Computational mechanics of molecular systems:quantifying high-dimensional dynamics by distribution of Poincaré recurrence times

A framework that connects computational mechanics and molecular dynamics has been developed and described. As the key parts of the framework, the problem of symbolising molecular trajectory and the associated interrelation between microscopic phase space variables and macroscopic observables of the molecular system are considered. Following Shalizi and Moore, it is shown that causal states, the constituent parts of the main construct of computational mechanics, the e-machine, define areas of the phase space that are optimal in the sense of transferring information from the micro-variables to the macro-observables. We have demonstrated that, based on the decay of their Poincare´ return times, these areas can be divided into two classes that characterise the separation of the phase space into resonant and chaotic areas. The first class is characterised by predominantly short time returns, typical to quasi-periodic or periodic trajectories. This class includes a countable number of areas corresponding to resonances. The second class includes trajectories with chaotic behaviour characterised by the exponential decay of return times in accordance with the Poincare´ theorem.

Transition in homogeneously heated inclined plane parallel shear flows

The transition of internally heated inclined plane parallel shear flows is examined numerically for the case of finite values of the Prandtl number Pr. We show that as the strength of the homogeneously distributed heat source is increased the basic flow loses stability to two-dimensional perturbations of the transverse roll type in a Hopf bifurcation for the vertical orientation of the fluid layer, whereas perturbations of the longitudinal roll type are most dangerous for a wide range of the value of the angle of inclination. In the case of the horizontal inclination transverse roll and longitudinal roll perturbations share the responsibility for the prime instability. Following the linear stability analysis for the general inclination of the fluid layer our attention is focused on a numerical study of the finite amplitude secondary travelling-wave solutions (TW) that develop from the perturbations of the transverse roll type for the vertical inclination of the fluid layer. The stability of the secondary TW against three-dimensional perturbations is also examined and our study shows that for Pr=0.71 the secondary instability sets in as a quasi-periodic mode, while for Pr=7 it is phase-locked to the secondary TW. The present study complements and extends the recent study by Nagata and Generalis (2002) in the case of vertical inclination for Pr=0.

Transition in convective flows heated internally

The stability of internally heated convective flows in a vertical channel under the influence of a pressure gradient and in the limit of small Prandtl number is examined numerically. In each of the cases studied the basic flow, which can have two inflection points, loses stability at the critical point identified by the corresponding linear analysis to two-dimensional states in a Hopf bifurcation. These marginal points determine the linear stability curve that identifies the minimum Grashof number (based on the strength of the homogeneous heat source), at which the two-dimensional periodic flow can bifurcate. The range of stability of the finite amplitude secondary flow is determined by its (linear) stability against three-dimensional infinitesimal disturbances. By first examining the behavior of the eigenvalues as functions of the Floquet parameters in the streamwise and spanwise directions we show that the secondary flow loses stability also in a Hopf bifurcation as the Grashof number increases, indicating that the tertiary flow is quasi-periodic. Secondly the Eckhaus marginal stability curve, that bounds the domain of stable transverse vortices towards smaller and larger wavenumbers, but does not cause a transition as the Grashof number increases, is also given for the cases studied in this work.

Caracterização de superfícies seletivas de frequência de periódicas e não-periódicas

The past years have seen a great interest in the use of frequency selective surfaces (FSS), as spatial filters, in many microwave applications. Among these, we highlight applications in telecommunication systems (such as satellite communications and radar), high gain antennas (combined with planar antennas) and (home and industrial) microwave ovens. The FSS is usually composed of two-dimensional periodic arrays, with equally spaced elements, which may be metallic patches (printed on dielectric substrates) or aperture (holes in thin metal surfaces). Using periodic arrays, the FSS have been able to meet the demands of the telecommunications industry. However, new demands are finding technological limitations. In this context, adverse filtering requirements have forced designers to use FSS optimization methods to find specific formats of FSS elements. Another alternative that has been used to increase the selectivity of the FSS is the cascaded FSS, a simple technique that has as main drawback the increased dimensions of the structure, as well as its weight. This work proposes the development of a new class of selective surfaces frequency (FSS) composed of quasi-periodic (or non-periodic) arrangements. The proposed FSS have no array periodicity, in relation with the spatial position of their elements. The frequency responses of these structures were simulated using commercial softwares that implement full-wave methods. For the purpose of validation of this study, FSS prototypes were built and measured, being possible to observe a good agreement between simulated and measured results. The main conclusions of this work are presented, as well as suggestions for future works.

Double Fourier analysis for Emotion Identification in Voiced Speech

We propose a novel analysis alternative, based on two Fourier Transforms for emotion recognition from speech -- Fourier analysis allows for display and synthesizes different signals, in terms of power spectral density distributions -- A spectrogram of the voice signal is obtained performing a short time Fourier Transform with Gaussian windows, this spectrogram portraits frequency related features, such as vocal tract resonances and quasi-periodic excitations during voiced sounds -- Emotions induce such characteristics in speech, which become apparent in spectrogram time-frequency distributions -- Later, the signal time-frequency representation from spectrogram is considered an image, and processed through a 2-dimensional Fourier Transform in order to perform the spatial Fourier analysis from it -- Finally features related with emotions in voiced speech are extracted and presented

Direct numerical simulation of statistically stationary and homogeneous shear turbulence and its relation to other shear flows

Statistically stationary and homogeneous shear turbulence (SS-HST) is investigated by means of a new direct numerical simulation code, spectral in the two horizontal directions and compact-finite-differences in the direction of the shear. No remeshing is used to impose the shear-periodic boundary condition. The influence of the geometry of the computational box is explored. Since HST has no characteristic outer length scale and tends to fill the computational domain, long-term simulations of HST are “minimal” in the sense of containing on average only a few large-scale structures. It is found that the main limit is the spanwise box width, Lz, which sets the length and velocity scales of the turbulence, and that the two other box dimensions should be sufficiently large (Lx ≳ 2Lz, Ly ≳ Lz) to prevent other directions to be constrained as well. It is also found that very long boxes, Lx ≳ 2Ly, couple with the passing period of the shear-periodic boundary condition, and develop strong unphysical linearized bursts. Within those limits, the flow shows interesting similarities and differences with other shear flows, and in particular with the logarithmic layer of wall-bounded turbulence. They are explored in some detail. They include a self-sustaining process for large-scale streaks and quasi-periodic bursting. The bursting time scale is approximately universal, ∼20S−1, and the availability of two different bursting systems allows the growth of the bursts to be related with some confidence to the shearing of initially isotropic turbulence. It is concluded that SS-HST, conducted within the proper computational parameters, is a very promising system to study shear turbulence in general.

Finite departure from convective quasi-equilibrium: periodic cycle and discharge-recharge mechanism

A simple self–contained theory is proposed for describing life cycles of convective systems as a discharge–recharge process. A closed description is derived for the dynamics of an ensemble of convective plumes based on an energy cycle. The system consists of prognostic equations for the cloud work function and the convective kinetic energy. The system can be closed by intro ducing a functional relationship between the convective kinetic energy and the cloud–base mass flux. The behaviour of this system is considered under a bulk simplification. Previous cloud–resolving mo delling as well as bulk statistical theories for ensemble convective systems suggest that a plausible relationship would be to assume that the convective kinetic energy is linearly proportional to the cloud–base mass flux. As a result, the system reduces to a nonlinear dynamical system with two dependent variables, the cloud–base mass flux and the cloud work function. The fully nonlinear solution of this system always represents a periodic cycle regardless of the initial condition under constant large–scale forcing. Importantly, the inclusion of energy dissipation in this model does not in itself lead the system to an equilibrium.

Non-periodic quasi-stable nonlinear optical carrier pulses with sliding chirp-free points for transmission at 40 Gbit/s rate

In this paper, we demonstrate the possibility of reaching a quasi-stable nonlinear transmission regime with carrier pulses of 12.5 ps width in multi-channel 40 Gbit/s systems. The quasi-stable pulses that are presented in this work for the first time are not dispersion-managed solitons, and are indeed supported by a large normal span average dispersion and misbalanced optical amplification, and representing a new type of nonlinear carrier.

Acoustic Propagation over Periodic and Quasi-Period Rough Surfaces Proceedings

Numerical techniques such as the Boundary Element Method, Finite Element Method and Finite Difference Time Domain have been used widely to investigate plane and curved wave-front scattering by rough surfaces. For certain shapes of roughness elements (cylinders, semi-cylinders and ellipsoids) there are semi-analytical alternatives. Here, we present a theory for multiple scattering by cylinders on a hard surface to investigate effects due to different roughness shape, the effects of vacancies and variation of roughness element size on the excess attenuation due to a periodically rough surfaces.

Modulational Instability in Periodic Quadratic Nonlinear Materials

We investigate the modulational instability of plane waves in quadratic nonlinear materials with linear and nonlinear quasi-phase-matching gratings. Exact Floquet calculations, confirmed by numerical simulations, show that the periodicity can drastically alter the gain spectrum but never completely removes the instability. The low-frequency part of the gain spectrum is accurately predicted by an averaged theory and disappears for certain gratings. The high-frequency part is related to the inherent gain of the homogeneous non-phase-matched material and is a consistent spectral feature.

Periodic orbit resonances in layered metals in tilted magnetic fields

The frequency dependence of the interlayer conductivity of a layered Fermi liquid in a magnetic field that is tilted away from the normal to the layers is considered. For both quasi-one- and quasi-two-dimensional systems resonances occur when the frequency is a harmonic of the frequency at which the magnetic field causes the electrons to oscillate on the Fermi surface within the layers. The intensity of the different harmonic resonances varies significantly with the direction of the field. The resonances occur for both coherent and weakly incoherent interlayer transport and so their observation does not imply the existence of a three-dimensional Fermi surface. [S0163-1829(99)51240-X].