Search results for: Ming Show Wong
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 10798

Search results for: Ming Show Wong

8968 A Comparison between TM: TM Co Doped and TM: RE Co Doped ZnO Based Advanced Materials for Spintronics Applications; Structural, Optical and Magnetic Property Analysis

Authors: V. V. Srinivasu, Jayashree Das

Abstract:

Owing to the industrial and technological importance, transition metal (TM) doped ZnO has been widely chosen for many practical applications in electronics and optoelectronics. Besides, though still a controversial issue, the reported room temperature ferromagnetism in transition metal doped ZnO has added a feather to its excellence and importance in current semiconductor research for prospective application in Spintronics. Anticipating non controversial and improved optical and magnetic properties, we adopted co doping method to synthesise polycrystalline Mn:TM (Fe,Ni) and Mn:RE(Gd,Sm) co doped ZnO samples by solid state sintering route with compositions Zn1-x (Mn:Fe/Ni)xO and Zn1-x(Mn:Gd/Sm)xO and sintered at two different temperatures. The structure, composition and optical changes induced in ZnO due to co doping and sintering were investigated by XRD, FTIR, UV, PL and ESR studies. X-ray peak profile analysis (XPPA) and Williamson-Hall analysis carried out shows changes in the values of stress, strain, FWHM and the crystallite size in both the co doped systems. FTIR spectra also show the effect of both type of co doping on the stretching and bending bonds of ZnO compound. UV-Vis study demonstrates changes in the absorption band edge as well as the significant change in the optical band gap due to exchange interactions inside the system after co doping. PL studies reveal effect of co doping on UV and visible emission bands in the co doped systems at two different sintering temperatures, indicating the existence of defects in the form of oxygen vacancies. While the TM: TM co doped samples of ZnO exhibit ferromagnetism at room temperature, the TM: RE co doped samples show paramagnetic behaviour. The magnetic behaviours observed are supported by results from Electron Spin resonance (ESR) study; which shows sharp resonance peaks with considerable line width (∆H) and g values more than 2. Such values are usually found due to the presence of an internal field inside the system giving rise to the shift of resonance field towards the lower field. The g values in this range are assigned to the unpaired electrons trapped in oxygen vacancies. TM: TM co doped ZnO samples exhibit low field absorption peaks in their ESR spectra, which is a new interesting observation. We emphasize that the interesting observations reported in this paper may be considered for the improved futuristic applications of ZnO based materials.

Keywords: co-doping, electro spin resonance, microwave absorption, spintronics

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8967 Digital Forgery Detection by Signal Noise Inconsistency

Authors: Bo Liu, Chi-Man Pun

Abstract:

A novel technique for digital forgery detection by signal noise inconsistency is proposed in this paper. The forged area spliced from the other picture contains some features which may be inconsistent with the rest part of the image. Noise pattern and the level is a possible factor to reveal such inconsistency. To detect such noise discrepancies, the test picture is initially segmented into small pieces. The noise pattern and level of each segment are then estimated by using various filters. The noise features constructed in this step are utilized in energy-based graph cut to expose forged area in the final step. Experimental results show that our method provides a good illustration of regions with noise inconsistency in various scenarios.

Keywords: forgery detection, splicing forgery, noise estimation, noise

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8966 Harmony Search-Based K-Coverage Enhancement in Wireless Sensor Networks

Authors: Shaimaa M. Mohamed, Haitham S. Hamza, Imane A. Saroit

Abstract:

Many wireless sensor network applications require K-coverage of the monitored area. In this paper, we propose a scalable harmony search based algorithm in terms of execution time, K-Coverage Enhancement Algorithm (KCEA), it attempts to enhance initial coverage, and achieve the required K-coverage degree for a specific application efficiently. Simulation results show that the proposed algorithm achieves coverage improvement of 5.34% compared to K-Coverage Rate Deployment (K-CRD), which achieves 1.31% when deploying one additional sensor. Moreover, the proposed algorithm is more time efficient.

Keywords: Wireless Sensor Networks (WSN), harmony search algorithms, K-Coverage, Mobile WSN

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8965 Quadrotor in Horizontal Motion Control and Maneuverability

Authors: Ali Oveysi Sarabi

Abstract:

In this paper, controller design for the attitude and altitude dynamics of an outdoor quadrotor, which is constructed with low cost actuators and drivers, is aimed. Before designing the controller, the quadrotor is modeled mathematically in Matlab-Simulink environment. To control attitude dynamics, linear quadratic regulator (LQR) based controllers are designed, simulated and applied to the system. Two different proportional-integral-derivative action (PID) controllers are designed to control yaw and altitude dynamics. During the implementation of the designed controllers, different test setups are used. Designed controllers are implemented and tuned on the real system using xPC Target. Tests show that these basic control structures are successful to control the attitude and altitude dynamics.

Keywords: helicopter balance, flight dynamics, autonomous landing, control robotics

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8964 Nanoparticles on Biological Biomarquers Models: Paramecium Tetraurelia and Helix aspersa

Authors: H. Djebar, L. Khene, M. Boucenna, M. R. Djebar, M. N. Khebbeb, M. Djekoun

Abstract:

Currently in toxicology, use of alternative models permits to understand the mechanisms of toxicity at different levels of cells. Objectives of our research concern the determination of NPs ZnO, TiO2, AlO2, and FeO2 effect on ciliate protist freshwater Paramecium sp and Helix aspersa. The result obtained show that NPs increased antioxidative enzyme activity like catalase, glutathione –S-transferase and level GSH. Also, cells treated with high concentrations of NPs showed a high level of MDA. In conclusion, observations from growth and enzymatic parameters suggest on one hand that treatment with NPs provokes an oxidative stress and on the other that snale and paramecium are excellent alternatives models for ecotoxicological studies.

Keywords: NPs, GST, catalase, GSH, MDA, toxicity, snale and paramecium

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8963 Commutativity of Fractional Order Linear Time-Varying System

Authors: Salisu Ibrahim

Abstract:

The paper studies the commutativity associated with fractional order linear time-varying systems (LTVSs), which is an important area of study in control systems engineering. In this paper, we explore the properties of these systems and their ability to commute. We proposed the necessary and sufficient condition for commutativity for fractional order LTVSs. Through a simulation and mathematical analysis, we demonstrate that these systems exhibit commutativity under certain conditions. Our findings have implications for the design and control of fractional order systems in practical applications, science, and engineering. An example is given to show the effectiveness of the proposed method which is been computed by Mathematica and validated by the use of Matlab (Simulink).

Keywords: fractional differential equation, physical systems, equivalent circuit, and analog control

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8962 CDIO-Based Teaching Reform for Software Project Management Course

Authors: Liping Li, Wenan Tan, Na Wang

Abstract:

With the rapid development of information technology, project management has gained more and more attention recently. Based on CDIO, this paper proposes some teaching reform ideas for software project management curriculum. We first change from Teacher-centered classroom to Student-centered and adopt project-driven, scenario animation show, teaching rhythms, case study and team work practice to improve students' learning enthusiasm. Results showed these attempts have been well received and very effective; as well, students prefer to learn with this curriculum more than before the reform.

Keywords: CDIO, teaching reform, engineering education, project-driven, scenario animation simulation

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8961 Predicting Photovoltaic Energy Profile of Birzeit University Campus Based on Weather Forecast

Authors: Muhammad Abu-Khaizaran, Ahmad Faza’, Tariq Othman, Yahia Yousef

Abstract:

This paper presents a study to provide sufficient and reliable information about constructing a Photovoltaic energy profile of the Birzeit University campus (BZU) based on the weather forecast. The developed Photovoltaic energy profile helps to predict the energy yield of the Photovoltaic systems based on the weather forecast and hence helps planning energy production and consumption. Two models will be developed in this paper; a Clear Sky Irradiance model and a Cloud-Cover Radiation model to predict the irradiance for a clear sky day and a cloudy day, respectively. The adopted procedure for developing such models takes into consideration two levels of abstraction. First, irradiance and weather data were acquired by a sensory (measurement) system installed on the rooftop of the Information Technology College building at Birzeit University campus. Second, power readings of a fully operational 51kW commercial Photovoltaic system installed in the University at the rooftop of the adjacent College of Pharmacy-Nursing and Health Professions building are used to validate the output of a simulation model and to help refine its structure. Based on a comparison between a mathematical model, which calculates Clear Sky Irradiance for the University location and two sets of accumulated measured data, it is found that the simulation system offers an accurate resemblance to the installed PV power station on clear sky days. However, these comparisons show a divergence between the expected energy yield and actual energy yield in extreme weather conditions, including clouding and soiling effects. Therefore, a more accurate prediction model for irradiance that takes into consideration weather factors, such as relative humidity and cloudiness, which affect irradiance, was developed; Cloud-Cover Radiation Model (CRM). The equivalent mathematical formulas implement corrections to provide more accurate inputs to the simulation system. The results of the CRM show a very good match with the actual measured irradiance during a cloudy day. The developed Photovoltaic profile helps in predicting the output energy yield of the Photovoltaic system installed at the University campus based on the predicted weather conditions. The simulation and practical results for both models are in a very good match.

Keywords: clear-sky irradiance model, cloud-cover radiation model, photovoltaic, weather forecast

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8960 Consumers Perception on 'Preloved' Luxury Goods in the Malaysian Context

Authors: Noor Shakila Shaari

Abstract:

Though consumptions of luxury goods have had significant attention over the years, ‘preloved’ luxury goods remains a somewhat limited area of study especially in Asian countries such as Malaysia. This paper examines the relevancy of the framework for luxury goods in context to ‘preloved’ luxury goods and whether these two holds the same perception and purchase intention in the eyes of the consumer. A conceptualize framework was derived and findings show that self-expression, conspicuous behaviour and value-expressive and social-adjustive functions are key factors to consumers perception and buying intention of ‘preloved’ luxury goods.

Keywords: consumer behaviour, consumer perception, luxury goods, Malaysia, preloved luxury goods, purchase intention

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8959 Student Absenteeism as a Challenge for Inclusion: A Comparative Study of Primary Schools in an Urban City in India

Authors: Deepa Idnani

Abstract:

Attendance is an important factor in school success among children. Studies show that better attendance is related to higher academic achievement for students of all backgrounds, but particularly for children with lower socio-economic status. Beginning from the early years, students who attend school regularly score higher on tests than their peers who are frequently absent. The present study in different types of School In Delhi tries to highlight the impact of student absenteeism and the challenges it poses for the students. The study relies on Lewin ‘Model of Exclusion’ and tries to focus on the analysis of children with special needs and the inclusion and exclusion of students in the school.

Keywords: student absenteeism, pedagogy, learning, right to education act, exclusion

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8958 Fuzzy Inference Based Modelling of Perception Reaction Time of Drivers

Authors: U. Chattaraj, K. Dhusiya, M. Raviteja

Abstract:

Perception reaction time of drivers is an outcome of human thought process, which is vague and approximate in nature and also varies from driver to driver. So, in this study a fuzzy logic based model for prediction of the same has been presented, which seems suitable. The control factors, like, age, experience, intensity of driving of the driver, speed of the vehicle and distance of stimulus have been considered as premise variables in the model, in which the perception reaction time is the consequence variable. Results show that the model is able to explain the impacts of the control factors on perception reaction time properly.

Keywords: driver, fuzzy logic, perception reaction time, premise variable

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8957 Robust Control of a Dynamic Model of an F-16 Aircraft with Improved Damping through Linear Matrix Inequalities

Authors: J. P. P. Andrade, V. A. F. Campos

Abstract:

This work presents an application of Linear Matrix Inequalities (LMI) for the robust control of an F-16 aircraft through an algorithm ensuring the damping factor to the closed loop system. The results show that the zero and gain settings are sufficient to ensure robust performance and stability with respect to various operating points. The technique used is the pole placement, which aims to put the system in closed loop poles in a specific region of the complex plane. Test results using a dynamic model of the F-16 aircraft are presented and discussed.

Keywords: F-16 aircraft, linear matrix inequalities, pole placement, robust control

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8956 Simulations of NACA 65-415 and NACA 64-206 Airfoils Using Computational Fluid Dynamics

Authors: David Nagy

Abstract:

This paper exemplifies the influence of the purpose of an aircraft on the aerodynamic properties of its airfoil. In particular, the research takes into consideration two types of aircraft, namely cargo aircraft and military high-speed aircraft and compares their airfoil characteristics using their NACA airfoils as well as computational fluid dynamics. The results show that airfoils of aircraft designed for cargo have a heavier focus on maintaining a large lift force whereas speed-oriented airplanes focus on minimizing the drag force.

Keywords: aerodynamic simulation, aircraft, airfoil, computational fluid dynamics, lift to drag ratio, NACA 64-206, NACA 65-415

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8955 Resistive Switching Characteristics of Resistive Random Access Memory Devices after Furnace Annealing Processes

Authors: Chi-Yan Chu, Kai-Chi Chuang, Huang-Chung Cheng

Abstract:

In this study, the RRAM devices with the TiN/Ti/HfOx/TiN structure were fabricated, then the electrical characteristics of the devices without annealing and after 400 °C and 500 °C of the furnace annealing (FA) temperature processes were compared. The RRAM devices after the FA’s 400 °C showed the lower forming, set and reset voltages than the other devices without annealing. However, the RRAM devices after the FA’s 500 °C did not show any electrical characteristics because the TiN/Ti/HfOx/TiN device was oxidized, as shown in the XPS analysis. From these results, the RRAM devices after the FA’s 400 °C showed the best electrical characteristics.

Keywords: RRAM, furnace annealing (FA), forming, set and reset voltages, XPS

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8954 A Dynamic Round Robin Routing for Z-Fat Tree

Authors: M. O. Adda

Abstract:

In this paper, we propose a topology called Zoned fat tree (Z-Fat tree) which is a further extension to the classical fat trees. The extension relates to the provision of extra degree of connectivity to maximize the number of deployed ports per routing nodes, and hence increases the bisection bandwidth especially for slimmed fat trees. The extra links, when classical routing is used, tend, in deterministic environment, to be under-utilized for some traffic patterns, hence achieving poor performance. We suggest two versions of a dynamic round robin scheme that outperforms the classical D-mod-k and S-mod-K routing and show by simulation that our proposal utilize all the extra added links to the classical fat tree, and achieve better performance for general applications.

Keywords: deterministic routing, fat tree, interconnection, traffic pattern

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8953 A Mathematical-Based Formulation of EEG Fluctuations

Authors: Razi Khalafi

Abstract:

Brain is the information processing center of the human body. Stimuli in form of information are transferred to the brain and then brain makes the decision on how to respond to them. In this research we propose a new partial differential equation which analyses the EEG signals and make a relationship between the incoming stimuli and the brain response to them. In order to test the proposed model, a set of external stimuli applied to the model and the model’s outputs were checked versus the real EEG data. The results show that this model can model the EEG signal well. The proposed model is useful not only for modeling of the EEG signal in case external stimuli but it can be used for the modeling of brain response in case of internal stimuli.

Keywords: Brain, stimuli, partial differential equation, response, eeg signal

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8952 The Station and Value of Beauty in Islam Based on the Holy Quran

Authors: Hamidreza Qaderi

Abstract:

Beauty is a part of our life and we as Muslims cannot ignore it. Furthermore, Islam did not ignore. God in Quran has used words that mean beauty many times. Zain «زین» and its synonyms are some of that words that are used 46 times in a different meaning of beauty. Some of them are mentioned to worldly beauty and not acceptable beauty and other of them are mentioned to the Moral beauty. In this article, the meaning of Zain 'beauty' in Surah Al Aaraf (The Heights) is explained and described. In fact, there are specific signs about beauty in the 31 and 32 verses of this Surah in which the station of beauty can determine. For clarification of this issue, the analytic philosophy method is used to express the relation between this word and aesthetics and beauty in this article. The results of this research show that the beauty is an important issue in Islam as much as God order to Muslims to be beautiful when they want to pray.

Keywords: beauty, Quran, al zinah, Zain

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8951 On-Road Text Detection Platform for Driver Assistance Systems

Authors: Guezouli Larbi, Belkacem Soundes

Abstract:

The automation of the text detection process can help the human in his driving task. Its application can be very useful to help drivers to have more information about their environment by facilitating the reading of road signs such as directional signs, events, stores, etc. In this paper, a system consisting of two stages has been proposed. In the first one, we used pseudo-Zernike moments to pinpoint areas of the image that may contain text. The architecture of this part is based on three main steps, region of interest (ROI) detection, text localization, and non-text region filtering. Then, in the second step, we present a convolutional neural network architecture (On-Road Text Detection Network - ORTDN) which is considered a classification phase. The results show that the proposed framework achieved ≈ 35 fps and an mAP of ≈ 90%, thus a low computational time with competitive accuracy.

Keywords: text detection, CNN, PZM, deep learning

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8950 Cold Spray Fabrication of Coating for Highly Corrosive Environment

Authors: Harminder Singh

Abstract:

Cold spray is a novel and emerging technology for the fabrication of coating. In this study, coating is successfully developed by this process on superalloy surface. The selected coating composition is already proved as corrosion resistant. The microstructure of the newly developed coating is examined by various characterization techniques, for testing its suitability for high temperature corrosive conditions of waste incinerator. The energy producing waste incinerators are still running at low efficiency, mainly due to their chlorine based highly corrosive conditions. The characterization results show that the developed cold sprayed coating structure is suitable for its further testing in highly aggressive conditions.

Keywords: coating, cold spray, corrosion, microstructure

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8949 Numerical Calculation of Heat Transfer in Water Heater

Authors: Michal Spilacek, Martin Lisy, Marek Balas, Zdenek Skala

Abstract:

This article is trying to determine the status of flue gas that is entering the KWH heat exchanger from combustion chamber in order to calculate the heat transfer ratio of the heat exchanger. Combination of measurement, calculation, and computer simulation was used to create a useful way to approximate the heat transfer rate. The measurements were taken by a number of sensors that are mounted on the experimental device and by a thermal imaging camera. The results of the numerical calculation are in a good correspondence with the real power output of the experimental device. Results show that the research has a good direction and can be used to propose changes in the construction of the heat exchanger, but still needs enhancements.

Keywords: heat exchanger, heat transfer rate, numerical calculation, thermal images

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8948 The Effect of Absolute and Relative Deprivation on Homicides in Brazil

Authors: Temidayo James Aransiola, Vania Ceccato, Marcelo Justus

Abstract:

This paper investigates the effect of absolute deprivation (proxy unemployment) and relative deprivation (proxy income inequality) on homicide levels in Brazil. A database from the Brazilian Information System about Mortality and Census of the year 2000 and 2010 was used to estimate negative binomial models of homicide levels controlling for socioeconomic, demographic and geographic factors. Findings show that unemployment and income inequality affect homicides levels and that the effect of the former is more pronounced compared to the latter. Moreover, the combination of income inequality and unemployment exacerbates the overall effect of deprivation on homicide levels.

Keywords: deprivation, inequality, interaction, unemployment, violence

Procedia PDF Downloads 139
8947 Effects of Operating Conditions on Creep Life of Industrial Gas Turbine

Authors: Enyia James Diwa, Dodeye Ina Igbong, Archibong Eso Archibong

Abstract:

The creep life of an industrial gas turbine is determined through a physics-based model used to investigate the high pressure temperature (HPT) of the blade in use. A performance model was carried out via the Cranfield University TURBOMATCH simulation software to size the blade and to determine the corresponding stress. Various effects such as radial temperature distortion factor, turbine entry temperature, ambient temperature, blade metal temperature, and compressor degradation on the blade creep life were investigated. The output results show the difference in creep life and the location of failure along the span of the blade enabling better-informed advice for the gas turbine operator.

Keywords: creep, living, performance, degradation

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8946 Activated Carbons Prepared from Date Pits for Hydrogen Storage

Authors: M. Belhachemi, M. Monteiro de Castro, M. Casco, A. Sepúlveda-Escribano, F. Rodríguez-Reinoso

Abstract:

In this study, activated carbons were prepared from Algerian date pits using thermal activation with CO2 or steam. The prepared activated carbons were doped by vanadium oxide in order to increase the H2 adsorption capacity. The adsorbents were characterized by N2 and CO2 adsorption at 77 K and 273K, respectively. The hydrogen adsorption experiments were carried at 298K in the 0–100 bar pressure range using a volumetric equipment. The results show that the H2 adsorption capacity is influenced by the size and volume of micropores in the activated carbon adsorbent. Furthermore, vanadium doping of activated carbons has a slight positive effect on H2 storage.

Keywords: hydrogen storage, activated carbon, vanadium doping, adsorption

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8945 Proposal Evaluation of Critical Success Factors (CSF) in Lean Manufacturing Projects

Authors: Guilherme Gorgulho, Carlos Roberto Camello Lima

Abstract:

Critical success factors (CSF) are used to design the practice of project management that can lead directly or indirectly to the success of the project. This management includes many elements that have to be synchronized in order to ensure the project on-time delivery, quality and the lowest possible cost. The objective of this work is to develop a proposal for evaluation of the FCS in lean manufacturing projects, and apply the evaluation in a pilot project. The results show that the use of continuous improvement programs in organizations brings benefits as the process cost reduction and improve productivity.

Keywords: continuous improvement, critical success factors (csf), lean thinking, project management

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8944 Multiple-Lump-Type Solutions of the 2D Toda Equation

Authors: Jian-Ping Yu, Wen-Xiu Ma, Yong-Li Sun, Chaudry Masood Khalique

Abstract:

In this paper, a 2d Toda equation is studied, which is a classical integrable system and plays a vital role in mathematics, physics and other areas. New lump-type solution is constructed by using the Hirota bilinear method. One interesting feature of this research is that this lump-type solutions possesses two types of multiple-lump-type waves, which are one- and two-lump-type waves. Moreover, the corresponding 3d plots, density plots and contour plots are given to show the dynamical features of the obtained multiple-lump-type solutions.

Keywords: 2d Toda equation, Hirota bilinear method, Lump-type solution, multiple-lump-type solution

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8943 Discovering the Relationship between Teaching Creativity and Creative Writing in Pakistan

Authors: Humaira Irfan Khan

Abstract:

The paper explores teaching of creative writing in Pakistani classroom. The data collected from the questionnaire and focus group interview with a large public sector university’s Master of Arts in English students, who are also in-service school teachers, discovers that English teachers in Pakistan do not teach to develop the creative writing of pupils. The findings show that English teachers can define creative writing but are confused about strategies needed in rousing learners’ interest in creative writing. The teachers make their students memorise compositions from the textbooks to be reproduced in class. English teachers must be encouraged and trained to engage in activities that are essential for enhancing creative writing in schools.

Keywords: creative writing, teaching creative writing, textbooks, Pakistan

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8942 Mindset Change: Unlocking the Potential for Community-Based Rural Development in Uganda

Authors: Daisy Owomugasho Ndikuno

Abstract:

The paper explores the extent to which mindset change has been critical in the community rural development in Uganda. It is descriptive research with The Parish Development Model as a case study. The results show that rural community development is possible and its success largely depends on harnessing local resources and knowledge; leveraging education, empowerment and awareness; creating sustainable livelihoods and encouraging entrepreneurship and innovation; access to financial resources; and building collaborative networks and partnerships. In all these, the role of mindset change is critical. By instilling a positive, collaborative and innovative mindset, rural communities can overcome challenges and chat a path towards sustainable development.

Keywords: community, development, mindset, change

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8941 Curve Fitting by Cubic Bezier Curves Using Migrating Birds Optimization Algorithm

Authors: Mitat Uysal

Abstract:

A new met heuristic optimization algorithm called as Migrating Birds Optimization is used for curve fitting by rational cubic Bezier Curves. This requires solving a complicated multivariate optimization problem. In this study, the solution of this optimization problem is achieved by Migrating Birds Optimization algorithm that is a powerful met heuristic nature-inspired algorithm well appropriate for optimization. The results of this study show that the proposed method performs very well and being able to fit the data points to cubic Bezier Curves with a high degree of accuracy.

Keywords: algorithms, Bezier curves, heuristic optimization, migrating birds optimization

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8940 A Human Activity Recognition System Based on Sensory Data Related to Object Usage

Authors: M. Abdullah, Al-Wadud

Abstract:

Sensor-based activity recognition systems usually accounts which sensors have been activated to perform an activity. The system then combines the conditional probabilities of those sensors to represent different activities and takes the decision based on that. However, the information about the sensors which are not activated may also be of great help in deciding which activity has been performed. This paper proposes an approach where the sensory data related to both usage and non-usage of objects are utilized to make the classification of activities. Experimental results also show the promising performance of the proposed method.

Keywords: Naïve Bayesian, based classification, activity recognition, sensor data, object-usage model

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8939 QSAR Study and Haptotropic Rearrangement in Estradiol Derivatives

Authors: Mohamed Abd Esselem Dems, Souhila Laib, Nadjia Latelli, Nadia Ouddai

Abstract:

In this work, we have developed QSAR model for Relative Binding Affinity (RBA) of a large diverse set of estradiol among these derivatives, the organometallic derivatives. By dividing the dataset into a training set of 24 compounds and a test set of 6 compounds. The DFT method was used to calculate quantum chemical descriptors and physicochemical descriptors (MR and MLOGP) were performed using E-Dragon. All the validations indicated that the QSAR model built was robust and satisfactory (R2 = 90.12, Q2LOO = 86.61, RMSE = 0.272, F = 60.6473, Q2ext =86.07). We have therefore apply this model to predict the RBA, for two isomers β and α wherein Mn(CO)3 complex with the aromatic ring of estradiol, and the two isomers show little appreciation for the estrogenic receptor (RBAβ = 1.812 and RBAα = 1.741).

Keywords: DFT, estradiol, haptotropic rearrangement, QSAR, relative binding affinity

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