Search results for: physical simulation

Authors: Hadas Sopher, Davide Schaumann, Yehuda E. Kalay

Abstract:

This paper addresses the shortcomings of architectural computation tools in representing human behavior in built environments, prior to construction and occupancy of those environments. Evaluating whether a design fits the needs of its future users is currently done solely post construction, or is based on the knowledge and intuition of the designer. This issue is of high importance when designing complex buildings such as hospitals, where the quality of treatment as well as patient and staff satisfaction are of major concern. Existing computational pre-occupancy human behavior evaluation methods are geared mainly to test ergonomic issues, such as wheelchair accessibility, emergency egress, etc. As such, they rely on Agent Based Modeling (ABM) techniques, which emphasize the individual user. Yet we know that most human activities are social, and involve a number of actors working together, which ABM methods cannot handle. Therefore, we present an event-based model that manages the interaction between multiple Actors, Spaces, and Activities, to describe dynamically how people use spaces. This approach requires expanding the computational representation of Actors beyond their physical description, to include psychological, social, cultural, and other parameters. The model presented in this paper includes cognitive abilities and rules that describe the response of actors to their physical and social surroundings, based on the actors’ internal status. The model has been applied in a simulation of hospital wards, and showed adaptability to a wide variety of situated behaviors and interactions.

Keywords: Agent based modeling, architectural design evaluation, event modeling, human behavior simulation, spatial cognition.

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Authors: T. T. Ntshakala, S. D. Eyono Obono

Abstract:

Physical education (PE) is still neglected in schools despite its academic, social, psychological, and health benefits. Based on the assumption that Information and Communication Technologies (ICTs) can contribute to the development of PE in schools, this study aims to design a model of the factors affecting the adoption of ICTs for PE in schools. The proposed model is based on a sound theoretical framework. It was designed following a literature review of technology adoption theories and of ICT adoption factors for physical education. The technology adoption model that fitted to the best all ICT adoption factors was then chosen as the basis for the proposed model. It was found that the Unified Theory of Acceptance and Use of Technology (UTAUT) is the most adequate theoretical framework for the modeling of ICT adoption factors for physical education.

Keywords: Adoption factors, basic education, physical education, technology adoption theories.

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Authors: Wang Chengcheng, Li Chuanri, Xu Fei, Guo Ying

Abstract:

Aiming at most of the aviation products are facing the problem of fatigue fracture in vibration environment, we makes use of the testing result of a bracket, analysis for the structure with ANSYS-Workbench, predict the life of the bracket by different ways, and compared with the testing result. With the research on analysis methods, make an organic combination of simulation analysis and testing, Not only ensure the accuracy of simulation analysis and life predict, but also make a dynamic supervision of product life process, promote the application of finite element simulation analysis in engineering practice.

Keywords: Random vibration, finite element simulation, fatigue, frequency domain.

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Authors: H. M. Usman Sani, Shafaat A. Bazaz, Nisar Ahmed

Abstract:

In this paper, Fabless Prototyping Methodology is introduced for the design and analysis of MEMS devices. Conventionally Finite Element Analysis (FEA) is performed before system level simulation. In our proposed methodology, system level simulation is performed earlier than FEA as it is computationally less extensive and low cost. System level simulations are based on equivalent behavioral models of MEMS device. Electrostatic actuation based MEMS Microgripper is chosen as case study to implement this methodology. This paper addresses the behavioral model development and simulation of actuator part of an electrostatically actuated Microgripper. Simulation results show that the actuator part of Microgripper works efficiently for a voltage range of 0-45V with the corresponding jaw displacement of 0-4.5425μm. With some minor changes in design, this range can be enhanced to 15μm at 85V.

Keywords: MEMS Actuator, Behavioral Model, CoventorWare, Microgripper, SOIMUMPs, System Level Simulation

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Authors: Martin Jelínek, Petr Květon

Abstract:

The presented study focuses on relations between violent videogames playing and various types of antisocial behavior, namely bullying (verbal, indirect, and physical), physical aggression and delinquency. Relevant relationships were also examined with respect to gender. Violent videogames exposure (VGV) was measured by respondents’ most favored games and self-evaluation of its level of violence and frequency of playing. Antisocial behaviors were assessed by self-report questionnaires. The research sample consisted of 333 (166 males, 167 females) primary and secondary school students at the age between 10 and 19 years (m=14.98, sd=1.77). It was found that violent videogames playing is associated with physical aggression (rho=0.288, 95% CI [0.169;0.400]) and bullying (rho=0.369, 95% CI [0.254;0.476]). By means of gender, these relations were slightly weaker in males (VGV - physical aggression: rho=0.104, 95% CI [-0.061;0.264], VGV – bullying: rho=.200, 95% CI [0.032;0.356]) than in females (VGV - physical aggression: rho=0.257, 95% CI [0.089;0.411], VGV – bullying: rho=0.279, 95% CI [0.110;0.432]).

Keywords: Aggression, bullying, gender, violent videogames.

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Authors: B. Vadiraj, S. N. Omkar, B. Kapil Bharadwaj, Yash Vardhan Gupta

Abstract:

During manned exploration of space, missions will require astronaut crewmembers to perform Extra Vehicular Activities (EVAs) for a variety of tasks. These EVAs take place after long periods of operations in space, and in and around unique vehicles, space structures and systems. Considering the remoteness and time spans in which these vehicles will operate, EVA system operations should utilize common worksites, tools and procedures as much as possible to increase the efficiency of training and proficiency in operations. All of the preparations need to be carried out based on studies of astronaut motions. Until now, development and training activities associated with the planned EVAs in Russian and U.S. space programs have relied almost exclusively on physical simulators. These experimental tests are expensive and time consuming. During the past few years a strong increase has been observed in the use of computer simulations due to the fast developments in computer hardware and simulation software. Based on this idea, an effort to develop a computational simulation system to model human dynamic motion for EVA is initiated. This study focuses on the simulation of an astronaut moving the orbital replaceable units into the worksites or removing them from the worksites. Our physics-based methodology helps fill the gap in quantitative analysis of astronaut EVA by providing a multisegment human arm model. Simulation work described in the study improves on the realism of previous efforts, incorporating joint stops to account for the physiological limits of range of motion. To demonstrate the utility of this approach human arm model is simulated virtually using ADAMS/LifeMOD^® software. Kinematic mechanism for the astronaut’s task is studied from joint angles and torques. Simulation results obtained is validated with numerical simulation based on the principles of Newton-Euler method. Torques determined using mathematical model are compared among the subjects to know the grace and consistency of the task performed. We conclude that due to uncertain nature of exploration-class EVA, a virtual model developed using multibody dynamics approach offers significant advantages over traditional human modeling approaches.

Keywords: Extra vehicular activity, biomechanics, inverse kinematics, human body modeling.

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Authors: Sherine Beshara, Khaled S. El-Kilany, Noha M. Galal

Abstract:

Supply chain management has become more challenging with the emerging trend of globalization and sustainability. Lately, research related to perishable products supply chains, in particular agricultural food products, has emerged. This is attributed to the additional complexity of managing this type of supply chains with the recently increased concern of public health, food quality, food safety, demand and price variability, and the limited lifetime of these products. Inventory management for agrifood supply chains is of vital importance due to the product perishability and customers- strive for quality. This paper concentrates on developing a simulation model of a real life case study of a two echelon production-distribution system for agri-food products. The objective is to improve a set of performance measures by developing a simulation model that helps in evaluating and analysing the performance of these supply chains. Simulation results showed that it can help in improving overall system performance.

Keywords: Agri-food supply chains, inventory model, modelling and Simulation, supply chain.

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Authors: Michael J. Hamlin, Mick Grimley, Vicki Cowley, Chris D. Price, Jill M. Hargreaves, Jenny J. Ross

Abstract:

The aim of this study was to examine current levels of physical activity determined via heart rate monitoring. A total of 176 children (85 boys, 91 girls) aged 5-13 years wore sealed Polar heart rate monitors for at least 10 hours per day on at least 3 days. Mean daily minutes of moderate to vigorous-intensity physical activity was 65 ± 43 (mean ± SD) for boys and 54 ± 37 for girls. Daily minutes of vigorous-intensity activity was 31 ± 24 and 24 ± 21 for boys and girls respectively. Significant differences in physical activity levels were observed between school day and weekends, boys and girls, and among age and geographical groups. Only 36% of boys and 22% of girls met the New Zealand physical activity guideline. This research indicates that a large proportion of New Zealand children are not meeting physical activity recommendations.

Keywords: activity guidelines, moderate activity, sedentary, vigorous activity

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Authors: A.L.Deghal.Cheridi, A.Chaker, A.Loubar

Abstract:

loss of feedwater accident is one of the frequently sever accidents in steam boiler facilities. It threatens the system structural integrity and generates serious hazards and economic loses. The safety analysis of the thermal installations, based extensively on the numeric simulation. The simulation analysis using realistic computer codes like Relap5/Mod3.2 will help understand steam boiler thermal-hydraulic behavior during normal and abnormal conditions. In this study, we are interested on the evaluation of the radiant steam boiler assessment and response to loss-of-feedwater accident. Pressure, temperature and flow rate profiles are presented in various steam boiler system components. The obtained results demonstrate the importance and capability of the Relap5/Mod3.2 code in the thermal-hydraulic analysis of the steam boiler facilities.

Keywords: Radiant steam boiler, Relap5/Mod3.2 code system, Steady-state simulation, Transient simulation, Loss of feedwateraccident

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Authors: Zina Saheb, Ezz El-Masry

Abstract:

As the Silicon oxide scaled down in MOSFET technology to few nanometers, gate Direct Tunneling (DT) in Floating gate (FGMOSFET) devices has become a major concern for analog designers. FGMOSFET has been used in many low-voltage and low-power applications, however, there is no accurate model that account for DT gate leakage in nano-scale. This paper studied and analyzed different simulation models for FGMOSFET using TSMC 90-nm technology. The simulation results for FGMOSFET cascade current mirror shows the impact of DT on circuit performance in terms of current and voltage without the need for fabrication. This works shows the significance of using an accurate model for FGMOSFET in nan-scale technologies.

Keywords: CMOS transistor, direct-tunneling current, floatinggate, gate-leakage current, simulation model.

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Authors: J. Davoodi, F. Katouzi

Abstract:

The aim of this research was to calculate the thermal properties of Au3Ni Nanowire. The molecular dynamics (MD) simulation technique was used to obtain the effect of radius size on the energy, the melting temperature and the latent heat of fusion at the isobaric-isothermal (NPT) ensemble. The Quantum Sutton-Chen (Q-SC) many body interatomic potentials energy have been used for Gold (Au) and Nickel (Ni) elements and a mixing rule has been devised to obtain the parameters of these potentials for nanowire stats. Our MD simulation results show the melting temperature and latent heat of fusion increase upon increasing diameter of nanowire. Moreover, the cohesive energy decreased with increasing diameter of nanowire.

Keywords: Au3Ni Nanowire, Thermal properties, Molecular dynamics simulation

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Authors: K. Movagharnejad, M. Akbari

Abstract:

Carbon dioxide capture process has been simulated and studied under different process conditions. It has been shown that several process parameters such as lean amine temperature, number of adsorber stages, number of stripper stages and stripper pressure affect different process conditions and outputs such as carbon dioxide removal and reboiler duty. It may be concluded that the simulation of carbon dioxide capture process can help to estimate the best process conditions.

Keywords: Absorption, carbon dioxide capture, desorption, process simulation.

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Authors: M. Alrasheedi

Abstract:

The double exponential model (DEM), or Laplace distribution, is used in various disciplines. However, there are issues related to the construction of confidence intervals (CI), when using the distribution.In this paper, the properties of DEM are considered with intention of constructing CI based on simulated data. The analysis of pivotal equations for the models here in comparisons with pivotal equations for normal distribution are performed, and the results obtained from simulation data are presented.

Keywords: Confidence intervals, double exponential model, pivotal equations, simulation

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Authors: Ruibiao J. Guo, Brad Cain, Pierre Meunier

Abstract:

The Integrated Performance Modelling Environment (IPME) is a powerful simulation engine for task simulation and performance analysis. However, it has no high level cognition such as memory and reasoning for complex simulation. This article introduces a knowledge representation and reasoning scheme that can accommodate uncertainty in simulations of military personnel with IPME. This approach demonstrates how advanced reasoning models that support similarity-based associative process, rule-based abstract process, multiple reasoning methods and real-time interaction can be integrated with conventional task network modelling to provide greater functionality and flexibility when modelling operator performance.

Keywords: Computer-Generated Forces, Human Behaviour Representation, IPME, Modelling and Simulation, Uncertainty Reasoning

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Authors: Dawit Mengistu, Lars Lundberg, Paul Davidsson

Abstract:

A major requirement for Grid application developers is ensuring performance and scalability of their applications. Predicting the performance of an application demands understanding its specific features. This paper discusses performance modeling and prediction of multi-agent based simulation (MABS) applications on the Grid. An experiment conducted using a synthetic MABS workload explains the key features to be included in the performance model. The results obtained from the experiment show that the prediction model developed for the synthetic workload can be used as a guideline to understand to estimate the performance characteristics of real world simulation applications.

Keywords: Grid computing, Performance modeling, Performance prediction, Multi-agent simulation.

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Authors: Tao Tao, Wang Jing, Cao Zhisong, Liu Yi, Qie Dianfu

Abstract:

The precision of heat flux simulation influences the temperature field and test aberration for TB test and also reflects the test level for spacecraft development. This paper describes TB tests for a small satellite using solar simulator, electric heaters, calrod heaters to evaluate the difference of the three methods. Under the same boundary condition, calrod heaters cases were about 6oC higher than solar simulator cases and electric heaters cases for non-external-heat-flux cases (extreme low temperature cases). While calrod heaters cases and electric heaters cases were 5~7oC and 2~3oC lower than solar simulator cases respectively for high temperature cases. The results show that the solar simulator is better than calrod heaters for its better collimation, non-homogeneity and stability.

Keywords: solar simulation, infrared simulation, TB test, TMM

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Authors: Antonio Vitale, Nicola Genito, Giovanni Cuciniello, Ferdinando Montemari

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The introduction of tilt-rotor aircraft into the existing civilian air transportation system will provide beneficial effects due to tilt-rotor capability to combine the characteristics of a helicopter and a fixed-wing aircraft into one vehicle. The disposability of reliable tilt-rotor simulation models supports the development of such vehicle. Indeed, simulation models are required to design automatic control systems that increase safety, reduce pilot's workload and stress, and ensure the optimal aircraft configuration with respect to flight envelope limits, especially during the most critical flight phases such as conversion from helicopter to aircraft mode and vice versa. This article presents a process to build a simplified tilt-rotor simulation model, derived from the analysis of flight data. The model aims to reproduce the complex dynamics of tilt-rotor during the in-flight conversion phase. It uses a set of scheduled linear transfer functions to relate the autopilot reference inputs to the most relevant rigid body state variables. The model also computes information about the rotor flapping dynamics, which are useful to evaluate the aircraft control margin in terms of rotor collective and cyclic commands. The rotor flapping model is derived through a mixed theoretical-empirical approach, which includes physical analytical equations (applicable to helicopter configuration) and parametric corrective functions. The latter are introduced to best fit the actual rotor behavior and balance the differences existing between helicopter and tilt-rotor during flight. Time-domain system identification from flight data is exploited to optimize the model structure and to estimate the model parameters. The presented model-building process was applied to simulated flight data of the ERICA Tilt-Rotor, generated by using a high fidelity simulation model implemented in FlightLab environment. The validation of the obtained model was very satisfying, confirming the validity of the proposed approach.

Keywords: Flapping Dynamics, Flight Dynamics, System Identification, Tilt-Rotor Modeling and Simulation.

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Authors: G. Kehl, P. Wagner

Abstract:

A novel simulation method to determine the displacements of machine tools due to thermal factors is presented. The specific characteristic of this method is the employment of original CAD data from the design process chain, which is interpreted by an algorithm in terms of geometry-based allocation of convection and radiation parameters. Furthermore analogous models relating to the thermal behaviour of machine elements are automatically implemented, which were gained by extensive experimental testing with thermography imaging. With this a transient simulation of the thermal field and in series of the displacement of the machine tool is possible simultaneously during the design phase. This method was implemented and is already used industrially in the design of machining centres in order to improve the quality of herewith manufactured workpieces.

Keywords: Accuracy, design process, finite element analysis, machine tools, thermal simulation.

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Authors: Ilya Kavalchuk, Hayrettin Arisoy, Alex Stojcevski, Aman Maun Than Oo

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Electric vehicles are one of the most complicated electric devices to simulate due to the significant number of different processes involved in electrical structure of it. There are concurrent processes of energy consumption and generation with different onboard systems, which make simulation tasks more complicated to perform. More accurate simulation on energy consumption can provide a better understanding of all energy management for electric transport. As a result of all those processes, electric transport can allow for a more sustainable future and become more convenient in relation to the distance range and recharging time. This paper discusses the problems of energy consumption simulations for electric vehicles using different software packages to provide ideas on how to make this process more precise, which can help engineers create better energy management strategies for electric vehicles.

Keywords: Electric Vehicles, EV, Power Consumption, Power Management, Simulation.

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Authors: Sikder Mohammad Faruk, Mir Mofajjal Hossain, Muhibul Haque Bhuyan

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In this investigative research paper, we have presented the simulation results of a three-phase rectifier circuit to improve the input side current using the passive filters, such as capacitors and inductors at the output and input terminals of the rectifier circuit respectively. All simulation works were performed in a personal computer using the PSPICE simulator software, which is a virtual circuit design and simulation software package. The output voltages and currents were measured across a resistive load of 1 k. We observed that the output voltage levels, input current wave shapes, harmonic contents through the harmonic spectrum, and total harmonic distortion improved due to the use of such filters.

Keywords: input current wave, three-phase rectifier, passive filter, PSPICE Simulation

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Authors: Noriko Hanakawa, Masaki Obana

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A simulation tool is proposed for big-scale projection mapping events. The tool has four main functions based on Mapbox and Unity utilities. The first function is building three-dimensional models of real cities using Mapbox. The second function is movie projections to some buildings in real cities using Unity. The third is a movie sending function from a PC to a virtual projector. The fourth function is mapping movies with fitting buildings. The simulation tool was adapted to a real projection mapping event held in 2019. The event completed, but it faced a severe problem in the movie projection to the target building. Extra tents were set in front of the target building, and the tents became obstacles to the movie projection. The simulation tool developed herein could reconstruct the problems of the event. Therefore, if the simulation tool was developed before the 2019 projection mapping event, the problem of the tents being obstacles could have been avoided using the tool. Moreover, we confirmed that the simulation tool is useful for planning future projection mapping events to avoid various extra equipment obstacles, such as utility poles, planting trees, and monument towers.

Keywords: avoiding obstacles, projection mapping, projector position, real 3D map

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Authors: Mahmud Hesain ALdwaik, Omar Hsiain Eldwaik

Abstract:

This paper deals with tracking and estimating time delay between two signals. The simulation of this algorithm accomplished by using Mathcad package is carried out. The algorithm we will present adaptively controls and tracking the delay, so as to minimize the mean square of this error. Thus the algorithm in this case has task not only of seeking the minimum point of error but also of tracking the change of position, leading to a significant improving of performance. The flowchart of the algorithm is presented as well as several tests of different cases are carried out.

Keywords: Tracking time delay, Algorithm simulation, Mathcad, MSE

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Authors: Jing Zhao, Yoshiharu Ishikawa, Chuan Xiao, Kento Sugiura

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In order to analyze large-scale scientific data, research on data exploration and visualization has gained popularity. In this paper, we focus on the exploration and visualization of scientific simulation data, and define a spatial V-Optimal histogram for data summarization. We propose histogram construction algorithms based on a general binary hierarchical partitioning as well as a more specific one, the l-grid partitioning. For effective data summarization and efficient data visualization in scientific data analysis, we propose an optimal algorithm as well as a heuristic algorithm for histogram construction. To verify the effectiveness and efficiency of the proposed methods, we conduct experiments on the massive evacuation simulation data.

Keywords: Simulation data, data summarization, spatial histograms, exploration and visualization.

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Authors: Pongpisit Huyakorn, Chaweewan Denpaiboon, Hidehiko Kanegae

Abstract:

The main aim of this research is to develop a methodology to encourage people's awareness, knowledge and understanding on the participation of flood management for cultural heritage, as the cooperation and interaction among government section, private section, and public section through role-play gaming simulation theory. The format of this research is to develop Role-play gaming simulation from existing documents, game or role-playing from several sources and existing data of the research site. We found that role-play gaming simulation can be implemented to help improving the understanding of the existing problem and the impact of the flood on cultural heritage, and the role-play game can be developed into the tool to improve people's knowledge, understanding and awareness about people's participation for flood management on cultural heritage, moreover the cooperation among the government, private section and public section will be improved through the theory of role-play gaming simulation.

Keywords: Climate change, Role-play gaming simulation, Sustainable development, Public participation, Cultural heritage

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Authors: Riza Muhida, Maisarah Ali, Puteri Shireen Jahn Kassim, Muhammad Abu Eusuf, Agus G.E. Sutjipto, Afzeri

Abstract:

Over recent years, the number of building integrated photovoltaic (BIPV) installations for home systems have been increasing in Malaysia. The paper concerns an analysis - as part of current Research and Development (R&D) efforts - to integrate photovoltaics as an architectural feature of a detached house in the new satellite township of Putrajaya, Malaysia. The analysis was undertaken using calculation and simulation tools to optimize performance of BIPV home system. In this study, a the simulation analysis was undertaken for selected bungalow units based on a long term recorded weather data for city of Kuala Lumpur. The simulation and calculation was done with consideration of a PV panels' tilt and direction, shading effect and economical considerations. A simulation of the performance of a grid connected BIPV house in Kuala Lumpur was undertaken. This case study uses a 60 PV modules with power output of 2.7 kW giving an average of PV electricity output is 255 kWh/month..

Keywords: Building integrated photovoltaic, Malaysia, Simulation, panels' tilt and direction.

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Authors: Son Tung Pham, William Prince

Abstract:

The objective of this work was to examine the changes in the microstructure and macro physical properties caused by the carbonation of normalised CEM II mortar. Samples were prepared and subjected to accelerated carbonation at 20°C, 65% relative humidity and 20% CO2 concentration. On the microstructure scale, the evolutions of the cumulative pore volume, pore size distribution, and specific surface area during carbonation were calculated from the adsorption desorption isotherms of nitrogen. We also examined the evolution of macro physical properties such as the porosity accessible to water, the gas permeability, and thermal conductivity. The conflict between the results of nitrogen porosity and water porosity indicated that the porous domains explored using these two techniques are different and help to complementarily evaluate the effects of carbonation. This is a multi-scale study where results on microstructural changes can help to explain the evolution of macro physical properties.

Keywords: Carbonation, cement mortar, microstructure, physical properties.

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Authors: Keun-Chang Kwak

Abstract:

This paper is concerned with motion recognition based fuzzy WP(Wavelet Packet) feature extraction approach from Vicon physical data sets. For this purpose, we use an efficient fuzzy mutual-information-based WP transform for feature extraction. This method estimates the required mutual information using a novel approach based on fuzzy membership function. The physical action data set includes 10 normal and 10 aggressive physical actions that measure the human activity. The data have been collected from 10 subjects using the Vicon 3D tracker. The experiments consist of running, seating, and walking as physical activity motion among various activities. The experimental results revealed that the presented feature extraction approach showed good recognition performance.

Keywords: Motion recognition, fuzzy wavelet packet, Vicon physical data.

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Authors: Bhaba Priyo Das, Neville Watson, Yonghe Liu

Abstract:

In recent years Operational Transconductance Amplifier based high frequency integrated circuits, filters and systems have been widely investigated. The usefulness of OTAs over conventional OP-Amps in the design of both first order and second order active filters are well documented. This paper discusses some of the tunability issues using the Matlab/Simulink® software which are previously unreported for any commercial OTA. Using the simulation results two first order voltage controlled all pass filters with phase tuning capability are proposed.

Keywords: All pass filter, Operational Transconductance Amplifier, Simulation.

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Authors: Gururaj S Punekar, N K Kishore Senior, H S Y Shastry

Abstract:

Charge Simulation Method (CSM) is one of the very widely used numerical field computation technique in High Voltage (HV) engineering. The high voltage fields of varying non uniformities are encountered in practice. CSM programs being case specific, the simulation accuracies heavily depend on the user (programmers) experience. Here is an effort to understand CSM errors and evolve some guidelines to setup accurate CSM models, relating non uniformities with assignment factors. The results are for the six-point-charge model of sphere-plane gap geometry. Using genetic algorithm (GA) as tool, optimum assignment factors at different non uniformity factors for this model have been evaluated and analyzed. It is shown that the symmetrically placed six-point-charge models can be good enough to set up CSM programs with potential errors less than 0.1% when the field non uniformity factor is greater than 2.64 (field utilization factor less than 52.76%).

Keywords: Assignment factor, Charge Simulation Method, High Voltage, Numerical field computation, Non uniformity factor, Simulation errors.

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Authors: M. Habchi, S.M. Mesli, M. Kotbi

Abstract:

The Reverse Monte Carlo (RMC) simulation is applied in the study of an aqueous electrolyte LiCl6H2O. On the basis of the available experimental neutron scattering data, RMC computes pair radial distribution functions in order to explore the structural features of the system. The obtained results include some unrealistic features. To overcome this problem, we use the Hybrid Reverse Monte Carlo (HRMC), incorporating an energy constraint in addition to the commonly used constraints derived from experimental data. Our results show a good agreement between experimental and computed partial distribution functions (PDFs) as well as a significant improvement in pair partial distribution curves. This kind of study can be considered as a useful test for a defined interaction model for conventional simulation techniques.

Keywords: RMC simulation, HRMC simulation, energy constraint, screened potential, glassy state, liquid state, partial distribution function, pair partial distribution function.

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