Search results for: molecular dynamics method

Authors: Cândida M. Pereira, Amílcar L. Ramalho, Jorge A. Ambrósio

Abstract:

In the numerical solution of the forward dynamics of a multibody system, the positions and velocities of the bodies in the system are obtained first. With the information of the system state variables at each time step, the internal and external forces acting on the system are obtained by appropriate contact force models if the continuous contact method is used instead of a discrete contact method. The local deformation of the bodies in contact, represented by penetration, is used to compute the contact force. The ability and suitability with current cylindrical contact force models to describe the contact between bodies with cylindrical geometries with particular focus on internal contacting geometries involving low clearances and high loads simultaneously is discussed in this paper. A comparative assessment of the performance of each model under analysis for different contact conditions, in particular for very different penetration and clearance values, is presented. It is demonstrated that some models represent a rough approximation to describe the conformal contact between cylindrical geometries because contact forces are underestimated.

Keywords: Clearance joints, Contact mechanics, Contact dynamics, Internal cylindrical contact, Multibody dynamics.

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Authors: Prakash Persad, Kelvin Loutan, Jr., Trichelle Seepersad

Abstract:

The Finite Element Method is commonly used in the analysis of flexible manipulators to predict elastic displacements and develop joint control schemes for reducing positioning error. In order to preserve simplicity, regular geometries, ideal joints and connections are assumed. This paper presents the dynamic FE analysis of a 4- degrees of freedom open chain manipulator, intended for striking a curved 3D surface percussion musical instrument. This was done utilizing the new MultiBody Dynamics Module in COMSOL, capable of modeling the elastic behavior of a body undergoing rigid body type motion.

Keywords: Dynamic modeling, Entertainment robots, Finite element method, Flexible robot manipulators, Multibody dynamics, Musical robots.

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Authors: Hosein Falahaty, Hitoshi Gotoh, Abbas Khayyer

Abstract:

Performance of a Hamiltonian based particle method in simulation of nonlinear structural dynamics is subjected to investigation in terms of stability and accuracy. The governing equation of motion is derived based on Hamilton's principle of least action, while the deformation gradient is obtained according to Weighted Least Square method. The hyper-elasticity models of Saint Venant-Kirchhoff and a compressible version similar to Mooney- Rivlin are engaged for the calculation of second Piola-Kirchhoff stress tensor, respectively. Stability along with accuracy of numerical model is verified by reproducing critical stress fields in static and dynamic responses. As the results, although performance of Hamiltonian based model is evaluated as being acceptable in dealing with intense extensional stress fields, however kinds of instabilities reveal in the case of violent collision which can be most likely attributed to zero energy singular modes.

Keywords: Hamilton's principle of least action, particle based method, hyper-elasticity, analysis of stability.

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Authors: S. Kulsri, M. Jaroensutasinee, K. Jaroensutasinee

Abstract:

We developed a method based on quasi-molecular modelling to simulate the fall of water drops on horizontally smooth and rough surfaces. Each quasi-molecule was a group of particles that interacted in a fashion entirely analogous to classical Newtonian molecular interactions. When a falling water droplet was simulated at low impact velocity on both smooth and rough surfaces, the droplets moved periodically (i.e. the droplets moved up and down for a certain period, finally they stopped moving and reached a steady state), spreading and recoiling without splash or break-up. Spreading rates of falling water droplets increased rapidly as time increased until the spreading rate reached its steady state at time t ~ 0.25 s for rough surface and t ~ 0.40 s for smooth surface. The droplet height above both surfaces decreased as time increased, remained constant after the droplet diameter attained a maximum value and reached its steady state at time t ~ 0.4 s. However, rough surface had higher spreading rates of falling water droplets and lower height on the surface than smooth one.

Keywords: Quasi-molecular modelling, particle modelling, molecular aggregate approach.

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Authors: J. Mirzaei, H. Kazemi Kargar

Abstract:

This paper presents a new approach for setting frequency relays based on the dynamic of power system. A simplified model of the power system based on the load-frequency control loop will be developed to be used instead of the complete model of the power system. The effects of the equipments and their responses on the frequency variations of the power plant will be investigated and then a method for adaptive settings of frequency relays will be explained. The proposed method will be investigated by analyzing a simplified model of a power plant by MATLAB software.

Keywords: Adaptive Settings, Frequency Relay (FR), PowerSystem Dynamics, SFR model.

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Authors: Homa Torabizadeh

Abstract:

This study proposes a basic molecular formula for all proteins. A total of 10,739 proteins belonging to 9 different protein groups classified on the basis of their functions were selected randomly. They included enzymes, storage proteins, hormones, signalling proteins, structural proteins, transport proteins, immunoglobulins or antibodies, motor proteins and receptor proteins. After obtaining the protein molecular formula using the ProtParam tool, the H/C, N/C, O/C, and S/C ratios were determined for each randomly selected sample. In this case, H, N, O, and S coefficients were specified per carbon atom. Surprisingly, the results demonstrated that H, N, O, and S coefficients for all 10,739 proteins are similar and highly correlated. This study demonstrates that despite differences in the structure and function, all known proteins have a similar basic molecular formula CnH1.58 ± 0.015nN0.28 ± 0.005nO0.30 ± 0.007nS0.01 ± 0.002n. The total correlation between all coefficients was found to be 0.9999.

Keywords: Protein molecular formula, Basic unit formula, Protparam tool.

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Authors: Vicente F. P. Aleixo, Augusto C. F. Saraiva, Jordan Del Nero

Abstract:

The production of devices in nanoscale with specific molecular rectifying function is one of the most significant goals in state-of-art technology. In this work we show by ab initio quantum mechanics calculations coupled with non-equilibrium Green function, the design of an organic two-terminal device. These molecular structures have molecular source and drain with several bridge length (from five up to 11 double bonds). Our results are consistent with significant features as a molecular rectifier and can be raised up as: (a) it can be used as bi-directional symmetrical rectifier; (b) two devices integrated in one (FET with one operational region, and Thyristor thiristor); (c) Inherent stability due small intrinsic capacitance under forward/reverse bias. We utilize a scheme for the transport mechanism based on previous properties of ¤Ç bonds type that can be successfully utilized to construct organic nanodevices.

Keywords: ab initio, Carotenoid, Charge Transfer, Nanodevice

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Authors: Mohammed Bilal, Noor Hyder

Abstract:

Agile methodology is a popular project management methodology and is widely used in many engineering projects. In the recent years agile methodology is successful in countering the inherent problems seen in traditional methodology. The application of the Agile methodology in the computational fluid dynamic project had improved the project delivery performance. Computational Fluid Dynamics (CFD) is the method to solve and analyze the fluid flow problems by the application of the numerical analysis. In this paper, study is conducted using agile methodology and results are compared with waterfall methodology. The result shows that the agile methodology is improves the final delivery of the project.

Keywords: Agile methodology, traditional methodology, engineering management, engineering technology, Computational Fluid Dynamics, project management.

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Authors: Ni Ni Soe , Masahiro Nakagawa

Abstract:

Functional near infrared spectroscopy (fNIRS) is a practical non-invasive optical technique to detect characteristic of hemoglobin density dynamics response during functional activation of the cerebral cortex. In this paper, fNIRS measurements were made in the area of motor cortex from C4 position according to international 10-20 system. Three subjects, aged 23 - 30 years, were participated in the experiment. The aim of this paper was to evaluate the effects of different motor activation tasks of the hemoglobin density dynamics of fNIRS signal. The chaotic concept based on deterministic dynamics is an important feature in biological signal analysis. This paper employs the chaotic properties which is a novel method of nonlinear analysis, to analyze and to quantify the chaotic property in the time series of the hemoglobin dynamics of the various motor imagery tasks of fNIRS signal. Usually, hemoglobin density in the human brain cortex is found to change slowly in time. An inevitable noise caused by various factors is to be included in a signal. So, principle component analysis method (PCA) is utilized to remove high frequency component. The phase pace is reconstructed and evaluated the Lyapunov spectrum, and Lyapunov dimensions. From the experimental results, it can be conclude that the signals measured by fNIRS are chaotic.

Keywords: Chaos, hemoglobin, Lyapunov spectrum, motorimagery, near infrared spectroscopy (NIRS), principal componentanalysis (PCA).

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Authors: Kejun Zhuang, Hailong Zhu

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In this paper, stability and Hopf bifurcation analysis of a novel hyperchaotic system are investigated. Four feedback control strategies, the linear feedback control method, enhancing feedback control method, speed feedback control method and delayed feedback control method, are used to control the hyperchaotic attractor to unstable equilibrium. Moreover numerical simulations are given to verify the theoretical results.

Keywords: Feedback control, Hopf bifurcation, hyperchaotic system, stability.

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Authors: Salem El-tohami Ashoor

Abstract:

Here, we have shown the reaction of [Cr(ArN(CH2)3NAr)2Cl2] (1) where (Ar = 2,6-Pri 2C6H3) and in presence of NaCp (2) (Cp= C5H5 = cyclopentadien), with a center coordination η5 interaction between Cp as co-ligand and chromium metal center, for optimization we used density functional theory (DFT), under methods, explicitly including electrons correlations, for the final calculations as MB3LYP (Becke) (Lee–Yang–Parr) level of theory we used to obtain more exact results. This complex was calculated as electronic energy for molecular system, because the calculation accounting all electrons correlations interactions. The optimised of [Cr(ArN(CH2)3NAr)2(η5-Cp)] (Ar = 2,6-Pri2C6H3 and Cp = C5H5) was found to be thermally stable. By using Dewar-Chatt-Duncanson model, as a basis of the molecular orbital (MO) analysis and showed the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO.

Keywords: Chromium (III) cyclopentadienyl complexes, DFT, MO, HOMO, LUMO.

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Authors: Harish Kumar, Hussein Yahia, Oriol Pont, Michel Haissaguerre, Nicolas Derval, Meleze Hocini

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The analysis to detect arrhythmias and life-threatening conditions are highly essential in today world and this analysis can be accomplished by advanced non-linear processing methods for accurate analysis of the complex signals of heartbeat dynamics. In this perspective, recent developments in the field of multiscale information content have lead to the Microcanonical Multiscale Formalism (MMF). We show that such framework provides several signal analysis techniques that are especially adapted to the study of heartbeat dynamics. In this paper, we just show first hand results of whether the considered heartbeat dynamics signals have the multiscale properties by computing local preticability exponents (LPEs) and the Unpredictable Points Manifold (UPM), and thereby computing the singularity spectrum.

Keywords: Microcanonical Multiscale Formalism (MMF), UnpredictablePoints Manifold (UPM), Heartbeat Dynamics.

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Authors: Hidetoshi Nonaka, Masahito Kurihara

Abstract:

In this paper, an authentication system using keystroke dynamics is presented. We introduced pressure sensing for the improvement of the accuracy of measurement and durability against intrusion using key-logger, and so on, however additional instrument is needed. As the result, it has been found that the pressure sensing is also effective for estimation of real moment of keystroke.

Keywords: Biometric authentication, Keystroke dynamics, Pressure sensing, Time-frequency analysis.

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Authors: Divya Rajavathsavai, Akhilesh Khapre, Basudeb Munshi

Abstract:

The computational fluid dynamics (CFD) study of stirred tank with the air-water interface are carried out in the presence of different types of the impeller and with or without baffles. A multiple reference frame (MRF) approach with the volume of fluid (VOF) method is used to capture the air-water interface. The RANS (Reynolds Averaged Navier-Stokes) equations with k-ε turbulence model are solved to predict the flow behavior of water and air phase which are treated as a different phases. The predicted results have shown that the VOF method is able to capture the interface in the unbaffled tank. While, the VOF method is showing an unfeasible results in the baffled tank with high rotational impeller speed. For continuous stirred tank, the air-water interface is disturbed by the inflow and the level of water is also increased with time.

Keywords: Computational Fluid Dynamics, stirred tank, airwater interface, multiple reference frame, volume of fluid, Reynolds Averaged Navier-Stokes equations.

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Authors: Gláucya C. Boechat, Jeneffer C. Ferreira, Edson C. B. Carvalho

Abstract:

This paper presents a boarding on biometric authentication through the Keystrokes Dynamics that it intends to identify a person from its habitual rhythm to type in conventional keyboard. Seven done experiments: verifying amount of prototypes, threshold, features and the variation of the choice of the times of the features vector. The results show that the use of the Keystroke Dynamics is simple and efficient for personal authentication, getting optimum resulted using 90% of the features with 4.44% FRR and 0% FAR.

Keywords: Biometrics techniques, Keystroke Dynamics, patternrecognition.

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Authors: D. He, Y. Pang, G. Lodewijks

Abstract:

Belt conveyors play an important role in continuous dry bulk material transport, especially at the mining industry. Speed control is expected to reduce the energy consumption of belt conveyors. Transient operation is the operation of increasing or decreasing conveyor speed for speed control. According to literature review, current research rarely takes the conveyor dynamics in transient operation into account. However, in belt conveyor speed control, the conveyor dynamic behaviors are significantly important since the poor dynamics might result in risks. In this paper, the potential risks in transient operation will be analyzed. An existing finite element model will be applied to build a conveyor model, and simulations will be carried out to analyze the conveyor dynamics. In order to realize the soft speed regulation, Harrison’s sinusoid acceleration profile will be applied, and Lodewijks estimator will be built to approximate the required acceleration time. A long inclined belt conveyor will be studied with two major simulations. The conveyor dynamics will be given.

Keywords: Belt conveyor, speed control, transient operation, dynamics

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Authors: Marco Kennemann, Steffen C. Eickemeyer, Peter Nyhuis

Abstract:

An increasingly dynamic and complex environment poses huge challenges to production enterprises, especially with regards to logistics. The Logistic Operating Curve Theory, developed at the Institute of Production Systems and Logistics (IFA) of the Leibniz University of Hanover, is a recognized approach to describing logistic interactions, nevertheless, it reaches its limits when it comes to the dynamic aspects. In order to facilitate a timely and optimal Logistic Positioning a method is developed for quickly and reliably identifying dynamic processing states.

Keywords: Dynamics, Logistic Operating Curves, Production Logistics, Production Planning and Control

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Authors: Haijie Li, Xuping Zhang

Abstract:

This paper presents a computationally efficient method for the modeling of robot manipulators with flexible links and joints. This approach combines the Discrete Time Transfer Matrix Method with the Finite Segment Method, in which the flexible links are discretized by a number of rigid segments connected by torsion springs; and the flexibility of joints are modeled by torsion springs. The proposed method avoids the global dynamics and has the advantage of modeling non-uniform manipulators. Experiments and simulations of a single-link flexible manipulator are conducted for verifying the proposed methodologies. The simulations of a three-link robot arm with links and joints flexibility are also performed.

Keywords: Flexible manipulator, transfer matrix method, linearization, finite segment method.

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Authors: Yanan Yang, Zhigang Wang, Xiang Chen

Abstract:

This paper presents the use of Legendre pseudospectral method for the optimization of finite-thrust orbital transfer for spacecrafts. In order to get an accurate solution, the System-s dynamics equations were normalized through a dimensionless method. The Legendre pseudospectral method is based on interpolating functions on Legendre-Gauss-Lobatto (LGL) quadrature nodes. This is used to transform the optimal control problem into a constrained parameter optimization problem. The developed novel optimization algorithm can be used to solve similar optimization problems of spacecraft finite-thrust orbital transfer. The results of a numerical simulation verified the validity of the proposed optimization method. The simulation results reveal that pseudospectral optimization method is a promising method for real-time trajectory optimization and provides good accuracy and fast convergence.

Keywords: Finite-thrust, Orbital transfer, Legendre pseudospectral method

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Authors: Dangjun Zhao, Yongji Wang, Lei Liu

Abstract:

Based on general proportional integral (GPI) observers and sliding mode control technique, a robust control method is proposed for the master-slave synchronization of chaotic systems in the presence of parameter uncertainty and with partially measurable output signal. By using GPI observer, the master dynamics are reconstructed by the observations from a measurable output under the differential algebraic framework. Driven by the signals provided by GPI observer, a sliding mode control technique is used for the tracking control and synchronization of the master-slave dynamics. The convincing numerical results reveal the proposed method is effective, and successfully accommodate the system uncertainties, disturbances, and noisy corruptions.

Keywords: GPI observer, sliding mode control, master-slave synchronization, chaotic systems.

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Authors: Kamran Turkoglu, Ugur Ozdemir, Melike Nikbay, Elbrous M. Jafarov

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In this paper, an automatic control system design based on Integral Squared Error (ISE) parameter optimization technique has been implemented on longitudinal flight dynamics of an UAV. It has been aimed to minimize the error function between the reference signal and the output of the plant. In the following parts, objective function has been defined with respect to error dynamics. An unconstrained optimization problem has been solved analytically by using necessary and sufficient conditions of optimality, optimum PID parameters have been obtained and implemented in control system dynamics.

Keywords: Optimum Design, KKT Conditions, UAV, Longitudinal Flight Dynamics, ISE Parameter Optimization.

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Authors: Vladislav N. Dumachev, Vladimir A. Rodin

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By utilizing the system of the recurrence equations, containing two parameters, the dynamics of two antagonistically interconnected populations is studied. The following areas of the system behavior are detected: the area of the stable solutions, the area of cyclic solutions occurrence, the area of the accidental change of trajectories of solutions, and the area of chaos and fractal phenomena. The new two-dimensional diagram of the dynamics of the solutions change (the fractal cabbage) has been obtained. In the cross-section of this diagram for one of the equations the well-known Feigenbaum tree of doubling has been noted.Keywordsbifurcation, chaos, dynamics of populations, fractals

Keywords: bifurcation, chaos, dynamics of populations, fractals

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Authors: K. Pandey

Abstract:

The present study is a functional analysis of the relationship between castes which indicates the dynamics of the caste structure in the rural setting. The researcher has tried to show both the cooperation and competition on important ceremonial and social occasions. The real India exists in the villages, so we need to know about their solidarity and also what the village life is and has been shaping into. We need to emphasize a microcosmic study of Indian rural life. Furthermore, caste integration is an acute problem country faces today. To resolve this we are required to know the dynamics of behavior of the people of different castes and for the study of the caste dynamics a study of caste relations are needed. The present study is an attempt in this direction.

Keywords: Hierarchial groups, jajmani system, functional dependence, commensalities.

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Authors: Vladimir K. Mukhomorov

Abstract:

Within the framework of a method of the information theory it is offered statistics and probabilistic model for definition of cause-and-effect relations in the coupled multicomponent subsystems. The quantitative parameter which is defined through conditional and unconditional entropy functions is introduced. The method is applied to the analysis of the experimental data on dynamics of change of the chemical elements composition of plants organs (roots, reproductive organs, leafs and stems). Experiment is directed on studying of temporal processes of primary soil formation and their connection with redistribution dynamics of chemical elements in plant organs. This statistics and probabilistic model allows also quantitatively and unambiguously to specify the directions of the information streams on plant organs.

Keywords: Chemical elements, entropy function, information, plants.

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Authors: G. Papageorgiou, A. Hadjis

Abstract:

This paper examines the problem of strategic management in highly turbulent dynamic business environmental conditions. As shown the high complexity of the problem can be managed with the use of System Dynamics Models and Computer Simulation in obtaining insights, and thorough understanding of the interdependencies between the organizational structure and the business environmental elements, so that effective product –market strategies can be designed. Simulation reveals the underlying forces that hold together the structure of an organizational system in relation to its environment. Such knowledge will contribute to the avoidance of fundamental planning errors and enable appropriate proactive well focused action.

Keywords: Strategic Management, System Dynamics, Modelingand Simulation, Strategic Planning, Organizational Dynamics

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Authors: Mahdi Asghari

Abstract:

The cavitation phenomenon is the formation and production of micro-bubbles and eventually the bursting of the micro-bubbles inside the liquid fluid, which results in localized high pressure and temperature, causing physical and chemical fluid changes. This pressure and temperature are predicted to be 2000 atmospheres and 5000 °C, respectively. As a result of small bubbles bursting from this process, temperature and pressure increase momentarily and locally, so that the intensity and magnitude of these temperatures and pressures provide the energy needed to break the molecular bonds of heavy compounds such as fuel oil. In this paper, we study the theory of cavitation and the methods of cavitation production by acoustic and hydrodynamic methods and the necessary mechanical equipment and reactors for industrial application of the hydrodynamic cavitation method to break down the molecular bonds of the fuel oil and convert it into useful and economical products.

Keywords: Cavitation, hydrodynamic cavitation, cavitation reactor, fuel oil.

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Authors: J. H. Park, T. H. Lee, S. M. Lee, H. Y. Jung

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In this paper, a generalized synchronization scheme, which is called function synchronization, for chaotic systems is studied. Based on Lyapunov method and active control method, we design the synchronization controller for the system such that the error dynamics between master and slave chaotic systems is asymptotically stable. For verification of our theory, computer and circuit simulations for a specific chaotic system is conducted.

Keywords: Chaotic systems, synchronization, Lyapunov method, simulation.

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Authors: Troy L. Story

Abstract:

Mathematical models of dynamics employing exterior calculus are mathematical representations of the same unifying principle; namely, the description of a dynamic system with a characteristic differential one-form on an odd-dimensional differentiable manifold leads, by analysis with exterior calculus, to a set of differential equations and a characteristic tangent vector (vortex vector) which define transformations of the system. Using this principle, a mathematical model for economic growth is constructed by proposing a characteristic differential one-form for economic growth dynamics (analogous to the action in Hamiltonian dynamics), then generating a pair of characteristic differential equations and solving these equations for the rate of economic growth as a function of labor and capital. By contracting the characteristic differential one-form with the vortex vector, the Lagrangian for economic growth dynamics is obtained.

Keywords: Differential geometry, exterior calculus, Hamiltonian geometry, mathematical economics.

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Authors: Wu Di, Yeo Khoon Seng, Lim Tee Tai

Abstract:

The typical insects employ a flapping-wing mode of flight. The numerical simulations on free flight of a model fruit fly (Re=143) including hovering and are presented in this paper. Unsteady aerodynamics around a flapping insect is studied by solving the three-dimensional Newtonian dynamics of the flyer coupled with Navier-Stokes equations. A hybrid-grid scheme (Generalized Finite Difference Method) that combines great geometry flexibility and accuracy of moving boundary definition is employed for obtaining flow dynamics. The results show good points of agreement and consistency with the outcomes and analyses of other researchers, which validate the computational model and demonstrate the feasibility of this computational approach on analyzing fluid phenomena in insect flight. The present modeling approach also offers a promising route of investigation that could complement as well as overcome some of the limitations of physical experiments in the study of free flight aerodynamics of insects. The results are potentially useful for the design of biomimetic flapping-wing flyers.

Keywords: Free hovering flight, flapping wings, fruit fly, insect aerodynamics, leading edge vortex (LEV), computational fluid dynamics (CFD), Navier-Stokes equations (N-S), fluid structure interaction (FSI), generalized finite-difference method (GFD).

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Authors: Mohammad A. Bani-Khaled

Abstract:

In this work we use the Discrete Proper Orthogonal Decomposition transform to characterize the properties of coupled dynamics in thin-walled beams by exploiting numerical simulations obtained from finite element simulations. The outcomes of the will improve our understanding of the linear and nonlinear coupled behavior of thin-walled beams structures. Thin-walled beams have widespread usage in modern engineering application in both large scale structures (aeronautical structures), as well as in nano-structures (nano-tubes). Therefore, detailed knowledge in regard to the properties of coupled vibrations and buckling in these structures are of great interest in the research community. Due to the geometric complexity in the overall structure and in particular in the cross-sections it is necessary to involve computational mechanics to numerically simulate the dynamics. In using numerical computational techniques, it is not necessary to over simplify a model in order to solve the equations of motions. Computational dynamics methods produce databases of controlled resolution in time and space. These numerical databases contain information on the properties of the coupled dynamics. In order to extract the system dynamic properties and strength of coupling among the various fields of the motion, processing techniques are required. Time- Proper Orthogonal Decomposition transform is a powerful tool for processing databases for the dynamics. It will be used to study the coupled dynamics of thin-walled basic structures. These structures are ideal to form a basis for a systematic study of coupled dynamics in structures of complex geometry.

Keywords: Coupled dynamics, geometric complexity, Proper Orthogonal Decomposition (POD), thin walled beams.

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