known as sensor nodes. Usually, these sensor nodes are massively and deployed randomly as in Ad-hoc over hostile and harsh environment to sense, collect and transmit data to the needed locations (i.e., base station). One of the main advantages of WSN is that the ability to work in unattended and scattered environments regardless the presence of humans such as remote active volcanoes environments or earthquakes. In WSN expanding network, lifetime is a major concern. Clustering technique is more important to maximize network lifetime. Nature-inspired algorithms are developed and optimized to find optimized solutions for various optimization problems. We proposed Energy Efficient Firefly Algorithm to improve network lifetime as long as possible.

Keywords: wireless network, SN, Firefly, energy efficiency

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Authors: Gabriel Ugalahi, Dominic S. Nyitamen

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This project seeks to improve Wi-Fi reception by utilizing the properties of directional microstrip patch antennae. Where there is a dense population of Wi-Fi signal, several signal sources transmitting on the same frequency band and indeed channel constitutes interference to each other. The time it takes for request to be received, resolved and response given between a user and the resource provider is increased considerably. By deploying a directional patch antenna with a narrow bandwidth, the range of frequency received is reduced and should help in limiting the reception of signal from unwanted sources. A rectangular microstrip patch antenna (RMPA) is designed to operate at the Industrial Scientific and Medical (ISM) band (2.4GHz) commonly used in Wi-Fi network deployment. The dimensions of the antenna are calculated and these dimensions are used to generate a model on Advanced Design System (ADS), a microwave simulator. Simulation results are then analyzed and necessary optimization is carried out to further enhance the radiation quality so as to achieve desired results. Impedance matching at 50Ω is also obtained by using the inset feed method. Final antenna dimensions obtained after simulation and optimization are then used to implement practical construction on an FR-4 double sided copper clad printed circuit board (PCB) through a chemical etching process using ferric chloride (Fe2Cl). Simulation results show an RMPA operating at a centre frequency of 2.4GHz with a bandwidth of 40MHz. A voltage standing wave ratio (VSWR) of 1.0725 is recorded on a return loss of -29.112dB at input port showing an appreciable match in impedance to a source of 50Ω. In addition, a gain of 3.23dBi and directivity of 6.4dBi is observed during far-field analysis. On deployment, signal reception from wireless devices is improved due to antenna gain. A test source with a received signal strength indication (RSSI) of -80dBm without antenna installed on the receiver was improved to an RSSI of -61dBm. In addition, the directional radiation property of the RMPA prioritizes signals by pointing in the direction of a preferred signal source thus, reducing interference from undesired signal sources. This was observed during testing as rotation of the antenna on its axis resulted to the gain of signal in-front of the patch and fading of signals away from the front.

Keywords: advanced design system (ADS), inset feed, received signal strength indicator (RSSI), rectangular microstrip patch antenna (RMPA), voltage standing wave ratio (VSWR), wireless fidelity (Wi-Fi)

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Authors: Iva Dvornik, Sandro Božić, Žana Božić Brkić

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System-dynamic simulating modelling is one of the most appropriate and successful scientific methods of the complex, non-linear, natural, technical and organizational systems. In the recent practice its methodology proved to be efficient in solving the problems of control, behavior, sensitivity and flexibility of the system dynamics behavior having a high degree of complexity, all these by computing simulation i.e. “under laboratory conditions” what means without any danger for observed realities. This essay deals with the research of the gas turbine dynamic process as well as the operating pump units and transformation of gas energy into hydraulic energy has been simulated. In addition, system mathematical model has been also researched (gas turbine- centrifugal pumps – pipeline pressure system – storage vessel).

Keywords: system dynamics, modelling, centrifugal pump, turbine, gases, continuous and discrete simulation, heuristic optimisation

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Authors: Nicolas Zufferey

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Ant algorithms are well-known metaheuristics which have been widely used since two decades. In most of the literature, an ant is a constructive heuristic able to build a solution from scratch. However, other types of ant algorithms have recently emerged: the discussion is thus not limited by the common framework of the constructive ant algorithms. Generally, at each generation of an ant algorithm, each ant builds a solution step by step by adding an element to it. Each choice is based on the greedy force (also called the visibility, the short term profit or the heuristic information) and the trail system (central memory which collects historical information of the search process). Usually, all the ants of the population have the same characteristics and behaviors. In contrast in this paper, a new type of ant metaheuristic is proposed, namely SMART (for Solution Methods with Ants Running by Types). It relies on the use of different population of ants, where each population has its own personality.

Keywords: ant algorithms, evolutionary procedures, metaheuristics, optimization, population-based methods

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Authors: Chia-Hung Liao, Shih-Chieh Lin

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X-ray computed tomography (CT) technology has been used in the electronics industry as one of the non-destructive inspection tools for years. The key advantage of X-ray computed tomography technology superior to traditional optical inspection is the penetrating characteristics of X-rays can be used to detect defects in the interior of objects. The objective of this study is to find a way to estimate the system geometric deviation of X-ray CT equipment. Projection trajectories of the characteristic points of standard parts were tracked, and ways to calculate the deviation of various geometric parameters of the system will be proposed and evaluated. A simulation study will be conducted to first find out the effects of system geometric deviation on projected trajectories. Then ways to estimate geometric deviation with collected trajectories will be proposed and tested through simulations.

Keywords: geometric calibration, X-ray computed tomography, trajectory tracing, reconstruction optimization

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Authors: Marwa Ragab, Eman El-Kimary

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Chiral separation and analysis of omeprazole and naproxen enantiomers in tablets were achieved using high-performance liquid chromatographic method with diode array detection (HPLC-DAD). Kromasil Cellucoat chiral column was used as a stationary phase for separation and the eluting solvent consisted of hexane, isopropanol and trifluoroacetic acid in a ratio of: 90, 9.9 and 0.1, respectively. The chromatographic system was suitable for the enantiomeric separation and analysis of active isomers of the drugs. Resolution values of 2.17 and 3.84 were obtained after optimization of the chromatographic conditions for omeprazole and naproxen isomers, respectively. The determination of S-isomers of each drug in their dosage form was fully validated.

Keywords: chiral analysis, esomeprazole, S-Naproxen, HPLC-DAD

Procedia PDF Downloads 297

Authors: Sachin Aggarwal, Sarah Kassinger, Nicholas Hoffman

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Geometry simplification is a key step in performing conjugate heat transfer analysis using CFD. This paper proposes a standard methodology for the geometry simplification of rotating machines, such as electrical generators and electrical motors (both air and liquid-cooled). These machines are extensively deployed throughout the aerospace and automotive industries, where optimization of weight, volume, and performance is paramount -especially given the current global transition to renewable energy sources and vehicle hybridization and electrification. Conjugate heat transfer analysis is an essential step in optimizing their complex design. This methodology will help in reducing convergence issues due to poor mesh quality, thus decreasing computational cost and overall analysis time.

Keywords: CFD, electrical machines, Geometry simplification, heat transfer

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Authors: Bilal Haider, Farhan Aadil

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A Vehicular Ad hoc Network (VANET) provides various services to end-users traveling on the road at high speeds. However, this high-speed mobility of mobile nodes can cause frequent service disruptions. Various mobility management protocols exist for managing node mobility, but due to their centralized nature, they tend to suffer in the VANET environment. In this research, we proposed a distributed mobility management protocol using software-defined networks (SDN) for VANETs. Instead of relying on a centralized mobility anchor, the mobility functionality is distributed at multiple infrastructural nodes. The protocol is based on the classical Proxy Mobile IP version 6 (PMIPv6). It is evident from simulation results that this work has improved the network performance with respect to nodes throughput, delay, and packet loss.

Keywords: SDN, VANET, mobility management, optimization

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Authors: Oscar Vega Camacho, Andrea Vargas, Ellery Ariza

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This paper presents the application of finite dynamic programming, specifically the "Markov Chain" model, as part of the decision making process of a company in the cosmetics sector located in the vicinity of Bogota DC. The objective of this process was to decide whether the company should completely reconstruct its waste water treatment plant or instead optimize the plant through the addition of equipment. The goal of both of these options was to make the required improvements in order to comply with parameters established by national legislation regarding the treatment of waste before it is released into the environment. This technique will allow the company to select the best option and implement a solution for the processing of waste to minimize environmental damage and the acquisition and implementation costs.

Keywords: decision making, markov chain, optimization, waste water

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Authors: Adinew Gebremeskel Tizazu

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Nowadays, in our world of technological development, there is an enhanced intention imposed on the building construction industry to improve the time, economy, and structural efficiency of structures. Modern profiled steel sheets are mostly designed as formwork and tensile reinforcement. This research is concerned with the optimal design of profiled steel sheets for composite slabs. Apart from satisfying the safety requirement, the design should be economical. For a given condition, there might be a large number of alternatives that satisfy the requirement set by the codes. But the designer must be in a position to choose the design, which is optimal against certain measures of optimality. Therefore, the designers have to do some optimization to arrive at such a design. In this research, the optimal cross-sectional dimensions of profiled steel sheets will be determined by considering different spans, loadings, and materials.

Keywords: profiled sheeting, optimal cross-sectional dimensions, cold-formed profiled sheets, composite slab

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Authors: Zhuofan Cheng, Qiongda Hu, Mohammed El-Hajjar, Basel Halak

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Multiple-input multiple-output (MIMO) systems can allow significantly higher data rates compared to single-antenna-aided systems. They are expected to be a prominent part of the 5G communication standard. However, these decoders suffer from high power consumption. This work presents a design technique in order to improve the energy efficiency of MIMO systems; this facilitates their use in the next generation of battery-operated communication devices such as mobile phones and tablets. The proposed optimization approach consists of the use of low complexity lattice reduction algorithm in combination with an adaptive VLSI implementation. The proposed design has been realized and verified in 65nm technology. The results show that the proposed design is significantly more energy-efficient than conventional K-best MIMO systems.

Keywords: energy, lattice reduction, MIMO, VLSI

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Authors: Jianqin Qu

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This paper proposes a rigid point set matching algorithm in arbitrary dimensions based on the idea of symmetric covariant function. A group of functions of the points in the set are formulated using rigid invariants. Each of these functions computes a pair of correspondence from the given point set. Then the computed correspondences are used to recover the unknown rigid transform parameters. Each computed point can be geometrically interpreted as the weighted mean center of the point set. The algorithm is compact, fast, and dimension free without any optimization process. It either computes the desired transform for noiseless data in linear time, or fails quickly in exceptional cases. Experimental results for synthetic data and 2D/3D real data are provided, which demonstrate potential applications of the algorithm to a wide range of problems.

Keywords: covariant point, point matching, dimension free, rigid registration

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Authors: Shimaa M. Elsaeed, Reem K. Farag, Ibrahim M. Nassar

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Hydrogel conductive polymer nanocomposite fabricated via in-situ polymerization of polyaniline (PANI) inside thermosensitive hydrogels based on hydroxy ethyl meth acrylate (HEMA) copolymer with 2-acrylamido-2-methyl propane sulfonic acid (AMPS). SEM micrographs show the nanometric size of the conductive material (polyaniline, PANI) dispersed in the hydrogel matrix. The swelling parameters of hydrogel are measured. The incorporation of PANI improves the mechanical properties and swelling up to 30,000% without breaking. X-ray diffraction shows that typical polyaniline crystallization is formed in composite, which is advantageous to increase the electrical conductivity of the composite hydrogel. Open-circuit voltage (I-V) curve fill factor of the highest photo-conversion efficiency and enhanced to use in solar cell.

Keywords: hydrogel, solar cell, conductive polymer, nanocomposite

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Authors: Michael Gidey Gebru

Abstract:

Most DEA models operate in a static environment with input and output parameters that are chosen by deterministic data. However, due to ambiguity brought on shifting market conditions, input and output data are not always precisely gathered in real-world scenarios. Fuzzy numbers can be used to address this kind of ambiguity in input and output data. Therefore, this work aims to expand crisp DEA into DEA with fuzzy environment. In this study, the input and output data are regarded as fuzzy triangular numbers. Then, the DEA model with fuzzy environment is solved using a multi-objective method to gauge the Decision Making Units’ efficiency. Finally, the developed DEA model is illustrated with an application on real data 50 educational institutions.

Keywords: efficiency, DEA, fuzzy, decision making units, higher education institutions

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Authors: E. Moroydor Derun, N. Tugrul, F. T. Senberber, A. S. Kipcak, S. Piskin

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In this research, copper borates are synthesized by the reaction of copper sulfate pentahydrate (CuSO4.5H2O) and tincalconite (Na2O4B7.10H2O). The experimental parameters are selected as 80°C reaction temperature and 60 of reaction time. The effect of mole ratio of CuSO4.5H2O to Na2O4B7.5H2O is studied. For the identification analyses X-Ray Diffraction (XRD) and Fourier Transform Infrared Spectroscopy (FT-IR) techniques are used. At the end of the experiments, synthesized copper borate is matched with the powder diffraction file of “00-001-0472” [Cu(BO2)2] and characteristic vibrations between B and O atoms are seen. The proper crystals are obtained at the mole ratio of 3:1. This study showed that simplified synthesis process is suitable for the production of copper borate minerals.

Keywords: hydrothermal synthesis, copper borates, copper sulfate, tincalconite

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Authors: Chhaya Gangwal, R. N. Bhaumik, Shishir Kumar

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Handling uncertainty and impreciseness of knowledge appears to be a challenging task in Information Systems. Intuitionistic fuzzy (IF) and rough set theory enhances databases by allowing it for the management of uncertainty and impreciseness. This paper presents a new efficient query optimization technique for the multi-valued or imprecise IF rough database. The usefulness of this technique was illustrated on malaria knowledge from the rural tribal communities of Tripura where most of the information is multi-valued and imprecise. Then, the querying about knowledge on malaria is executed into SQL server to make the implementation of IF rough data querying simpler.

Keywords: intuitionistic fuzzy set, rough set, relational database, IF rough relational database

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Authors: Aydin Teymourifar, Gurkan Ozturk

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In this paper, a new hybrid Hopfield neural network is proposed for the dynamic, flexible job shop scheduling problem. A new heuristic based and easy to implement energy function is designed for the Hopfield neural network, which penalizes the constraints violation and decreases makespan. Moreover, for enhancing the performance, several heuristics are integrated to it that achieve active, and non-delay schedules also, prevent early convergence of the neural network. The suggested algorithm that is designed as a generalization of the previous studies for the flexible and dynamic scheduling problems can be used for solving real scheduling problems. Comparison of the presented hybrid method results with the previous studies results proves its efficiency.

Keywords: dynamic flexible job shop scheduling, neural network, heuristics, constrained optimization

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Authors: Juliana A. B. Silva, Caio H. T. L. Albuquerque, Leonardo L. dos Santos, Cristiane K. Oliveira, Ivani Malvestiti, Fernando Hallwass, Ricardo L. Longo

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Complexes with lanthanide ions have been extensively studied due to their applications as luminescent, magnetic and catalytic materials as molecular or extended crystals, thin films, glasses, polymeric matrices, ionic liquids, and in solution. NMR chemical shift data in solution have been reported and suggest fluxional structures in a wide range of coordination compounds with rare earth ions. However, the fluxional mechanisms for these compounds are still not established. This structural fluxionality may affect the photophysical, catalytic and magnetic properties in solution. Thus, understanding the structural interconversion mechanisms may aid the design of coordination compounds with, for instance, improved (electro)luminescence, catalytic and magnetic behaviors. The [Eu(btfa)₃bipy] complex, where btfa= 4,4,4-trifluoro-1-phenyl-1,3-butanedionate and bipy= 2,2’-bipiridyl, has a well-defined X-ray crystallographic structure and preliminary 1H NMR data suggested a structural fluxionality. Thus, we have investigated a series of coordination compounds with lanthanide ions [Ln(btfa)₃L], where Ln = La, Eu, Gd or Yb and L= bipy or phen (phen=1,10-phenanthroline) using a combined theoretical-experimental approach. These complexes were synthesized and fully characterized, and detailed NMR measurements were obtained. They were also studied by quantum chemical computational methods (DFT-PBE0). The aim was to determine the relevant factors in the structure of these compounds that favor or not the fluxional behavior. Measurements of the 1H NMR signals at variable temperature in CD₂Cl₂ of the [Eu(btfa)₃L] complexes suggest that these compounds have a fluxional structure, because the crystal structure has non-equivalent btfa ligands that should lead to non-equivalent hydrogen atoms and thus to more signals in the NMR spectra than those obtained at room temperature, where all hydrogen atoms of the btfa ligands are equivalent, and phen ligand has an effective vertical symmetry plane. For the [Eu(btfa)₃bipy] complex, the broadening of the signals at –70°C provides a lower bound for the coalescence temperature, which indicates the energy barriers involved in the structural interconversion mechanisms are quite small. These barriers and, consequently, the coalescence temperature are dependent upon the radii of the lanthanide ion as well as to their paramagnetic effects. The PBE0 calculated structures are in very good agreement with the crystallographic data and, for the [Eu(btfa)₃bipy] complex, this method provided several distinct structures with almost the same energy. However, the energy barrier for structural interconversion via dissociative pathways were found to be quite high and could not explain the experimental observations. Whereas the pseudo-rotation pathways, involving the btfa and bipy ligands, have very small activation barriers, in excellent agreement with the NMR data. The results also showed an increase in the activation barrier along the lanthanide series due to the decrease of the ionic radii and consequent increase of the steric effects. TD-DFT calculations showed a dependence of the ligand donor state energy with different structures of the complex [Eu(btfa)₃phen], which can affect the energy transfer rates and the luminescence. The energy required to promote the structural fluxionality may also enhance the luminescence quenching in solution. These results can aid in the design of more luminescent compounds and more efficient devices.

Keywords: computational chemistry, lanthanide-based compounds, NMR, structural fluxionality

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Authors: Antti Nurminen, Avleen Malhi

Abstract:

Significant progress in intelligent systems in combination with exceedingly wide application domains having machine learning as the core technology are usually opaque, non-intuitive, and commonly complex for human users. We use innovative IoT technology which monitors and analyzes moisture, humidity, luminosity and temperature levels to assist end users for optimization of environmental conditions for their houseplants. For plant health monitoring, we construct a system yielding the Normalized Difference Vegetation Index (NDVI), supported by visual validation by users. We run the system for a selected plant, basil, in varying environmental conditions to cater for typical home conditions, and bootstrap our AI with the acquired data. For end users, we implement a web based user interface which provides both instructions and explanations.

Keywords: explainable artificial intelligence, intelligent agent, IoT, NDVI

Procedia PDF Downloads 158