Search results for: dynamical analysis

Authors: Vandana N. Purav

Abstract:

The Dynamical systems concept is a mathematical formalization for any fixed rule that describes the time dependence of a points position in its ambient space. e.g. pendulum of a clock, the number of fish each spring in a lake, the number of rabbits spring in an enclosure, etc. The Dynamical system theory used to describe the complex nature that is dynamical systems with differential equations called continuous dynamical system or dynamical system with difference equations called discrete dynamical system. The concept of dynamical system has its origin in Newtonian mechanics.

Keywords: dynamical systems, Fibonacci numbers, Newtonian mechanics, discrete dynamical system

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Authors: Sergey Kuznetsov, Yuri Urman

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We present an approach to investigate non-linear dynamical effects occurring in the noncontact superconducting and diamagnetic suspensions, when levitated body has finite size. This approach is based on the calculation of interaction energy between spherical finite size superconducting or diamagnetic body with external magnetic field. Effects of small deviations from spherical shape may be also taken into account by introducing small corrections to the energy. This model allows investigating dynamical effects important for practical applications, such as nonlinear resonances, change of vibration plane, coupling of rotational and translational motions etc. We also show how the geometry of suspension affects various dynamical effects and how an inverse problem may be formulated to enforce or diminish various dynamical effects.

Keywords: levitation, non-linear dynamics, superconducting, diamagnetic stability

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Authors: Eugene Stepanov, Arkadi Ponossov

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Ordinary differential equations with switching nonlinearities constitute a very useful tool in many applications. The solutions of such equations can usually be calculated analytically if they cross the discontinuities transversally. Otherwise, one has trajectories that slides along the discontinuity, and the calculations become less straightforward in this case. For instance, one of the problems one faces is non-uniqueness of the sliding modes. In the presentation, it is proposed to apply the theory of hybrid dynamical systems to calculate the solutions that are ‘hidden’ in the discontinuities. Roughly, one equips the underlying switched system with an explicitly designed discrete dynamical system (‘automaton’), which governs the dynamics of the switched system. This construction ‘splits’ the dynamics, which, as it is shown in the presentation, gives uniqueness of the resulting hybrid trajectories and at the same time provides explicit formulae for them. Projecting the hybrid trajectories back onto the original continuous system explains non-uniqueness of its trajectories. The automaton is designed with the help of the attractors of the specially constructed adjoint dynamical system. Several examples are provided in the presentation, which supports the efficiency of the suggested scheme. The method can be of interest in control theory, gene regulatory networks, neural field models and other fields, where switched dynamics is a part of the analysis.

Keywords: hybrid dynamical systems, singular perturbation analysis, sliding modes, switched dynamics

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Authors: Fahrudin Nugroho, Halim Hamadi, Yusril Yusuf, Pekik Nurwantoro, Ari Setiawan, Yoshiki Hidaka

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We investigate the Nikolaevskiy equation numerically using exponential time differencing method and pseudo-spectral method. This equation develops a long-wavelength modulation that behaves as a Nambu–Goldstone mode, and short-wavelength instability and exhibit turbulence. Using the autocorrelation analysis, the statistical properties of the turbulence governed by the equation are investigated. The autocorrelation then has been fitted with The Kohlrausch– Williams–Watts (KWW) expression. By varying the control parameter, we show a transition from compressed to stretched exponential for the auto-correlation function of Nikolaevskiy turbulence. The compressed exponential is an indicator of the existence of dynamical heterogeneity while the stretched indicates aging process. Thereby, we revealed the existence of dynamical heterogeneity and aging in the turbulence governed by Nikolaevskiy equation.

Keywords: compressed exponential, dynamical heterogeneity, Nikolaevskiy equation, stretched exponential, turbulence

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Authors: Javad Khazaei, Rick Blum

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Distributed control is an efficient and flexible approach for coordination of multi-agent systems. One of the main challenges in designing a distributed controller is identifying the governing dynamics of the dynamical systems. Data-driven system identification is currently undergoing a revolution. With the availability of high-fidelity measurements and historical data, model-free identification of dynamical systems can facilitate the control design without tedious modeling of high-dimensional and/or nonlinear systems. This paper develops a distributed control design using consensus theory for linear and nonlinear dynamical systems using sparse identification of system dynamics. Compared with existing consensus designs that heavily rely on knowing the detailed system dynamics, the proposed model-free design can accurately capture the dynamics of the system with available measurements and input data and provide guaranteed performance in consensus and tracking problems. Heterogeneous damped oscillators are chosen as examples of dynamical system for validation purposes.

Keywords: consensus tracking, distributed control, model-free control, sparse identification of dynamical systems

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Authors: Mohd Salmi Md Noorani, Ghada Al-Mahbashi, Sakhinah Abu Bakar

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This paper investigates projective lag synchronization (PLS) behavior in drive response dynamical networks (DRDNs) model with identical nodes. A hybrid feedback control method is designed to achieve the PLS with mismatch and without mismatch terms. The stability of the error dynamics is proven theoretically using the Lyapunov stability theory. Finally, analytical results show that the states of the dynamical network with non-delayed coupling can be asymptotically synchronized onto a desired scaling factor under the designed controller. Moreover, the numerical simulations results demonstrate the validity of the proposed method.

Keywords: drive-response dynamical network, projective lag synchronization, hybrid feedback control, stability theory

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Authors: Graziano Chesi

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The topological entropy plays a key role in linear dynamical systems, allowing one to establish the existence of stabilizing feedback controllers for linear systems in the presence of communications constraints. This paper addresses the determination of a robust value of the topological entropy in nonlinear dynamical systems, specifically the largest value of the topological entropy over all linearized models in a region of interest of the state space. It is shown that a sufficient condition for establishing upper bounds of the sought robust value of the topological entropy can be given in terms of a semidefinite program (SDP), which belongs to the class of convex optimization problems.

Keywords: non-linear system, communication constraint, topological entropy

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Authors: Muhammad Fiaz

Abstract:

The article in hand is the study of complex features like Zero Hopf Bifurcation, Chaos and Synchronization of integer and fractional order version of a new 3D finance system. Trusted tools of averaging theory and active control method are utilized for investigation of Zero Hopf bifurcation and synchronization for both versions respectively. Inventiveness of the paper is to find the answer of a question that is it possible to find a chaotic system which can be synchronized with any other of the same dimension? Based on different examples we categorically develop a theory that if a couple of master and slave chaotic dynamical system is synchronized by selecting a suitable gain matrix with special conditions then the master system is synchronized with any chaotic dynamical system of the same dimension. With the help of this study we developed generalized theorems for synchronization of n-dimension dynamical systems for integer as well as fractional versions. it proposed that this investigation will contribute a lot to control dynamical systems and only a suitable gain matrix with special conditions is enough to synchronize the system under consideration with any other chaotic system of the same dimension. Chaotic properties of fractional version of the new finance system are also analyzed at fractional order q=0.87. Simulations results, where required, also provided for authenticity of analytical study.

Keywords: complex analysis, chaos, generalized synchronization, control dynamics, fractional order analysis

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Authors: Adedayo Oke Adelakun

Abstract:

The chaotic dynamics of periodically forced oscillators with smooth potential has been extensively investigated via theoretical, numerical and experimental simulations. With the advent of the study of chaotic dynamics by means of method of multiple time scale analysis, Melnikov theory, bifurcation diagram, Poincare's map, bifurcation diagrams and Lyapunov exponents, it has become necessary to seek for a better understanding of nonlinear oscillator with noisy term. In this paper, we examine the influence of noise on complex dynamical behaviour of periodically forced F6 - Duffing oscillator for specific choice of noisy parameters. The inclusion of noisy term improves the dynamical behaviour of the oscillator which may have wider application in secure communication than smooth potential.

Keywords: hierarchical structure, periodically forced oscillator, noisy parameters, dynamical behaviour, F6 - duffing oscillator

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Authors: Eugene Stepanov, Arcady Ponosov

Abstract:

To model gene regulatory networks one uses ordinary differential equations with switching nonlinearities, where the initial value problem is known to be well-posed if the trajectories cross the discontinuities transversally. Otherwise, the initial value problem is usually ill-posed, which lead to theoretical and numerical complications. In the presentation, it is proposed to apply the theory of hybrid dynamical systems, rather than switched ones, to regularize the problem. 'Hybridization' of the switched system means that one attaches a dynamic discrete component ('automaton'), which follows the trajectories of the original system and governs its dynamics at the points of ill-posedness of the initial value problem making it well-posed. The construction of the automaton is based on the classification of the attractors of the specially designed adjoint dynamical system. Several examples are provided in the presentation, which support the suggested analysis. The method can also be of interest in other applied fields, where differential equations contain switchings, e.g. in neural field models.

Keywords: hybrid dynamical systems, ill-posed problems, singular perturbation analysis, switching nonlinearities

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Authors: Lana Horvat Dmitrović

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The main purpose of this paper is to study the box dimension as fractal property of bifurcations of discrete dynamical systems in higher dimensions. The paper contains the fractal analysis of the orbits near the hyperbolic and non-hyperbolic fixed points in discrete dynamical systems. It is already known that in one-dimensional case the orbit near the hyperbolic fixed point has the box dimension equal to zero. On the other hand, the orbit near the non-hyperbolic fixed point has strictly positive box dimension which is connected to the non-degeneracy condition of certain bifurcation. One of the main results in this paper is the generalisation of results about box dimension near the hyperbolic and non-hyperbolic fixed points to higher dimensions. In the process of determining box dimension, the restriction of systems to stable, unstable and center manifolds, Lipschitz property of box dimension and the notion of projective box dimension are used. The analysis of the bifurcations in higher dimensions with one multiplier on the unit circle is done by using the normal forms on one-dimensional center manifolds. This specific change in box dimension of an orbit at the moment of bifurcation has already been explored for some bifurcations in one and two dimensions. It was shown that specific values of box dimension are connected to appropriate bifurcations such as fold, flip, cusp or Neimark-Sacker bifurcation. This paper further explores this connection of box dimension as fractal property to some specific bifurcations in higher dimensions, such as fold-flip and flip-Neimark-Sacker. Furthermore, the application of the results to the unit time map of continuous dynamical system near hyperbolic and non-hyperbolic singularities is presented. In that way, box dimensions which are specific for certain bifurcations of continuous systems can be obtained. The approach to bifurcation analysis by using the box dimension as specific fractal property of orbits can lead to better understanding of bifurcation phenomenon. It could also be useful in detecting the existence or nonexistence of bifurcations of discrete and continuous dynamical systems.

Keywords: bifurcation, box dimension, invariant manifold, orbit near fixed point

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Authors: Farhad Asadi, Mohammad Javad Mollakazemi

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In this paper, Bayesian online inference in models of data series are constructed by change-points algorithm, which separated the observed time series into independent series and study the change and variation of the regime of the data with related statistical characteristics. variation of statistical characteristics of time series data often represent separated phenomena in the some dynamical system, like a change in state of brain dynamical reflected in EEG signal data measurement or a change in important regime of data in many dynamical system. In this paper, prediction algorithm for studying change point location in some time series data is simulated. It is verified that pattern of proposed distribution of data has important factor on simpler and smother fluctuation of hazard rate parameter and also for better identification of change point locations. Finally, the conditions of how the time series distribution effect on factors in this approach are explained and validated with different time series databases for some dynamical system.

Keywords: time series, fluctuation in statistical characteristics, optimal learning, change-point algorithm

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Authors: Minas Balyan

Abstract:

Nowadays X-ray nonlinear diffraction and nonlinear effects are investigated due to the presence of the third generation synchrotron sources and XFELs. X-ray third order nonlinear dynamical diffraction is considered as well. Using the nonlinear model of the usual visible light optics the third-order nonlinear Takagi’s equations for monochromatic waves and the third-order nonlinear time-dependent dynamical diffraction equations for X-ray pulses are obtained by the author in previous papers. The obtained equations show, that even if the Fourier-coefficients of the linear and the third order nonlinear susceptibilities are zero (forbidden reflection), the dynamical diffraction in the nonlinear case is related to the presence in the nonlinear equations the terms proportional to the zero order and the second order nonzero Fourier coefficients of the third order nonlinear susceptibility. Thus, in the third order nonlinear Bragg diffraction case a nonlinear analogue of the well-known Renninger effect takes place. In this work, the 'third order nonlinear Renninger effect' is considered theoretically.

Keywords: Bragg diffraction, nonlinear Takagi’s equations, nonlinear Renninger effect, third order nonlinearity

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Authors: Vramori Mitra, Bornali Sarma, Arun K. Sarma

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Recurrence is a ubiquitous feature of any real dynamical system. The states in phase space trajectory of a system have an inherent tendency to return to the same state or its close state after certain time laps. Recurrence quantification analysis technique, based on this fundamental feature of a dynamical system, detects evaluation of state under variation of control parameter of the system. The paper presents the investigation of nonlinear dynamical behavior of plasma floating potential fluctuations obtained by using a Langmuir probe in different magnetic field under the variation of discharge voltages. The main measures of recurrence quantification analysis are considered as determinism, linemax and entropy. The increment of the DET and linemax variables asserts that the predictability and periodicity of the system is increasing. The variable linemax indicates that the chaoticity is being diminished with the slump of magnetic field while increase of magnetic field enhancing the chaotic behavior. Fractal property of the plasma time series estimated by DFA technique (Detrended fluctuation analysis) reflects that long-range correlation of plasma fluctuations is decreasing while fractal dimension is increasing with the enhancement of magnetic field which corroborates the RQA analysis.

Keywords: detrended fluctuation analysis, chaos, phase space, recurrence

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Authors: Mitsuyoshi Tomiya, Kentaro Kawamura, Shoichi Sakamoto

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In chaotic billiard systems, scar-like localization has been found on time-evolving wave packet. We may call it the “dynamical scar” to separate it to the original scar in stationary states. It also comes out along the vicinity of classical unstable periodic orbits, when the wave packets are launched along the orbits, against the hypothesis that the waves become homogenous all around the billiard. Then time-evolving wave packets are investigated numerically in phase space. The Wigner function is adopted to detect the wave packets in phase space. The 2-dimensional Poincaré sections of the 4-dimensional phase space are introduced to clarify the dynamical behavior of the wave packets. The Poincaré sections of the coordinate (x or y) and the momentum (Px or Py) can visualize the dynamical behavior of the wave packets, including the behavior in the momentum degree also. For example, in “dynamical scar” states, a bit larger momentum component comes first, and then the a bit smaller and smaller components follow next. The sections made in the momentum space (Px or Py) elucidates specific trajectories that have larger contribution to the “dynamical scar” states. It is the fixed point observation of the momentum degrees at a specific fixed point(x0, y0) in the phase space. The accumulation are also calculated to search the “dynamical scar” in the Poincare sections. It is found the scars as bright spots in momentum degrees of the phase space.

Keywords: chaotic billiard, Poincaré section, scar, wave packet

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Authors: Jairo Aparecido Martins, Estaner Claro Romão

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This paper presents the static and cyclic stresses in combination with fatigue analysis resultant of loads applied on the friction discs usually utilized on industrial clutches. The material chosen to simulate the friction discs under load is aluminum. The numerical simulation was done by software COMSOL^TM Multiphysics. The results obtained for static loads showed enough stiffness for both geometries and the material utilized. On the other hand, in the fatigue standpoint, failure is clearly verified, what demonstrates the importance of both approaches, mainly dynamical analysis. The results and the conclusion are based on the stresses on disc, counted stress cycles, and fatigue usage factor.

Keywords: aluminum, industrial clutch, static and dynamic loading, numerical simulation

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Authors: Madiha Tariq, Hena Rabbani

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Recently, cavity-optomechanics becomes an extensive research field that has manipulated the mechanical effects of light for coupling of the optical field with other physical objects specifically with regards to dynamical localization. We investigate the dynamical localization (both in momentum and position space) for a vibrational mirror in a Fabry-Pérot cavity driven by a single mode optical field and a transverse probe field. The weak probe field phenomenon results in classical chaos in phase space and spatio temporal dynamics in position |ψ(x)²| and momentum space |ψ(p)²| versus time show quantum localization in both momentum and position space. Also, we discuss the parametric dependencies of dynamical localization for a designated set of parameters to be experimentally feasible. Our work opens an avenue to manipulate the other optical phenomena and applicability of proposed work can be prolonged to turn-able laser sources in the future.

Keywords: dynamical localization, cavity optomechanics, Hamiltonian chaos, probe field

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Authors: Mohammad Reza Rahimi Khoygani, Reza Ghasemi

Abstract:

In this paper, designing direct adaptive neural controller is applied for a class of a nonlinear pendulum dynamic system. The radial basis function (RBF) is used for the Neural network (NN). The adaptive neural controller is robust in presence of external and internal uncertainties. Both the effectiveness of the controller and robustness against disturbances are the merits of this paper. The promising performance of the proposed controllers investigates in simulation results.

Keywords: adaptive control, pendulum dynamical system, nonlinear control, adaptive neural controller, nonlinear dynamical, neural network, RBF, driven pendulum, position control

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Authors: T. K. Dutta, K. K. Das, N. Dutta

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The salient feature of this paper is primarily concerned with Ricker’s population model: f(x)=x e^(r(1-x/k)), where r is the control parameter and k is the carrying capacity, and some fruitful results are obtained with the following objectives: 1) Determination of bifurcation values leading to a chaotic region, 2) Development of Statistical Methods and Analysis required for the measure of Fractal dimensions, 3) Calculation of various fractal dimensions. These results also help that the invariant probability distribution on the attractor, when it exists, provides detailed information about the long-term behavior of a dynamical system. At the end, some open problems are posed for further research.

Keywords: Feigenbaum universality, chaos, Lyapunov exponent, fractal dimensions

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Authors: Minas Balyan

Abstract:

In the third-order nonlinear Takagi’s equations for monochromatic waves and in the third-order nonlinear time-dependent dynamical diffraction equations for X-ray pulses for forbidden reflections the Fourier-coefficients of the linear and the third order nonlinear susceptibilities are zero. The dynamical diffraction in the nonlinear case is related to the presence in the nonlinear equations the terms proportional to the zero order and the second order nonzero Fourier coefficients of the third order nonlinear susceptibility. Thus in the third order nonlinear Bragg diffraction case a nonlinear analogue of the well known Renninger effect takes place. In this work, the ‘third order nonlinear Renninger effect’ is considered theoretically and numerically. If the reflection exactly is forbidden the diffracted wave’s amplitude is zero both in Laue and Bragg cases since the boundary conditions and dynamical diffraction equations are compatible with zero solution. But in real crystals due to some percent of dislocations and other localized defects, the atoms are displaced with respect to their equilibrium positions. Thus in real crystals susceptibilities of forbidden reflection are by some order small than for usual not forbidden reflections but are not exactly equal to zero. The numerical calculations for susceptibilities two order less than for not forbidden reflection show that in Bragg geometry case the nonlinear reflection curve’s behavior is the same as for not forbidden reflection, but for forbidden reflection the rocking curves’ width, center and boundaries are two order sensitive on the input intensity value. This gives an opportunity to investigate third order nonlinear X-ray dynamical diffraction for not intense beams – 0.001 in the units of critical intensity.

Keywords: third order nonlinearity, Bragg diffraction, nonlinear Renninger effect, rocking curves

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Authors: Xu Runzhang, Yang Yanbing, Niu Yi, Zhang Mingyou, Liu Yu

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For a class of semilinear parabolic equations with linear dynamical boundary conditions in a bounded domain, we obtain both global solutions and finite time blow-up solutions when the initial data varies in the phase space H1(Ω). Our main tools are the comparison principle, the potential well method and the concavity method. In particular, we discuss the behavior of the solutions with the initial data at critical and high energy level.

Keywords: high energy level, critical energy level, linear dynamical boundary condition, semilinear parabolic equation

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Authors: Chao-Qing Dai

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Two families of exact travelling solutions for the discrete sine-Gordon equation are constructed based on the variable-coefficient Jacobian elliptic function method and different transformations. When the modulus of Jacobian elliptic function solutions tends to 1, soliton solutions can be obtained. Some soliton solutions degenerate into the known solutions in literatures. Moreover, dynamical properties of exact solutions are investigated. Our analysis and results may have potential values for certain applications in modern nonlinear science and textile engineering.

Keywords: exact solutions, variable-coefficient Jacobian elliptic function method, discrete sine-Gordon equation, dynamical behaviors

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Authors: Barenten Suciu

Abstract:

Classical matrix calculus and Routh-Hurwitz stability conditions, applied to the snake-like motion of the conical wheel axle, lead to the conclusion that the hunting mode is inherently unstable, and its natural frequency is a complex number. In order to analytically solve such a complicated vibration model, either the inertia terms were neglected, in the model designated as geometrical, or restrictions on the creep coefficients and yawing diameter were imposed, in the so-called dynamical model. Here, an alternative solution is proposed to solve the hunting mode, based on the observation that the bullet train wheel axle is equipped with cylindrical wheels. One argues that for such wheel treads, the geometrical hunting is irrelevant, since its natural frequency becomes nil, but the dynamical hunting is significant since its natural frequency reduces to a real number. Moreover, one illustrates that the geometrical simplification of the wheel causes the stabilization of the hunting mode, since the characteristic quartic equation, derived for conical wheels, reduces to a quadratic equation of positive coefficients, for cylindrical wheels. Quite simple analytical expressions for the damping ratio and natural frequency are obtained, without applying restrictions into the model of contact. Graphs of the time-depending hunting lateral perturbation, including the maximal and inflexion points, are presented both for the critically-damped and the over-damped wheel axles.

Keywords: bullet train, creep, cylindrical wheels, damping, dynamical hunting, stability, vibration analysis

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Authors: Iftikhar Ahmad, A. Benallegue, A. El Hadri

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In this paper, we have proposed an observer for the reconstruction and a control law for the rejection application of unknown bounded external disturbance in a dynamical system. The strategy of both the observer and the controller is designed like a second order sliding mode with a proportional-integral (PI) term. Lyapunov theory is used to prove the exponential convergence and stability. Simulations results are given to show the performance of this method.

Keywords: non-linear systems, sliding mode observer, disturbance rejection, nonlinear control

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Authors: M. P. Nanda Kumar, K. Dheeraj

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The design of a feedback controller, so as to minimize a given performance criterion, for a general non-linear dynamical system is difficult; if not impossible. But for a large class of non-linear dynamical systems, the open loop control that minimizes a performance criterion can be obtained using calculus of variations and Pontryagin’s minimum principle. In this paper, the open loop optimal trajectories, that minimizes a given performance measure, is used to train the neural network whose inputs are state variables of non-linear dynamical systems and the open loop optimal control as the desired output. This trained neural network is used as the feedback controller. In other words, attempts are made here to solve the “inverse optimal control problem” by using the state and control trajectories that are optimal in an open loop sense.

Keywords: inverse optimal control, radial basis function, neural network, controller design

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Authors: R. Ghasemi, M. R. Rahimi Khoygani

Abstract:

This paper proposes the designing direct adaptive neural controller to apply for a class of a nonlinear pendulum dynamic system. The radial basis function (RBF) neural adaptive controller is robust in presence of external and internal uncertainties. Both the effectiveness of the controller and robustness against disturbances are importance of this paper. The simulation results show the promising performance of the proposed controller.

Keywords: adaptive neural controller, nonlinear dynamical, neural network, RBF, driven pendulum, position control

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Authors: Bououden Soraya

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This paper aims to study the existence of the change of coordinates which permits to transform a class of nonlinear dynamical systems into the so-called nonlinear observer canonical form (NOCF). Moreover, an algorithm to construct such a change of coordinates is given. Based on this form, we can design an observer with a linear error dynamic. This enables us to estimate the state of a nonlinear dynamical system. A concrete example (biological model) is provided to illustrate the feasibility of the proposed results.

Keywords: nonlinear observer canonical form, observer, design, gene regulation, gene expression

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Authors: Arcady Ponosov

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A novel mathematical approach is suggested, which facilitates a compressed representation and efficient validation of parameter-rich ordinary differential equation models describing the dynamics of complex, especially biology-related, systems and which is based on identification of the system's latent variables. In particular, an efficient parameter estimation method for the compressed non-linear dynamical systems is developed. The method is applied to the so-called 'power-law systems' being non-linear differential equations typically used in Biochemical System Theory.

Keywords: generalized law of mass action, metamodels, principal components, synergetic systems

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Authors: Jixiang Zhang

Abstract:

A dynamic of Bertrand duopoly game is analyzed, where players use different production methods and choose their prices with bounded rationality. The equilibriums of the corresponding discrete dynamical systems are investigated. The stability conditions of Nash equilibrium under a local adjustment process are studied. The stability conditions of Nash equilibrium under a local adjustment process are studied. The stability of Nash equilibrium, as some parameters of the model are varied, gives rise to complex dynamics such as cycles of higher order and chaos. On this basis, we discover that an increase of adjustment speed of bounded rational player can make Bertrand market sink into the chaotic state. Finally, the complex dynamics, bifurcations and chaos are displayed by numerical simulation.

Keywords: Bertrand duopoly model, discrete dynamical system, heterogeneous expectations, nash equilibrium

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Authors: Sakiru Badmos, David R. Cole, Alberto Striolo

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It is known that confinement in nm-size pores affects many structural and transport properties of water and co-existing volatile species. Of particular interest for fluids in sub-surface systems, in catalysis, and in separations are reports that confinement can enhance the solubility of gases in water. Equilibrium molecular dynamics simulations were performed for aqueous H₂S confined in slit-shaped silica pores at 313K. The effect of pore width on the H₂S solubility in water was investigated. Other properties of interest include the molecular distribution of the various fluid molecules within the pores, the hydration structure for solvated H₂S molecules, and the dynamical properties of the confined fluids. The simulation results demonstrate that confinement reduces the H₂S solubility in water and that the solubility increases with pore size. Analysis of spatial distribution functions suggests that these results are due to perturbations on the coordination of water molecules around H₂S due to confinement. Confinement is found to dampen the dynamical properties of aqueous H₂S as well. Comparing the results obtained for aqueous H₂S to those reported elsewhere for aqueous CH₄, it can be concluded that H₂S permeates hydrated slit-shaped silica nano-pores faster than CH₄. In addition to contributing to better understanding the behavior of fluids in subsurface formations, these observations could also have important implications for developing new natural gas sweetening technologies.

Keywords: confinement, interfacial properties, molecular dynamic simulation, sub-surface formations

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