Search results for: functional design

Authors: Heide Lukosch, Roy Van Bussel, Sebastiaan Meijer

Abstract:

Serious games have proven to be a useful instrument to engage learners and increase motivation. Nevertheless, a broadly accepted, practical instructional design approach to serious games does not exist. In this paper, we introduce the use of an instructional design model that has not been applied to serious games yet, and has some advantages compared to other design approaches. We present the case of mechanics mechatronics education to illustrate the close match with timing and role of knowledge and information that the instructional design model prescribes and how this has been translated to a rigidly structured game design. The structured approach answers the learning needs of applicable knowledge within the target group. It combines advantages of simulations with strengths of entertainment games to foster learner-s motivation in the best possible way. A prototype of the game will be evaluated along a well-respected evaluation method within an advanced test setting including test and control group.

Keywords: Serious Gaming, Simulation, Complex Learning.

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Authors: Perumal, V., Sharji, E. A

Abstract:

This paper reports a case study on how a conceptual and analytical thinking approach was used in Art and Design Department at Multimedia University (Malaysia) in addressing the issues of one nation and its impact in the society through artworks. The art project was designed for students to increase the know-how and develop creative thinking in design and communication. Goals of the design project were: (1) to develop creative thinking in design and communication, (2) to increase student understanding on the process of problem solving for design work, and (3) to use design elements and principles to generate interest, attention and emotional responses. An exhibition entitled "One Nation" was showcased to local and international viewers consisting of the general public, professionals, academics, artists and students. Findings indicate that the project supported several visual art standards, as well as generated awareness in the society. This project may be of interest to current and future art educators and others interested in the potential of utilizing global issues as content for art, community and environment studies for the purpose of educational art.

Keywords: Conceptual and analytical thinking, Visual arts, Communication, Art & design.

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Authors: Abbas Siefi, Mohammad Javad Karimifar

Abstract:

We study the spatial design of experiment and we want to select a most informative subset, having prespecified size, from a set of correlated random variables. The problem arises in many applied domains, such as meteorology, environmental statistics, and statistical geology. In these applications, observations can be collected at different locations and possibly at different times. In spatial design, when the design region and the set of interest are discrete then the covariance matrix completely describe any objective function and our goal is to choose a feasible design that minimizes the resulting uncertainty. The problem is recast as that of maximizing the determinant of the covariance matrix of the chosen subset. This problem is NP-hard. For using these designs in computer experiments, in many cases, the design space is very large and it's not possible to calculate the exact optimal solution. Heuristic optimization methods can discover efficient experiment designs in situations where traditional designs cannot be applied, exchange methods are ineffective and exact solution not possible. We developed a GA algorithm to take advantage of the exploratory power of this algorithm. The successful application of this method is demonstrated in large design space. We consider a real case of design of experiment. In our problem, design space is very large and for solving the problem, we used proposed GA algorithm.

Keywords: Spatial design of experiments, maximum entropy sampling, computer experiments, genetic algorithm.

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Authors: Costin Pribeanu, Rytis Vilkonis, Dragoş Daniel Iordache

Abstract:

User interaction components of Augmented Reality (AR) systems have to be tested with users in order to find and fix usability problems as early as possible. In this paper we will report on a user-centered design approach for AR systems following the experience acquired during the design and evaluation of a software prototype for an AR-based educational platform. In this respect we will focus on the re-design of the user task based on the results from a formative usability evaluation. The basic idea of our approach is to describe task scenarios in a tabular format, to develop a task model in a task modeling environment and then to simulate the execution.

Keywords: AR-based educational systems, task-based design, usability evaluation.

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Authors: R. Abdul Wahab, R. Mohd Fuad Tengku Aziz, N. Othman, S. Saleh, N. Razali, M. Al Baqir Zinal Abidin, M. Hanif Md Nasir

Abstract:

This paper will discuss how we optimize our physical verification flow in our IC Design Department having various rule decks from multiple foundries. Our ultimate goal is to achieve faster time to tape-out and avoid schedule delay. Currently the physical verification runtimes and memory usage have drastically increased with the increasing number of design rules, design complexity, and the size of the chips to be verified. To manage design violations, we use a number of solutions to reduce the amount of violations needed to be checked by physical verification engineers. The most important functions in physical verifications are DRC (design rule check), LVS (layout vs. schematic), and XRC (extraction). Since we have a multiple number of foundries for our design tape-outs, we need a flow that improve the overall turnaround time and ease of use of the physical verification process. The demand for fast turnaround time is even more critical since the physical design is the last stage before sending the layout to the foundries.

Keywords: Physical verification, DRC, LVS, XRC, flow, foundry, runset.

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Authors: P. G. F. Siqueira, N. G. S. Almeida, P. M. A. Stemler, P. R. Cetlin, M. T. P. Aguilar

Abstract:

The processing of metals through Equal Channel Angular Pressing (ECAP) leads to their remarkable strengthening. The ECAP dies control the amount of strain imposed on the material through its geometry, especially through the angle between the die channels, and thus the microstructural and mechanical properties evolution of the material. The present study describes the design of an ECAP die whose utilization and maintenance are facilitated, and that also controls the eventual undesired flow of the material during processing. The proposed design was validated through numerical simulations procedures using commercial software. The die was manufactured according to the present design and tested. Tests using aluminum alloys also indicated to be suitable for the processing of higher strength alloys.

Keywords: ECAP, mechanical design, numerical methods, SPD.

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Authors: Sunil S. Mayengbam, S. Choudhury

Abstract:

A method to predict the column size for displacement based design of reinforced concrete frame buildings with higher target inter storey drift is reported here. The column depth derived from empirical relation as a function of given beam section, target inter-story drift, building plan features and common displacement based design parameters is used. Regarding the high drift requirement, a minimum column-beam moment capacity ratio is maintained during capacity design. The method is used in designing four, eight and twelve story frame buildings with displacement based design for three percent target inter storey drift. Non linear time history analysis of the designed buildings are performed under five artificial ground motions to show that the columns are found elastic enough to avoid column sway mechanism assuring that for the design the column size can be used with or without minor changes.

Keywords: Column size, point of contra flexure, displacement based design, capacity design.

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Authors: Q. J. Yang

Abstract:

This paper presents a case study of geotechnical design of bridge foundations and approaches in hilly granite formation in northern New South Wales of Australia. Firstly, the geological formation and existing cut slope conditions which have high risks of rock fall will be described. The bridge has three spans to be constructed using balanced cantilever method with a middle span of 150 m. After concept design option engineering, it was decided to change from pile foundation to pad footing with ground anchor system to optimize the bridge foundation design. The geotechnical design parameters were derived after two staged site investigations. The foundation design was carried out to satisfy both serviceability limit state and ultimate limit state during construction and in operation. It was found that the pad footing design was governed by serviceability limit state design loading cases. The design of bridge foundation also considered presence of weak rock layer intrusion and a layer of “no core” to ensure foundation stability. The precast mass concrete block system was considered for the retaining walls for the bridge approaches to resolve the constructability issue over hilly terrain. The design considered the retaining wall block sliding stability, while the overturning and internal stabilities are satisfied.

Keywords: Pad footing, hilly formation, stability, block works.

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Authors: Wang Yang

Abstract:

Shenzhen is a modern city of China's reform and opening-up policy, the development of urban morphology has been established on the administration of the Chinese government. This city`s planning paradigm is primarily affected by the spatial structure and human behavior. The subjective urban agglomeration center is divided into several groups and centers. In comparisons of this effect, the city development law has better to be neglected. With the continuous development of the internet, extensive data technology has been introduced in China. Data mining and data analysis has become important tools in municipal research. Data mining has been utilized to improve data cleaning such as receiving business data, traffic data and population data. Prior to data mining, government data were collected by traditional means, then were analyzed using city-relationship research, delaying the timeliness of urban development, especially for the contemporary city. Data update speed is very fast and based on the Internet. The city's point of interest (POI) in the excavation serves as data source affecting the city design, while satellite remote sensing is used as a reference object, city analysis is conducted in both directions, the administrative paradigm of government is broken and urban research is restored. Therefore, the use of data mining in urban analysis is very important. The satellite remote sensing data of the Shenzhen city in July 2018 were measured by the satellite Modis sensor and can be utilized to perform land surface temperature inversion, and analyze city heat island distribution of Shenzhen. This article acquired and classified the data from Shenzhen by using Data crawler technology. Data of Shenzhen heat island and interest points were simulated and analyzed in the GIS platform to discover the main features of functional equivalent distribution influence. Shenzhen is located in the east-west area of China. The city’s main streets are also determined according to the direction of city development. Therefore, it is determined that the functional area of the city is also distributed in the east-west direction. The urban heat island can express the heat map according to the functional urban area. Regional POI has correspondence. The research result clearly explains that the distribution of the urban heat island and the distribution of urban POIs are one-to-one correspondence. Urban heat island is primarily influenced by the properties of the underlying surface, avoiding the impact of urban climate. Using urban POIs as analysis object, the distribution of municipal POIs and population aggregation are closely connected, so that the distribution of the population corresponded with the distribution of the urban heat island.

Keywords: POI, satellite remote sensing, the population distribution, urban heat island thermal map.

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Authors: Adrian Bostan, Nicolae Tapus, Adriana Tapus

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The purpose of this research paper is to study and develop a system that is able to help identify problems and improve human rehabilitation after traumatic injuries. Traumatic injuries in human’s lower limbs can occur over a life time and can have serious side effects if they are not treated correctly. In this paper, we developed an intelligent cane (IntelliCane) so as to help individuals in their rehabilitation process and provide feedback to the users. The first stage of the paper involves an analysis of the existing systems on the market and what can be improved. The second stage presents the design of the system. The third part, which is still under development is the validation of the system in real world setups with people in need. This paper presents mainly stages one and two.

Keywords: IntelliCane, 3D printing, microprocessor, weight measurement, rehabilitation tool.

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Authors: E. Erdogan, H. A. Erdogan

Abstract:

FengShui, an old Chinese discipline, dates back to more than 5000 years, is one of the design principles that aim at creating habitable and sustainable spaces in harmony with nature by systematizing data within its own structure. Having emerged from Chinese mysticism and embodying elements of faith in its principles, FengShui argues that the positive energy in the environment channels human behavior and psychology. This argument is supported with the thesis of quantum physics that ‘everything is made up of energy’ and gains an important place. In spaces where living and working take place with several principles and systematized rules, FengShui promises a happier, more peaceful and comfortable life by influencing human psychology, acts, and soul as well as the professional and social life of the individual. Observing these design properties in houses, workplaces, offices, the environment, and daily life as a design paradigm is significant. In this study, how FengShui, a Central Asian culture emanated from Chinese mysticism, shapes design and how it is used as an element of sustainable design will be explained.

Keywords: FengShui, design principle, sustainability.

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Authors: Manish Kumar

Abstract:

Reinforced cement concrete is getting extensively used for construction of different type of structures for the last one century. During this period, we have constructed many structures like buildings, bridges, industrial structures, pavement, water tanks etc. using this construction material. These structures have been created with huge investment of resources. It is essential to maintain those structures in functional condition. Since deterioration in RCC Structures is a common and natural phenomenon it is required to have a detailed plan, methodology for structural repair and rehabilitation shall be in place for dealing such issues. It is important to know exact reason of distress, type of distress and correct method of repair concrete structures. The different methods of repair are described in paper according to distress category which can be refereed for repair. Major finding of the study is that to protect our structure we need to have maintenance frequency and correct material to be chosen for repair. Also workmanship during repair needs to be taken utmost care for quality repair.

Keywords: Deterioration, functional condition, reinforced cement concrete, resources.

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Authors: Walaa Mohammed Metwally

Abstract:

This case study used the action research concept as a tool to integrate the innovation in a learning experience on a design course. The action research was investigated at Prince Sultan University, College of Engineering in the Interior Design and Architecture Department in January 2015, through the Higher Education Academy program. The action research was presented first with the definition of the research, leading to how it was used and how solutions were found. It concluded by showing that once the action research application in interior design and architecture were studied it was an effective tool to improve student’s learning, develop their practice in design courses, and it discussed the negative and positive issues that were encountered.

Keywords: Action research, innovation, intervention, learning experience, peer review.

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Authors: P.Megala, T.V.Hymavathi

Abstract:

Papaya and banana bars were developed incorporating inulin (IN) and fructooligosaccharides (FOS) (Liquid and Powder form) in various proportions. The control bars were standardized using 70% fruit pulp, 30% sugar, 0.3% citric acid while the treated bars were standardized with 70% fruit pulp, 15% sugar, 15% of IN and FOS and 0.3% citric acid. Among the various proportions tested, papaya bars with 90% FOS (Powder) + 10% IN and banana bars with 90% FOS (liquid) + 10% IN were sensorially best accepted. The study revealed that addition of IN and FOS improved the sensory scores. The Physico-chemical and proximatecomposition analysis revealed slight changes in brix°, total sugars, reducing sugars, nonreducing sugars, moisture, protein, fat, vitamin C, ash, iron, zinc, calcium and crude fibre between control and treated fruit bars. Further the glycemic index of papaya bar was reduced from 65 to 54 when treated with FOS and IN.

Keywords: Banana, fructooligosaccharides, functional fruit bars, inulin, papaya

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Authors: Amod P. Vaze

Abstract:

Genetic Algorithm has been used to solve wide range of optimization problems. Some researches conduct on applying Genetic Algorithm to analog circuit design automation. These researches show a better performance due to the nature of Genetic Algorithm. In this paper a modified Genetic Algorithm is applied for analog circuit design automation. The modifications are made to the topology of the circuit. These modifications will lead to a more computationally efficient algorithm.

Keywords: Genetic algorithm, analog circuits, design.

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Authors: Sepideh Jabbari Behnam, Zahrasadat Saide Zarabadi

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A city is an intertwined texture from the relationship of different components in a whole which is united in a one, so designing the whole complex and its planning is not an easy matter. By considering that a city is a complex system with infinite components and communications, providing flexible layouts that can respond to the unpredictable character of the city, which is a result of its complexity, is inevitable. Parametric design approach as a new approach can produce flexible and transformative layouts in any stage of design. This study aimed to introduce parametric design as a modern approach to respond to complex urban issues by using descriptive and analytical methods. This paper firstly introduces complex systems and then giving a brief characteristic of complex systems. The flexible design and layout flexibility is another matter in response and simulation of complex urban systems that should be considered in design, which is discussed in this study. In this regard, after describing the nature of the parametric approach as a flexible approach, as well as a tool and appropriate way to respond to features such as limited predictability, reciprocating nature, complex communications, and being sensitive to initial conditions and hierarchy, this paper introduces parametric design.

Keywords: Complexity theory, complex system, flexibility, parametric design.

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Authors: Jun-Oh Kim, Seol-Min Yang, Seok-Heum Baek, Sangmo Kang

Abstract:

In this paper, the shape design process is briefly discussed emphasizing the use of topology optimization in the conceptual design stage. The basic idea is to view feasible domains for sensitivity region concepts. In this method, the main process consists of two steps: as the design moves further inside the feasible domain using Taguchi method, and thus becoming more successful topology optimization, the sensitivity region becomes larger. In designing a double-eccentric butterfly valve, related to hydrodynamic performance and disc structure, are discussed where the use of topology optimization has proven to dramatically improve an existing design and significantly decrease the development time of a shape design. Computational Fluid Dynamics (CFD) analysis results demonstrate the validity of this approach.

Keywords: Double-eccentric butterfly valve, CFD, Topology optimization

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Authors: Halleh Nejadriahi, Kamyar Arab

Abstract:

Computer-aided design (CAD) tools have been extensively used by the architects for the several decades. It has evolved from being a simple drafting tool to being an intelligent architectural software and a powerful means of communication for architects. CAD plays an essential role in the profession of architecture and is a basic tool for any architectural firm. It is not possible for an architectural firm to compete without taking the advantage of computer software, due to the high demand and competition in the architectural industry. The aim of this study is to evaluate the impacts of CAD on the architectural design process from conceptual level to final product, particularly in architectural practice. It examines the range of benefits of integrating CAD into the industry and discusses the possible defects limiting the architects. Method of this study is qualitatively based on data collected from the professionals’ perspective. The identified benefits and limitations of CAD on the architectural design process will raise the awareness of professionals on the potentials of CAD and proper utilization of that in the industry, which would result in a higher productivity along with a better quality in the architectural offices.

Keywords: Architecture, architectural practice, computer aided design, CAD, design process.

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Authors: Danesh Nourzadeh, Majid Ebad-Sichani, Shiro Takada

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Widespread use of response spectra in seismic design and evaluation of different types of structures makes them one of the most important seismic inputs. This importance urges the local design codes to adapt precise data based on updated information about the recent major earthquakes happened and also localized geotechnical data. In this regard, this paper derives the response spectra with a geotechnical approach for various scenarios coming from the recent major earthquakes happened in Iran for different types of hard soils, and compares the results to the corresponding spectra from the current seismic code. This comparison implies the need for adapting new design spectra for seismic design, because of major differences in the frequency domains and amplifications.

Keywords: Earthquake engineering, response spectra, seismic design, site response.

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Authors: Saravana Kannan Thangavelu

Abstract:

Fuel and oxidant gas delivery plate, or fuel cell plate, is a key component of a Proton Exchange Membrane (PEM) fuel cell. To manufacture low-cost and high performance fuel cell plates, advanced computer modeling and finite element structure analysis are used as virtual prototyping tools for the optimization of the plates at the early design stage. The present study examines thermal stress analysis of the fuel cell plates that are produced using a patented, low-cost fuel cell plate production technique based on screen-printing. Design optimization is applied to minimize the maximum stress within the plate, subject to strain constraint with both geometry and material parameters as design variables. The study reveals the characteristics of the printed plates, and provides guidelines for the structure and material design of the fuel cell plate.

Keywords: Design optimization, FEA, PEM fuel cell, Thermal stress

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Authors: Chaoraingern J., Trisuwannawat T., Numsomran A.

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The author present PID controller design for following control of hard disk drive by characteristic ratio assignment method. The study in this paper concerns design of a PID controller which sufficiently robust to the disturbances and plant perturbations on following control of hard disk drive. Characteristic Ratio Assignment (CRA) is shown to be an efficient control technique to serve this requirement. The controller design by CRA is based on the choice of the coefficients of the characteristic polynomial of the closed loop system according to the convenient performance criteria such as equivalent time constant and ration of characteristic coefficient. Hence, in this study, CRA method is applied in PID controller design for following control of hard disk drive. Matlab simulation results shown that CRA design is fairly stable and robust whilst giving the convenience in controller-s parameters adjustment.

Keywords: Following Control, Hard Disk Drive, PID, CRA

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Authors: Sergio Pissanetzky

Abstract:

The ability of the brain to organize information and generate the functional structures we use to act, think and communicate, is a common and easily observable natural phenomenon. In object-oriented analysis, these structures are represented by objects. Objects have been extensively studied and documented, but the process that creates them is not understood. In this work, a new class of discrete, deterministic, dissipative, host-guest dynamical systems is introduced. The new systems have extraordinary self-organizing properties. They can host information representing other physical systems and generate the same functional structures as the brain does. A simple mathematical model is proposed. The new systems are easy to simulate by computer, and measurements needed to confirm the assumptions are abundant and readily available. Experimental results presented here confirm the findings. Applications are many, but among the most immediate are object-oriented engineering, image and voice recognition, search engines, and Neuroscience.

Keywords: AI, artificial intelligence, complex system, object oriented, OO, refactoring.

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Authors: Jyotsna Ogale, Alok Jain

Abstract:

In this paper newly reported Cosh window function is used in the design of prototype filter for M-channel Near Perfect Reconstruction (NPR) Cosine Modulated Filter Bank (CMFB). Local search optimization algorithm is used for minimization of distortion parameters by optimizing the filter coefficients of prototype filter. Design examples are presented and comparison has been made with Kaiser window based filterbank design of recently reported work. The result shows that the proposed design approach provides lower distortion parameters and improved far-end suppression than the Kaiser window based design of recent reported work.

Keywords: Window function, Cosine modulated filterbank, Local search optimization.

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Authors: Maithem Al-Saadi, Min An

Abstract:

During airport planning and design stages, the major issues of capacity and safety in construction and operation of an airport need to be taken into consideration. The airside of an airport is a major and critical infrastructure that usually consists of runway(s), taxiway system, and apron(s) etc., which have to be designed according to the international standards and recommendations, and local limitations to accommodate the forecasted demands. However, in many cases, airport airsides are suffering from unexpected risks that occurred during airport operations. Therefore, safety risk assessment should be applied in the planning and design of airsides to cope with the probability of risks and their consequences, and to make decisions to reduce the risks to as low as reasonably practicable (ALARP) based on safety risk assessment. This paper presents a combination approach of Failure Modes, Effect, and Criticality Analysis (FMECA), Fuzzy Reasoning Approach (FRA), and Fuzzy Analytic Hierarchy Process (FAHP) to develop a risk analysis model for safety risk assessment. An illustrated example is used to the demonstrate risk assessment process on how the design of an airside in an airport can be analysed by using the proposed safety design risk assessment model.

Keywords: Airport airside planning and design, design for safety, fuzzy reasoning approach, fuzzy AHP, risk assessment.

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Authors: Yuan-Jye Tseng, Fang-Yu Yu, Feng-Yi Huang

Abstract:

A green design for assembly model is presented to integrate design evaluation and assembly and disassembly sequence planning by evaluating the three activities in one integrated model. For an assembled product, an assembly sequence planning model is required for assembling the product at the start of the product life cycle. A disassembly sequence planning model is needed for disassembling the product at the end. In a green product life cycle, it is important to plan how a product can be disassembled, reused, or recycled, before the product is actually assembled and produced. Given a product requirement, there may be several design alternative cases to design the same product. In the different design cases, the assembly and disassembly sequences for producing the product can be different. In this research, a new model is presented to concurrently evaluate the design and plan the assembly and disassembly sequences. First, the components are represented by using graph based models. Next, a particle swarm optimization (PSO) method with a new encoding scheme is developed. In the new PSO encoding scheme, a particle is represented by a position matrix defining an assembly sequence and a disassembly sequence. The assembly and disassembly sequences can be simultaneously planned with an objective of minimizing the total of assembly costs and disassembly costs. The test results show that the presented method is feasible and efficient for solving the integrated design evaluation and assembly and disassembly sequence planning problem. An example product is implemented and illustrated in this paper.

Keywords: green design, assembly and disassembly sequence planning, green design for assembly, particle swarm optimization.

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Authors: Carole A. El Raheb, Hassan K. Abdel-Salam, Ingi Elcherif

Abstract:

An architect carrying the design process alone is the main reason for the deterioration of the quality of the architectural product as the complexity of the projects makes it a multi-disciplinary work; then, the Integrative Design Process (IDP) must be applied in the architectural firm especially from the early design phases to improve the product’s quality and to eliminate the ignorance of the principles of design causing the occurrence of low-grade buildings. The research explores the Integrative Design (ID) principles that fit in the architectural practice. Constraints facing this application are presented with strategies and solutions to overcome them. A survey questionnaire was conducted to collect data from a number of recognized Egyptian Architecture, Engineering and Construction (AEC) firms that explores their opinions on using the IDP. This survey emphasizes the importance of the IDP in firms and presents the reasons preventing the firms from applying the IDP. The aim here is to investigate the potentials of integrating this approach into architectural firms emphasizing the importance of this application which ensures the realization of the project’s goal and eliminates the reduction in the project’s quality.

Keywords: Application, architectural firms, integrative design principles, integrative design process, the project quality.

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Authors: S. H. Yahaya, J. M. Ali, M. R. Arham

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This paper presents the analysis of duct design using static and dynamic approaches. The static approach is used to find out applicability between the design and material applied. The material used in this paper is Thermoplastic Olefins (TPO). For the dynamic approach, the focusing is only on the CFD simulations. The fatigue life in this design and material applied also covered.

Keywords: CFD, structural analysis, fluid analysis, duct design, fatigue life

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Authors: Rashid Slaheldinn Elhaj Mohammed

Abstract:

The design of high performance combustion chambers for turbojet engines is considered as one of the most challenges that face gas turbine designers, since the design approach depends on empirical correlations of data derived from the previous design experiences. The objective of this paper is to design a combustion chamber that suits the requirements of a micro-turbojet engine with 400 N output thrust and operates with kerosene as fuel. In this paper, only preliminary calculations related to the annular type of combustion chamber are explained in details. These calculations will cover the evaluation of reference quantities, calculation of required dimensions, calculation of air distribution and pressure drop, estimation of number and diameters for air admission holes, as well as aerodynamic considerations. The design process is then accompanied by analytical procedure using commercial CFD ANALYSIS tool; ANSYS 16 CFX software. After conducting CFD analysis, the design process will be then iterated in order to gain satisfactory results. It should be noted that the design of the fuel preparation and installation systems is beyond the scope of this work, and it will be discussed separately in another work.  

Keywords: Annular combustion chamber, micro-turbojet engine, CFD ANALYSIS, pressure drop.

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

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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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Authors: R. C. J. Mphahlele, K. Bolton, H. Kasaini

Abstract:

Empirical force fields and density functional theory (DFT) was used to study the binding energies and structures of methylamine on the surface of activated carbons (ACs). This is a first step in studying the adsorption of alkyl amines on the surface of functionalized ACs. The force fields used were Dreiding (DFF), Universal (UFF) and Compass (CFF) models. The generalized gradient approximation with Perdew Wang 91 (PW91) functional was used for DFT calculations. In addition to obtaining the aminecarboxylic acid adsorption energies, the results were used to establish reliability of the empirical models for these systems. CFF predicted a binding energy of -9.227 (kcal/mol) which agreed with PW91 at - 13.17 (kcal/mol), compared to DFF 0 (kcal/mol) and UFF -0.72 (kcal/mol). However, the CFF binding energies for the amine to ester and ketone disagreed with PW91 results. The structures obtained from all models agreed with PW91 results.

Keywords: Activated Carbons, Binding energy, DFT, Force fields.

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