Search results for: Physical Model

Authors: G. Haupt

Abstract:

Existing literature ondesign reasoning seems to give either one sided accounts on expert design behaviour based on internal processing. In the same way ecological theoriesseem to focus one sidedly on external elementsthat result in a lack of unifying design cognition theory. Although current extended design cognition studies acknowledge the intellectual interaction between internal and external resources, there still seems to be insufficient understanding of the complexities involved in such interactive processes. As such,this paper proposes a novelmulti-directional model for design researchers tomap the complex and dynamic conduct controlling behaviour in which both the computational and ecological perspectives are integrated in a vertical manner. A clear distinction between identified intentional and emerging physical drivers, and relationships between them during the early phases of experts- design process, is demonstrated by presenting a case study in which the model was employed.

Keywords: External representation, early phases, extended design cognition, internal processes and external drivers, conduct controlling behaviour.

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Authors: Djemaa Megdoud, Messaoud Boudaa, Fatima Ouamrane, Salem Benamara

Abstract:

In recent years, the compression of date (Phoenix dactylifera L.) fruit powders (DP) to obtain date tablets (DT) has been suggested as a promising form of valorization of non commercial valuable date fruit (DF) varieties. To further improve and characterize DT, the present study aims to investigate the influence of the DP particle size and compression force on some physical properties of DT. The results show that independently of particle size, the hardness (y) of tablets increases with the increase of the compression force (x) following a logarithmic law (y = a ln (bx) where a and b are the constants of model). Further, a full factorial design (FFD) at two levels, applied to investigate the erosion %, reveals that the effects of time and particle size are the same in absolute value and they are beyond the effect of the compression. Regarding the disintegration time, the obtained results also by means of a FFD show that the effect of the compression force exceeds 4 times that of the DP particle size. As final stage, the color parameters in the CIELab system of DT immediately after their obtaining are differently influenced by the size of the initial powder.

Keywords: Powder, valorization, tablets, date fruit (Phoenix dactylifera L.), hardness, erosion, disintegration time, color.

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Authors: Sanaa Ali Ahmed Alrashid

Abstract:

The present study aimed to investigate the effect of synchronous music in Gymnastics' motor skill performance among undergraduate female students in physical education college at Basra University. The researcher used experimental design. 20 female students of physical education divided equally into two groups, (10) experimental group with music, (10) control group without music. All participants complete 6 weeks in testing. Data analysis based on T-test shows significant difference at (α = 0.05) in all skills level between experimental and control groups in favor of experimental group. Results of this study contribute to developing the role of synchronous music in improving gymnastic skills performance.

Keywords: Performance, motor skill, music, synchronous.

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Authors: Daniela Elena Marinescu, Ioana Manafi, Dumitru Marin

Abstract:

We consider a Principal-Agent model with the Principal being a seller who does not know perfectly how much the buyer (the Agent) is willing to pay for the good. The buyer-s preferences are hence his private information. The model corresponds to the nonlinear pricing problem of Maskin and Riley. We assume there are three types of Agents. The model is solved using “informational rents" as variables. In the last section we present the main characteristics of the optimal contracts in asymmetric information and some possible extensions of the model.

Keywords: Adverse selection, asymmetric information, informational rent, nonlinear pricing, optimal contract

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Authors: A. A. Penin, A. S. Sidorenko

Abstract:

A convenient and physically sound mathematical model of the external or I - V characteristic of solar cells generators is presented in this paper. This model is compared with the traditional model of p-n junction. The direct analytical calculation of load regime leads to a quadratic equation, which is importantly to simplify the calculations in the real time.

Keywords: A solar cell generator, I−V characteristic, activetwo-pole.

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Authors: Ryosuke Ito, Goro Obinata, Chikara Nagai, Youngwoo Kim

Abstract:

This paper proposes a new parameter identification method based on Linear Fractional Transformation (LFT). It is assumed that the target linear system includes unknown parameters. The parameter deviations are separated from a nominal system via LFT, and identified by organizing I/O signals around the separated deviations of the real system. The purpose of this paper is to apply LFT to simultaneously identify the parameter deviations in systems with fewer outputs than unknown parameters. As a fundamental example, this method is implemented to one degree of freedom vibratory system. Via LFT, all physical parameters were simultaneously identified in this system. Then, numerical simulations were conducted for this system to verify the results. This study shows that all the physical parameters of a system with fewer outputs than unknown parameters can be effectively identified simultaneously using LFT.

Keywords: Identification, Linear Fractional Transformation, Right inverse system

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Authors: P. Techaratpong

Abstract:

This research aims to study the role of cultural production in urban regeneration and argue that cultural production, if properly used, can play a vital role in reviving cities and create substantial positive impacts to the cities. The argument can be elucidated by the case study of Amphawa, a district in Samutsongkram province, Thailand, as an example of successful use of cultural productions. The conceptual framework is based on the model of culture contributions in regeneration to examine the impacts.

The research methodology is qualitative. This study found that cultural productions can revive cities into vibrant ones and exert considerable impacts: physical, social and economic.

It is suggested that, despite that there is not one-fit-all model, cultural production can be an important initiative for any city transformation if it is appropriately implemented. The city planners and authorities ought to consider the conditions and factors and design a specific plan to fit the city context and integrated with other planning.

Keywords: Cultural production, culture, cultural planning, impact, urban regeneration.

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Authors: Xiaoshu Lu, Martti Viljanen

Abstract:

A new analytical model is developed which provides close-formed solutions for both transient indoor and envelope temperature changes in buildings. Time-dependent boundary temperature is presented as Fourier series which can approximate real weather conditions. The final close-formed solutions are simple, concise, and comprehensive. The model was compared with numerical results and good accuracy was obtained. The model can be used as design and control guidelines in engineering applications for analysing mechanical heat transfer properties for buildings.

Keywords: Analytical model, heat transfer, whole building.

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Authors: Motlhale Judicial Sebatana, Washington Takawira Dudu

Abstract:

This study investigated how one beginner Physical Sciences teacher implemented Problem-Based Learning (PBL) strategy in the teaching and learning of Particulate Nature of Matter (PNM) in the Grade 10 classroom. PBL was implemented to explore how it can promote a 21st-century skill of creativity and enhance understanding of PNM. This study was guided by theoretical framework of Social Interdependence Theory (SIT). This exploratory qualitative case study was conveniently conducted in the North West province, South Africa, where one Physical Sciences teacher was purposefully sampled. A self-developed open-ended questionnaire, portfolio and individual semi-structured interview were used as the methods of generating data for this study. The results show that the participant of this study had no prior knowledge of utilising PBL in the teaching and learning of PNM before the Teacher Professional Development (TPD) programme, no knowledge of creativity as a 21st-century skill, and a successful PBL implementation post TPD to promote creativity.

Keywords: Beginner teachers, physical sciences teachers, problem-based learning, 21st-century skills, creativity skill, particulate nature of matter.

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Authors: Muammer Kaya

Abstract:

The main purpose of this article is to provide a comprehensive review of various physical and chemical processes for electronic waste (e-waste) recycling, their advantages and shortfalls towards achieving a cleaner process of waste utilization, with especial attention towards extraction of metallic values. Current status and future perspectives of waste printed circuit boards (PCBs) recycling are described. E-waste characterization, dismantling/ disassembly methods, liberation and classification processes, composition determination techniques are covered. Manual selective dismantling and metal-nonmetal liberation at – 150 µm at two step crushing are found to be the best. After size reduction, mainly physical separation/concentration processes employing gravity, electrostatic, magnetic separators, froth floatation etc., which are commonly used in mineral processing, have been critically reviewed here for separation of metals and non-metals, along with useful utilizations of the non-metallic materials. The recovery of metals from e-waste material after physical separation through pyrometallurgical, hydrometallurgical or biohydrometallurgical routes is also discussed along with purification and refining and some suitable flowsheets are also given. It seems that hydrometallurgical route will be a key player in the base and precious metals recoveries from e-waste. E-waste recycling will be a very important sector in the near future from economic and environmental perspectives.

Keywords: E-waste, WEEE, PCB, recycling, metal recovery, hydrometallurgy, pyrometallurgy, biohydrometallurgy.

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Authors: F.B. Georgise, K. D. Thoben, M. Seifert

Abstract:

This paper presents a research agenda on the SCOR model adaptation. SCOR model is designated to measure supply chain performance and logistics impact across the boundaries of individual organizations. It is at its growing stage of its life cycle and is enjoying the leverage of becoming the industry standard. The SCOR model has been developed and used widely in developed countries context. This research focuses on the SCOR model adaptation for the manufacturing industry in developing countries. With a necessary understanding of the characteristics, difficulties and problems of the manufacturing industry in developing countries- supply chain; consequently, we will try to designs an adapted model with its building blocks: business process model, performance measures and best practices.

Keywords: developing countries, manufacturing industry, SCOR model adaptation

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Authors: P. Grasgruber, J. Cacek, S. Hřebíčková

Abstract:

The purpose of this study was to test the reliability of various standards that assess the quality of proteins via the “amino-acid score” and serve as a nutritional guideline for both children and adults. The height of young men in 42 European countries, Australia, New Zealand and USA was compared with the average consumption of food (after FAOSTAT, 2009) and a subsequent statistical analysis identified types of food with the most pronounced effect on physical growth. The results show that milk products and pork meat are by far the most significant nutritional factors in this regard. Cereals, vegetables and especially wheat played a strongly negative role. The results generally agreed best with the amino-acid score of proteins according to the standard of FAO 1985. In our opinion, the new standard of FAO 2007 underestimates the importance of tryptophan, which should provoke a debate about new modifications of the FAO guidelines.

Keywords: Protein quality, amino-acid score, physical growth, male height.

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Authors: Hyun-Kyu Kang

Abstract:

The Korean Government has applied the preliminary feasibility study to new government R&D program plans as a part of an evaluation system for R&D programs. The preliminary feasibility study for the R&D program is composed of 3 major criteria such as technological, policy and economic analysis. The program logic model approach is used as a part of the technological analysis in the preliminary feasibility study. We has developed and improved the R&D program logic model. The logic model is a very useful tool for evaluating R&D program plans. Using a logic model, we can generally identify important factors of the R&D program plan, analyze its logic flow and find the disconnection or jump in the logic flow among components of the logic model.

Keywords: Preliminary feasibility study, R&D program logic model, technological analysis.

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Authors: K. Abbaspoursani, M. Allahyari, M. Rahmani

Abstract:

Thermal conductivity is an important characteristic of a nanofluid in laminar flow heat transfer. This paper presents an improved model for the prediction of the effective thermal conductivity of nanofluids based on dimensionless groups. The model expresses the thermal conductivity of a nanofluid as a function of the thermal conductivity of the solid and liquid, their volume fractions and particle size. The proposed model includes a parameter which accounts for the interfacial shell, brownian motion, and aggregation of particle. The validation of the model is verified by applying the results obtained by the experiments of Tio2-water and Al2o3-water nanofluids.

Keywords: Critical particle size, nanofluid, model, and thermal conductivity.

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Authors: Zeeshan Furqan, Shahabuddin Muhammad, Ratan Guha

Abstract:

IEEE has designed 802.11i protocol to address the security issues in wireless local area networks. Formal analysis is important to ensure that the protocols work properly without having to resort to tedious testing and debugging which can only show the presence of errors, never their absence. In this paper, we present the formal verification of an abstract protocol model of 802.11i. We translate the 802.11i protocol into the Strand Space Model and then prove the authentication property of the resulting model using the Strand Space formalism. The intruder in our model is imbued with powerful capabilities and repercussions to possible attacks are evaluated. Our analysis proves that the authentication of 802.11i is not compromised in the presented model. We further demonstrate how changes in our model will yield a successful man-in-the-middle attack.

Keywords: authentication, formal analysis, formal verification, security.

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Authors: Mario Gianni, Manuel A. Ruiz Garcia, Fiora Pirri

Abstract:

In this work, we present a Bayesian non-parametric approach to model the motion control of ATVs. The motion control model is based on a Dirichlet Process-Gaussian Process (DP-GP) mixture model. The DP-GP mixture model provides a flexible representation of patterns of control manoeuvres along trajectories of different lengths and discretizations. The model also estimates the number of patterns, sufficient for modeling the dynamics of the ATV.

Keywords: Dirichlet processes, Gaussian processes, robot control learning, tracked vehicles.

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Authors: Kuan-Chou Chen, Keh-Wen “Carin” Chuang

Abstract:

This paper demonstrates a model of an e-Learning system based on nowadays learning theory and distant education practice. The relationships in the model are designed to be simple and functional and do not necessarily represent any particular e- Learning environments. It is meant to be a generic e-Learning system model with implications for any distant education course instructional design. It allows online instructors to move away from the discrepancy between the courses and body of knowledge. The interrelationships of four primary sectors that are at the e-Learning system are presented in this paper. This integrated model includes [1] pedagogy, [2] technology, [3] teaching, and [4] learning. There are interactions within each of these sectors depicted by system loop map.

Keywords: e-Learning system, online courses instructionaldesign, integrated model, interrelationships.

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Authors: Yuzhi Cai

Abstract:

In this talk, we introduce a newly developed quantile function model that can be used for estimating conditional distributions of financial returns and for obtaining multi-step ahead out-of-sample predictive distributions of financial returns. Since we forecast the whole conditional distributions, any predictive quantity of interest about the future financial returns can be obtained simply as a by-product of the method. We also show an application of the model to the daily closing prices of Dow Jones Industrial Average (DJIA) series over the period from 2 January 2004 - 8 October 2010. We obtained the predictive distributions up to 15 days ahead for the DJIA returns, which were further compared with the actually observed returns and those predicted from an AR-GARCH model. The results show that the new model can capture the main features of financial returns and provide a better fitted model together with improved mean forecasts compared with conventional methods. We hope this talk will help audience to see that this new model has the potential to be very useful in practice.

Keywords: DJIA, Financial returns, predictive distribution, quantile function model.

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Authors: Bu Jianhui, Bi Jinshun, Liu Mengxin, Luo Jiajun, Han Zhengsheng

Abstract:

The floating body effect is a serious problem for the PDSOI MOSFET, and the H-gate layout is frequently used as the body contact to eliminate this effect. Unfortunately, most of the standard commercial SOI MOSFET model is for the device with finger gate, the necessity of the new models for the H-gate device arises. A simulation model for the H-gate PDSOI MOSFET is proposed based on the 0.35μm PDSOI process developed by the Institute of Microelectronics of the Chinese Academy of Sciences (IMECAS), and then the model is well verified by the ring-oscillator.

Keywords: PDSOI H-gate Device model Body contact.

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Authors: S. Benzarti, H. Mhiri, H. Bournot

Abstract:

In the current work, a numerical parametric study was performed in order to model the fluid mechanics in the riser of a bubbling fluidized bed (BFB). The gas-solid flow was simulated by mean of a multi-fluid Eulerian model incorporating the kinetic theory for solid particles. The bubbling fluidized bed was simulated two dimensionally by mean of a Computational Fluid Dynamic (CFD) commercial software package, Fluent. The effects of using different inter-phase drag function (the drag model of Gidaspow, Syamlal and O-Brien and the EMMS drag model) on the model predictions were evaluated and compared. The results showed that the drag models of Gidaspow and Syamlal and O-Brien overestimated the drag force for the FCC particles and predicted a greater bed expansion in comparison to the EMMS drag model.

Keywords: Bubbling fluidized bed, CFD, drag model, EMMS

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Authors: Gilberto Gonzalez-A, Octavio Barriga

Abstract:

A bond graph model of a hydroelectric plant is proposed. In order to analyze the system some structural properties of a bond graph are used. The structural controllability of the hydroelctric plant is described. Also, the steady state of the state variables applying the bond graph in a derivative causality assignment is obtained. Finally, simulation results of the system are shown.

Keywords: Bond graph, hydraulic plant, steady state.

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Authors: Kh.Farhangdoust, H.Kamankesh

Abstract:

Undoubtedly, chassis is one of the most important parts of a vehicle. Chassis that today are produced for vehicles are made up of four parts. These parts are jointed together by screwing. Transverse parts are called cross member. This study reviews the stress generated by cyclic laboratory loads in front cross member of Peugeot 405. In this paper the finite element method is used to simulate the welding process and to determine the physical response of the spot-welded joints. Analysis is done by the Abaqus software. The Stresses generated in cross member structure are generally classified into two groups: The stresses remained in form of residual stresses after welding process and the mechanical stress generated by cyclic load. Accordingly the total stress must be obtained by determining residual stress and mechanical stress separately and then sum them according to the superposition principle. In order to improve accuracy, material properties including physical, thermal and mechanical properties were supposed to be temperature-dependent. Simulation shows that maximum Von Misses stresses are located at special points. The model results are then compared to the experimental results which are reported by producing factory and good agreement is observed.

Keywords: Chassis, cross member, residual stress, resistancespot weld.

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Authors: Z. Hormozi Moghaddam, M. Mokhtari-Dizaji, M. Movahedin, M. E. Ravari

Abstract:

Mechanical index (MI) is used for quantifying acoustic cavitation and the relationship between acoustic pressure and the frequency. In this study, modeling of the MI was applied to provide treatment protocol and to understand the effective physical processes on reproducibility of stem cells. The acoustic pressure and MI equations are modeled and solved to estimate optimal MI for 28, 40, 150 kHz and 1 MHz frequencies. Radial and axial acoustic pressure distribution was extracted. To validate the results of the modeling, the acoustic pressure in the water and near field depth was measured by a piston hydrophone. Results of modeling and experiments show that the model is consistent well to experimental results with 0.91 and 0.90 correlation of coefficient (p<0.05) for 1 MHz and 40 kHz. Low intensity ultrasound with 0.40 MI is more effective on the proliferation rate of the spermatogonial stem cells during the seven days of culture, in contrast, high MI has a harmful effect on the spermatogonial stem cells. This model provides proper treatment planning in vitro and in vivo by estimating the cavitation phenomenon.

Keywords: Ultrasound, mechanical index, modeling, stem cell.

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Authors: Yehia A. Eldrainy, Mohammad Nazri Mohd. Jaafar, Tholudin Mat Lazim

Abstract:

This paper presents a cold flow simulation study of a small gas turbine combustor performed using laboratory scale test rig. The main objective of this investigation is to obtain physical insight of the main vortex, responsible for the efficient mixing of fuel and air. Such models are necessary for predictions and optimization of real gas turbine combustors. Air swirler can control the combustor performance by assisting in the fuel-air mixing process and by producing recirculation region which can act as flame holders and influences residence time. Thus, proper selection of a swirler is needed to enhance combustor performance and to reduce NOx emissions. Three different axial air swirlers were used based on their vane angles i.e., 30°, 45°, and 60°. Three-dimensional, viscous, turbulent, isothermal flow characteristics of the combustor model operating at room temperature were simulated via Reynolds- Averaged Navier-Stokes (RANS) code. The model geometry has been created using solid model, and the meshing has been done using GAMBIT preprocessing package. Finally, the solution and analysis were carried out in a FLUENT solver. This serves to demonstrate the capability of the code for design and analysis of real combustor. The effects of swirlers and mass flow rate were examined. Details of the complex flow structure such as vortices and recirculation zones were obtained by the simulation model. The computational model predicts a major recirculation zone in the central region immediately downstream of the fuel nozzle and a second recirculation zone in the upstream corner of the combustion chamber. It is also shown that swirler angles changes have significant effects on the combustor flowfield as well as pressure losses.

Keywords: cold flow, numerical simulation, combustor;turbulence, axial swirler.

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Authors: Anna Avramenko, Heikki Haario

Abstract:

This paper reports the development and application of a 2D1 depth-averaged model. The main goal of this contribution is to apply the depth averaged equations to a wind park model in which the treatment of the geometry, introduced on the mathematical model by the mass and momentum source terms. The depth-averaged model will be used in future to find the optimal position of wind turbines in the wind park. κ − ε and 2D LES turbulence models were consider in this article. 2D CFD2 simulations for one hill was done to check the depth-averaged model in practise.

Keywords: Depth-averaged equations, numerical modeling, CFD

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Authors: Saurabh Sharma, Yong Sun, Bruce Vernham

Abstract:

Accurate prediction of NOx emission is a continuous challenge in the field of diesel engine-out emission modeling. Performing experiments for each conditions and scenario cost significant amount of money and man hours, therefore model-based development strategy has been implemented in order to solve that issue. NOx formation is highly dependent on the burn gas temperature and the O₂ concentration inside the cylinder. The current empirical models are developed by calibrating the parameters representing the engine operating conditions with respect to the measured NOx. This makes the prediction of purely empirical models limited to the region where it has been calibrated. An alternative solution to that is presented in this paper, which focus on the utilization of in-cylinder combustion parameters to form a predictive semi-empirical NOx model. The result of this work is shown by developing a fast and predictive NOx model by using the physical parameters and empirical correlation. The model is developed based on the steady state data collected at entire operating region of the engine and the predictive combustion model, which is developed in Gamma Technology (GT)-Power by using Direct Injected (DI)-Pulse combustion object. In this approach, temperature in both burned and unburnt zone is considered during the combustion period i.e. from Intake Valve Closing (IVC) to Exhaust Valve Opening (EVO). Also, the oxygen concentration consumed in burnt zone and trapped fuel mass is also considered while developing the reported model.  Several statistical methods are used to construct the model, including individual machine learning methods and ensemble machine learning methods. A detailed validation of the model on multiple diesel engines is reported in this work. Substantial numbers of cases are tested for different engine configurations over a large span of speed and load points. Different sweeps of operating conditions such as Exhaust Gas Recirculation (EGR), injection timing and Variable Valve Timing (VVT) are also considered for the validation. Model shows a very good predictability and robustness at both sea level and altitude condition with different ambient conditions. The various advantages such as high accuracy and robustness at different operating conditions, low computational time and lower number of data points requires for the calibration establishes the platform where the model-based approach can be used for the engine calibration and development process. Moreover, the focus of this work is towards establishing a framework for the future model development for other various targets such as soot, Combustion Noise Level (CNL), NO₂/NOx ratio etc.

Keywords: Diesel engine, machine learning, NOx emission, semi-empirical.

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Authors: S. Bouharati, F. Allag, M. Belmahdi, M. Bounechada

Abstract:

In terms of ecology forecast effects of desertification, the purpose of this study is to develop a predictive model of growth and adaptation of species in arid environment and bioclimatic conditions. The impact of climate change and the desertification phenomena is the result of combined effects in magnitude and frequency of these phenomena. Like the data involved in the phytopathogenic process and bacteria growth in arid soil occur in an uncertain environment because of their complexity, it becomes necessary to have a suitable methodology for the analysis of these variables. The basic principles of fuzzy logic those are perfectly suited to this process. As input variables, we consider the physical parameters, soil type, bacteria nature, and plant species concerned. The result output variable is the adaptability of the species expressed by the growth rate or extinction. As a conclusion, we prevent the possible strategies for adaptation, with or without shifting areas of plantation and nature adequate vegetation.

Keywords: Climate changes, dry soil, Phytopathogenicity, Predictive model, Fuzzy logic.

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Authors: Mehmet Savsar

Abstract:

This paper presents a model for an unreliable production line, which is operated according to demand with constant work-in-process (CONWIP). A simulation model is developed based on the discrete model and several case problems are analyzed using the model. The model is utilized to optimize storage space capacities at intermediate stages and the number of kanbans at the last stage, which is used to trigger the production at the first stage. Furthermore, effects of several line parameters on production rate are analyzed using design of experiments.

Keywords: Production line simulator, Push-pull system, JIT system, Constant WIP, Machine failures.

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Authors: Rozilawati Razali, Paul W. Garratt

Abstract:

Software maintenance, which involves making enhancements, modifications and corrections to existing software systems, consumes more than half of developer time. Specification comprehensibility plays an important role in software maintenance as it permits the understanding of the system properties more easily and quickly. The use of formal notation such as B increases a specification-s precision and consistency. However, the notation is regarded as being difficult to comprehend. Semi-formal notation such as the Unified Modelling Language (UML) is perceived as more accessible but it lacks formality. Perhaps by combining both notations could produce a specification that is not only accurate and consistent but also accessible to users. This paper presents an experiment conducted on a model that integrates the use of both UML and B notations, namely UML-B, versus a B model alone. The objective of the experiment was to evaluate the comprehensibility of a UML-B model compared to a traditional B model. The measurement used in the experiment focused on the efficiency in performing the comprehension tasks. The experiment employed a cross-over design and was conducted on forty-one subjects, including undergraduate and masters students. The results show that the notation used in the UML-B model is more comprehensible than the B model.

Keywords: Model comprehensibility, formal and semi-formal notation, empirical assessment.

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Authors: T. Zergoug, S.H. Abaidia, A. Nedjar, M. Y. Mokeddem

Abstract:

Physical properties of uranium dinitride (UN2) were investigated in detail using first principle calculations based on density functional theory (DFT). To study the strong correlation effects due to 5f uranium valence electrons, the on-site coulomb interaction correction U via the Hubbard-like term (DFT+U) was employed. The UN2 structural, mechanical and thermodynamic properties were calculated within DFT and Various U of DFT+U approach. The Perdew–Burke–Ernzerhof (PBE.5.2) version of the generalized gradient approximation (GGA) is used to describe the exchange-correlation with the projector-augmented wave (PAW) pseudo potentials. A comparative study shows that results are improved by using the Hubbard formalism for a certain U value correction like the structural parameter. For some physical properties the variation versus Hubbard-U is strong like Young modulus but for others it is weakly noticeable such as bulk modulus. We noticed also that from U=7.5 eV, elastic results don’t agree with the cubic cell because of the C44 values which turn out to be negative.

Keywords: Ab initio, bulk modulus, DFT, DFT + U.

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