Search results for: evolutionary dynamics

Authors: Reza Rezaei-Nasirabad, Zeinab Galavani, Rasoul Sadighi-Bonabi, Mohammad Asgarian

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Role of acoustic driving pressure on the translational-radial dynamics of a moving single bubble sonoluminescence (m-SBSL) has been numerically investigated. The results indicate that increase in the amplitude of the driving pressure leads to increase in the bubble peak temperature. The length and the shape of the trajectory of the bubble depends on the acoustic pressure and because of the spatially dependence of the radial dynamics of the moving bubble, its peak temperature varies during the acoustical pulses. The results are in good agreement with the experimental reports on m-SBSL.

Keywords: Bubble dynamics, Equation of the gas state, Hydrodynamic force, Moving sonoluminescence.

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Authors: S. Yaman, S. Rostami

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In this study, a black box modeling of the coupled-tank system is obtained by using fuzzy sets. The derived model is tested via adaptive neuro fuzzy inference system (ANFIS). In order to achieve a better control performance, the parameters of three different controller types, classical proportional integral controller (PID), fuzzy PID and function tuner method, are tuned by one of the evolutionary computation method, genetic algorithm. All tuned controllers are applied to the fuzzy model of the coupled-tank experimental setup and analyzed under the different reference input values. According to the results, it is seen that function tuner method demonstrates better robust control performance and guarantees the closed loop stability.

Keywords: Function tuner method, fuzzy modeling, fuzzy PID controller, genetic algorithm.

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Authors: Hidehiko Okada, Jumpei Tokida

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Researchers have been applying tional intelligence (AI/CI) methods to computer games. In this research field, further researchesare required to compare AI/CI methods with respect to each game application. In th our experimental result on the comparison of three evolutionary algorithms – evolution strategy, genetic algorithm, and their hybrid applied to evolving controller agents for the CIG 2007 Simulated Car Racing competition. Our experimental result shows that, premature convergence of solutions was observed in the case of ES, and GA outperformed ES in the last half of generations. Besides, a hybrid which uses GA first and ES next evolved the best solution among the whole solutions being generated. This result shows the ability of GA in globally searching promising areas in the early stage and the ability of ES in locally searching the focused area (fine-tuning solutions).

Keywords: Evolutionary algorithm, autonomous agent, neuroevolutions, simulated car racing.

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Authors: Takashi Shimizu, Tomoaki Hashimoto

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Recently, crystal growth technologies have made progress by the requirement for the high quality of crystal materials. To control the crystal growth dynamics actively by external forces is useuful for reducing composition non-uniformity. In this study, a control method based on model predictive control using thermal inputs is proposed for crystal growth dynamics of semiconductor materials. The control system of crystal growth dynamics considered here is governed by the continuity, momentum, energy, and mass transport equations. To establish the control method for such thermal fluid systems, we adopt model predictive control known as a kind of optimal feedback control in which the control performance over a finite future is optimized with a performance index that has a moving initial time and terminal time. The objective of this study is to establish a model predictive control method for crystal growth dynamics of semiconductor materials.

Keywords: Model predictive control, optimal control, crystal growth, process control.

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Authors: Charalampos Saridakis, Stelios Tsafarakis

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Although environmental concern is on the rise across Europe, current market data indicate that adoption rates of environmentally friendly vehicles remain extremely low. Against this background, the aim of this paper is to a) assess preferences of European consumers for clean-fuel cars and their characteristics and b) design car lines that optimize the combination of fuel types among models in the line-up. In this direction, the authors introduce a new evolutionary mechanism and implement it to stated-preference data derived from a large-scale choice-based conjoint experiment that measures consumer preferences for various factors affecting clean-fuel vehicle (CFV) adoption. The proposed two-step methodology provides interesting insights into how new and existing fuel-types can be combined in a car line that maximizes customer satisfaction.

Keywords: Clean-fuel vehicles, product line design, conjoint analysis, choice experiment, differential evolution.

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Authors: H. Megherbi, A. C. Megherbi, N. Megherbi, K. Benmahamed

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This paper presents three-phase evolution search methodology to automatically design fuzzy logic controllers (FLCs) that can work in a wide range of operating conditions. These include varying load, parameter variations, and unknown external disturbances. The three-phase scheme consists of an exploration phase, an exploitation phase and a robustness phase. The first two phases search for FLC with high accuracy performances while the last phase aims at obtaining FLC providing the best compromise between the accuracy and robustness performances. Simulations were performed for direct-drive two-axis robot arm. The evolved FLC with the proposed design technique found to provide a very satisfactory performance under the wide range of operation conditions and to overcome problem associated with coupling and nonlinearities characteristics inherent to robot arms.

Keywords: Fuzzy logic control, evolutionary algorithms, robustness, exploration/exploitation phase.

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Authors: Sanwu Wang, Hongli Dang, Wenhua Xue, Darwin Shields, Xin Liu, Friederike C. Jentoft, Daniel E. Resasco

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The bonding configuration and the heat of adsorption of a furfural molecule on the Pd(111) surface were determined by ab initio density-functional-theory calculations. The dynamics of pure liquid water, the liquid-solid interface formed by liquid water and the Pd(111) surface, as well as furfural at the water-Pd interface, were investigated by ab initio molecular dynamics simulations at finite temperatures. Calculations and simulations suggest that the bonding configurations at the water-Pd interface promote decarbonylation of furfural.

Keywords: Ab initio molecular dynamics simulations, bio-fuels, density functional theory, liquid-solid interfaces.

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Authors: Arturo Ayala-Hernandez, Humberto H´ıjar

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We propose a new alternative method for imposing fluid-solid boundary conditions in simulations of Multiparticle Collision Dynamics. Our method is based on the introduction of an explicit potential force acting between the fluid particles and a surface representing a solid boundary. We show that our method can be used in simulations of plane Poiseuille flows. Important quantities characterizing the flow and the fluid-solid interaction like the slip coefficient at the solid boundary and the effective viscosity of the fluid, are measured in terms of the set of independent parameters defining the numerical implementation. We find that our method can be used to simulate the correct hydrodynamic flow within a wide range of values of these parameters.

Keywords: Multiparticle Collision Dynamics, Fluid-Solid Boundary Conditions, Molecular Dynamics.

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Authors: Kyu Jin Kim, Byung Kwan Oh, Hyo Seon Park

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The seismic responses-based structural health monitoring system has been performed to prevent seismic damage. Structural seismic damage of building is caused by the instantaneous stress concentration which is related with dynamic characteristic of earthquake. Meanwhile, seismic response analysis to estimate the dynamic responses of building demands significantly high computational cost. To prevent the failure of structural members from the characteristic of the earthquake and the significantly high computational cost for seismic response analysis, this paper presents an artificial neural network (ANN) based prediction model for dynamic responses of building considering specific time length. Through the measured dynamic responses, input and output node of the ANN are formed by the length of specific time, and adopted for the training. In the model, evolutionary radial basis function neural network (ERBFNN), that radial basis function network (RBFN) is integrated with evolutionary optimization algorithm to find variables in RBF, is implemented. The effectiveness of the proposed model is verified through an analytical study applying responses from dynamic analysis for multi-degree of freedom system to training data in ERBFNN.

Keywords: Structural health monitoring, dynamic response, artificial neural network, radial basis function network, genetic algorithm.

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Authors: H K Lakshminarayana, J S Bhat, H M Mahesh

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A new estimator for evolutionary spectrum (ES) based on short time Fourier transform (STFT) and modified group delay function (MGDF) by signal decomposition (SD) is proposed. The STFT due to its built-in averaging, suppresses the cross terms and the MGDF preserves the frequency resolution of the rectangular window with the reduction in the Gibbs ripple. The present work overcomes the magnitude distortion observed in multi-component non-stationary signals with STFT and MGDF estimation of ES using SD. The SD is achieved either through discrete cosine transform based harmonic wavelet transform (DCTHWT) or perfect reconstruction filter banks (PRFB). The MGDF also improves the signal to noise ratio by removing associated noise. The performance of the present method is illustrated for cross chirp and frequency shift keying (FSK) signals, which indicates that its performance is better than STFT-MGDF (STFT-GD) alone. Further its noise immunity is better than STFT. The SD based methods, however cannot bring out the frequency transition path from band to band clearly, as there will be gap in the contour plot at the transition. The PRFB based STFT-SD shows good performance than DCTHWT decomposition method for STFT-GD.

Keywords: Evolutionary Spectrum, Modified Group Delay, Discrete Cosine Transform, Harmonic Wavelet Transform, Perfect Reconstruction Filter Banks, Short Time Fourier Transform.

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Authors: S. Jakšić, B. Žmuk

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The paper investigates the key factors of export dynamics for a set of Central and Southeast European (CSEE) countries in the context of current economic and financial crisis. In order to model the export dynamics a Global Vector Auto Regressive (GVAR) model is defined. As opposed to models which model each country separately, the GVAR combines all country models in a global model which enables obtaining important information on spillover effects in the context of globalisation and rising international linkages. The results of the study indicate that for most of the CSEE countries, exports are mainly driven by domestic shocks, both in the short run and in the long run. This study is the first application of the GVAR model to studying the export dynamics in the CSEE countries and therefore the results of the study present an important empirical contribution.

Keywords: Export, GFEVD, Global VAR, International trade, weak exogeneity.

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Authors: Rohit Suryawanshi

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In this study, the commercial Computational Fluid Dynamics (CFD), ANSYS-Fluent, has been used to optimize the marine propeller with the design of experiment (DOE) method. At the initial stage, different propeller parameters ware selected for the three different levels. The four characteristics factors are: no. of the blade, camber value, pitch delta & chord at the hub. Then, CAD modelling is performed by considering the selected factor and level. In this investigation, a total of 9 test models are simulated with the Reynolds-Averaged Navier-Stokes (RANS) equations. The standard, realizable

Keywords: Marine propeller, Computational Fluid Dynamics, optimization, DOE, propeller thrust.

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Authors: Athanasios T. Alexiou, Maria M. Psiha, John A. Rekkas, Panayiotis M. Vlamos

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Mitochondria are dynamic organelles, capable to interact with each other. While the number of mitochondria in a cell varies, their quality and functionality depends on the operation of fusion, fission, motility and mitophagy. Nowadays, several researches declare as an important factor in neurogenerative diseases the disruptions in the regulation of mitochondrial dynamics. In this paper a stochastic model in BioAmbients calculus is presented, concerning mitochondrial fusion and its distribution in the renewal of mitochondrial population in a cell. This model describes the successive and dependent stages of protein synthesis, protein-s activation and merging of two independent mitochondria.

Keywords: Mitochondrial Dynamics, P-Calculus, StochasticModeling.

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Authors: Nashrawan N. Taha, Andrew M. Cox

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In a multi-cultural learning context, where ties are weak and dynamic, combining qualitative with quantitative research methods may be more effective. Such a combination may also allow us to answer different types of question, such as about people’s perception of the network. In this study the use of observation, interviews and photos were explored as ways of enhancing data from social network questionnaires. Integrating all of these methods was found to enhance the quality of data collected and its accuracy, also providing a richer story of the network dynamics and the factors that shaped these changes over time.

Keywords: Mixed Methods, Social Network Analysis, multi-cultural learning, Social Network Dynamics.

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Authors: Khodamorad Nabaki, Jianhu Shen, Xiaodong Huang

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This paper develops a method for considering the critical fatigue stress as a constraint in the Bi-directional Evolutionary Structural Optimization (BESO) method. Our aim is to reach an optimal design in which high cycle fatigue failure does not occur for a specific life time. The critical fatigue stress is calculated based on modified Goodman criteria and used as a stress constraint in our topology optimization problem. Since fatigue generally does not occur for compressive stresses, we use the p-norm approach of the stress measurement that considers the highest tensile principal stress in each point as stress measure to calculate the sensitivity numbers. The BESO method has been extended to minimize volume an object subjected to the critical fatigue stress constraint. The optimization results are compared with the results from the compliance minimization problem which shows clearly the merits of our newly developed approach.

Keywords: Topology optimization, BESO method, p-norm, fatigue constraint.

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Authors: B. Chouhan, A. Denesyuk, J. Heino, M. S. Johnson, K. Denessiouk

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Integrins are a large family of multidomain α/β cell signaling receptors. Some integrins contain an additional inserted I domain, whose earliest expression appears to be with the chordates, since they are observed in the urochordates Ciona intestinalis (vase tunicate) and Halocynthia roretzi (sea pineapple), but not in integrins of earlier diverging species. The domain-s presence is viewed as a hallmark of integrins of higher metazoans, however in vertebrates, there are clearly three structurally-different classes: integrins without I domains, and two groups of integrins with I domains but separable by the presence or absence of an additional αC helix. For example, the αI domains in collagen-binding integrins from Osteichthyes (bony fish) and all higher vertebrates contain the specific αC helix, whereas the αI domains in non-collagen binding integrins from vertebrates and the αI domains from earlier diverging urochordate integrins, i.e. tunicates, do not. Unfortunately, within the early chordates, there is an evolutionary gap due to extinctions between the tunicates and cartilaginous fish. This, coupled with a knowledge gap due to the lack of complete genomic data from surviving species, means that the origin of collagen-binding αC-containing αI domains remains unknown. Here, we analyzed two available genomes from Callorhinchus milii (ghost shark/elephant shark; Chondrichthyes – cartilaginous fish) and Petromyzon marinus (sea lamprey; Agnathostomata), and several available Expression Sequence Tags from two Chondrichthyes species: Raja erinacea (little skate) and Squalus acanthias (dogfish shark); and Eptatretus burgeri (inshore hagfish; Agnathostomata), which evolutionary reside between the urochordates and osteichthyes. In P. marinus, we observed several fragments coding for the αC-containing αI domain, allowing us to shed more light on the evolution of the collagen-binding integrins.

Keywords: Integrin αI domain, integrin evolution, collagen binding, structure, αC helix

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Authors: A. Ito, S. Okamoto

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We constructed an atomic structure model for a PAN-based carbon fiber containing amorphous structures using molecular dynamics methods. It was found that basic physical properties such as crystallinity, Young’s modulus, and thermal conductivity of our model were nearly identical to those of real carbon fibers. We then obtained the tensile strength of a carbon fiber, which has no macro defects. We finally determined that the limitation of the tensile strength was 19 GPa.

Keywords: Amorphous, carbon fiber, molecular dynamics, tensile strength.

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Authors: Christian Böning, Henrik Prinzhorn, Eric C. Hund, Malte Stonis

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In this article, the flexible job-shop scheduling problem is extended by consideration of energy costs which arise owing to the power peak, and further decision variables such as work in process and throughput time are incorporated into the objective function. This enables a production plan to be simultaneously optimized in respect of the real arising energy and logistics costs. The energy-costs-aware flexible job-shop scheduling problem (EFJSP) which arises is described mathematically, and a memetic algorithm (MA) is presented as a solution. In the MA, the evolutionary process is supplemented with a local search. Furthermore, repair procedures are used in order to rectify any infeasible solutions that have arisen in the evolutionary process. The potential for lowering the real arising costs of a production plan through consideration of energy consumption levels is highlighted.

Keywords: Energy costs, flexible job-shop scheduling, memetic algorithm, power peak.

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Authors: Chee Siong Teh, Chee Peng Lim

Abstract:

This paper proposes a novel architecture for developing decision support systems. Unlike conventional decision support systems, the proposed architecture endeavors to reveal the decision-making process such that humans' subjectivity can be incorporated into a computerized system and, at the same time, to preserve the capability of the computerized system in processing information objectively. A number of techniques used in developing the decision support system are elaborated to make the decisionmarking process transparent. These include procedures for high dimensional data visualization, pattern classification, prediction, and evolutionary computational search. An artificial data set is first employed to compare the proposed approach with other methods. A simulated handwritten data set and a real data set on liver disease diagnosis are then employed to evaluate the efficacy of the proposed approach. The results are analyzed and discussed. The potentials of the proposed architecture as a useful decision support system are demonstrated.

Keywords: Interactive evolutionary computation, multivariate data projection, pattern classification, topographic map.

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Authors: Raja Muhammad Asif Zahoor, Junaid Ali Khan, I. M. Qureshi

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In this article an evolutionary technique has been used for the solution of nonlinear Riccati differential equations of fractional order. In this method, genetic algorithm is used as a tool for the competent global search method hybridized with active-set algorithm for efficient local search. The proposed method has been successfully applied to solve the different forms of Riccati differential equations. The strength of proposed method has in its equal applicability for the integer order case, as well as, fractional order case. Comparison of the method has been made with standard numerical techniques as well as the analytic solutions. It is found that the designed method can provide the solution to the equation with better accuracy than its counterpart deterministic approaches. Another advantage of the given approach is to provide results on entire finite continuous domain unlike other numerical methods which provide solutions only on discrete grid of points.

Keywords: Riccati Equation, Non linear ODE, Fractional differential equation, Genetic algorithm.

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Authors: Daniel Rivero, Julián Dorado, Juan R. Rabuñal, Alejandro Pazos, Javier Pereira

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The development of Artificial Neural Networks (ANNs) is usually a slow process in which the human expert has to test several architectures until he finds the one that achieves best results to solve a certain problem. This work presents a new technique that uses Genetic Programming (GP) for automatically generating ANNs. To do this, the GP algorithm had to be changed in order to work with graph structures, so ANNs can be developed. This technique also allows the obtaining of simplified networks that solve the problem with a small group of neurons. In order to measure the performance of the system and to compare the results with other ANN development methods by means of Evolutionary Computation (EC) techniques, several tests were performed with problems based on some of the most used test databases. The results of those comparisons show that the system achieves good results comparable with the already existing techniques and, in most of the cases, they worked better than those techniques.

Keywords: Artificial Neural Networks, Evolutionary Computation, Genetic Programming.

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Authors: Adesoji T. Jaiyeola, Josiah Adeyemo

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This paper presents an extensive review of literature relevant to the modelling techniques adopted in sediment yield and hydrological modelling. Several studies relating to sediment yield are discussed. Many research areas of sedimentation in rivers, runoff and reservoirs are presented. Different types of hydrological models, different methods employed in selecting appropriate models for different case studies are analysed. Applications of evolutionary algorithms and artificial intelligence techniques are discussed and compared especially in water resources management and modelling. This review concentrates on Genetic Programming (GP) and fully discusses its theories and applications. The successful applications of GP as a soft computing technique were reviewed in sediment modelling. Some fundamental issues such as benchmark, generalization ability, bloat, over-fitting and other open issues relating to the working principles of GP are highlighted. This paper concludes with the identification of some research gaps in hydrological modelling and sediment yield.

Keywords: Artificial intelligence, evolutionary algorithm, genetic programming, sediment yield.

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Authors: Nazar Zaki, Safaai Deris

Abstract:

The amount of the information being churned out by the field of biology has jumped manifold and now requires the extensive use of computer techniques for the management of this information. The predominance of biological information such as protein sequence similarity in the biological information sea is key information for detecting protein evolutionary relationship. Protein sequence similarity typically implies homology, which in turn may imply structural and functional similarities. In this work, we propose, a learning method for detecting remote protein homology. The proposed method uses a transformation that converts protein sequence into fixed-dimensional representative feature vectors. Each feature vector records the sensitivity of a protein sequence to a set of amino acids substrings generated from the protein sequences of interest. These features are then used in conjunction with support vector machines for the detection of the protein remote homology. The proposed method is tested and evaluated on two different benchmark protein datasets and it-s able to deliver improvements over most of the existing homology detection methods.

Keywords: Protein homology detection; support vectormachine; string kernel.

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Authors: Norziana Aminudin, Titik Khawa Abdul Rahman, Ismail Musirin

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One of the factors to maintain system survivability is the adequate reactive power support to the system. Lack of reactive power support may cause undesirable voltage decay leading to total system instability. Thus, appropriate reactive power support scheme should be arranged in order to maintain system stability. The strength of a system capacity is normally denoted as system loadability. This paper presents the enhancement of system loadability through optimal reactive power planning technique using a newly developed optimization technique, termed as Multiagent Immune Evolutionary Programming (MAIEP). The concept of MAIEP is developed based on the combination of Multiagent System (MAS), Artificial Immune System (AIS) and Evolutionary Programming (EP). In realizing the effectiveness of the proposed technique, validation is conducted on the IEEE-26-Bus Reliability Test System. The results obtained from pre-optimization and post-optimization process were compared which eventually revealed the merit of MAIEP.

Keywords: Load margin, MAIEP, Maximum loading point, ORPP.

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Authors: Shun-Chang Chang

Abstract:

In this paper, different nonlinear dynamics analysis techniques are employed to unveil the rich nonlinear phenomena of the electromagnetic system. In particular, bifurcation diagrams, time responses, phase portraits, Poincare maps, power spectrum analysis, and the construction of basins of attraction are all powerful and effective tools for nonlinear dynamics problems. We also employ the method of Lyapunov exponents to show the occurrence of chaotic motion and to verify those numerical simulation results. Finally, two cases of a chaotic electromagnetic system being effectively controlled by a reference signal or being synchronized to another nonlinear electromagnetic system are presented.

Keywords: bifurcation, Poincare map, Lyapunov exponent, chaotic motion.

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Authors: Etsuo Morishita

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This paper presents the project and experiment-based fluid dynamics education in Meisei University, a private institution in Tokyo, Japan. We pay attention not only to the basic engineering courses but also to the practical aspect of engineering experience. So, we prepare courses called the Projects from I to VI. The Projects I and II are designed for the first year, III and IV are designated for the second year, V and VI are prepared for the third year, respectively. Each supervisor is responsible for two of these projects every year. When students take the Project V and VI at the third year, we automatically assume that these students will join the lab of the project for the graduation thesis. We would like to show our experience in the Project I in the summer term, 2016. In this project, we introduce a traction flight vehicle called Cat Flyer. This is a kind of a kite towed by a car for example. This is very similar to parasailing, but flight is possible even on the roads. Experiments in mechanical engineering education are also very important, and we would like to explain our course on centrifugal pump, venture, and orifice. Although these are described in detail in the text books of fluid dynamics, it is still crucial to have practical experiments as a student.

Keywords: Aerodynamics, experiment, fluid dynamics, project.

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Authors: Hasimah Sapiri, Anton Abdulbasah Kamil, Razman Mat Tahar, Hanafi Tumin

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Salary risk and demographic risk have been identified as main risks in analyzing pension expenditure particularly in Defined Benefit pension plan. Therefore, public pension plan in Malaysia is studied to analyze pension expenditure due to salary and demographic risk. Through the literature review and interview session with several officers in public sector, factors affecting pension expenditure are determined. Then, the inter-relationships between these factors are analyzed through causal loop diagram. The System Dynamics model is later developed using iThink software to show how demographic and salary changes affect the pension expenditure. Then, by using actual data, the impact of different policy scenarios on pension expenditure is analyzed. It is shown that dynamics simulation model of pension expenditure is useful to evaluate the impact of changes and policy decisions on risk particularly involving demographic and salary risk.

Keywords: Demographic and Salary risk, Pension Expenditure, Public Policy, System Dynamics.

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Authors: B. Kiyani, R. H. Amiri, S. H. Hosseini, A. Bourouni, A. Karimi

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Nowadays, offshore's complicated facilities need their own communications requirements. Nevertheless, developing and real-world applications of new communications technology are faced with tremendous problems for new technology users, developers and implementers. Traditional systems engineering cannot be capable to develop a new technology effectively because it does not consider the dynamics of the process. This paper focuses on the design of a holistic model that represents the dynamics of new communication technology development within offshore industry. The model shows the behavior of technology development efforts. Furthermore, implementing this model, results in new and useful insights about the policy option analysis for developing a new communications technology in offshore industry.

Keywords: Technology development, Offshore industry, Systemdynamics, Voice Over IP.

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Authors: Randhir Singh Baghel, Joydip Dhar, Renu Jain

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In this paper, for the understanding of the phytoplankton dynamics in marine ecosystem, a susceptible and an infected class of phytoplankton population is considered in spatiotemporal domain. Here, the susceptible phytoplankton is growing logistically and the growth of infected phytoplankton is due to the instantaneous Holling type-II infection response function. The dynamics are studied in terms of the local and global stabilities for the system and further explore the possibility of Hopf -bifurcation, taking the half saturation period as (i.e., ) the bifurcation parameter in temporal domain. It is also observe that the reaction diffusion system exhibits spatiotemporal chaos and pattern formation in phytoplankton dynamics, which is particularly important role play for the spatially extended phytoplankton system. Also the effect of the diffusion coefficient on the spatial system for both one and two dimensional case is obtained. Furthermore, we explore the higher-order stability analysis of the spatial phytoplankton system for both linear and no-linear system. Finally, few numerical simulations are carried out for pattern formation.

Keywords: Phytoplankton dynamics, Reaction-diffusion system, Local stability, Hopf-bifurcation, Global stability, Chaos, Pattern Formation, Higher-order stability analysis.

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Authors: R. Mohan, V. Jadhav, A. Ahmed, J. Rivas, A. Kelkar

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Cementitious materials are an excellent example of a composite material with complex hierarchical features and random features that range from nanometer (nm) to millimeter (mm) scale. Multi-scale modeling of complex material systems requires starting from fundamental building blocks to capture the scale relevant features through associated computational models. In this paper, molecular dynamics (MD) modeling is employed to predict the effect of plasticizer additive on the mechanical properties of key hydrated cement constituent calcium-silicate-hydrate (CSH) at the molecular, nanometer scale level. Due to complexity, still unknown molecular configuration of CSH, a representative configuration widely accepted in the field of mineral Jennite is employed. The effectiveness of the Molecular Dynamics modeling to understand the predictive influence of material chemistry changes based on molecular / nanoscale models is demonstrated.

Keywords: Cement composite, Mechanical Properties, Molecular Dynamics, Plasticizer additives.

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