Coordinate and time-dependent diffusion dynamics in protein folding

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Sudden change in quantum and classical correlations and the Unruh effect

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Noise and ultraviolet divergences in the dynamics of the chiral condensate in QCD

The time evolution of the matter produced in high energy heavy-ion collisions seems to be well described by relativistic viscous hydrodynamics. In addition to the hydrodynamic degrees of freedom related to energy-momentum conservation, degrees of freedom associated with order parameters of broken continuous symmetries must be considered because they are all coupled to each other. of particular interest is the coupling of degrees of freedom associated with the chiral symmetry of QCD. Quantum and thermal fluctuations of the chiral fields act as noise sources in the classical equations of motion, turning them into stochastic differential equations in the form of Ginzburg-Landau-Langevin (GLL) equations. Analytic solutions of GLL equations are attainable only in very special circumstances and extensive numerical simulations are necessary, usually by discretizing the equations on a spatial lattice. However, a not much appreciated issue in the numerical simulations of GLL equations is that ultraviolet divergences in the form of lattice-spacing dependence plague the solutions. The divergences are related to the well-known Rayleigh-Jeans catastrophe in classical field theory. In the present communication we present a systematic lattice renormalization method to control the catastrophe. We discuss the implementation of the method for a GLL equation derived in the context of a model for the QCD chiral phase transition and consider the nonequilibrium evolution of the chiral condensate during the hydrodynamic flow of the quark-gluon plasma.

On the dynamics of some resonances of Phobos in the future

A probable capture of Phobos into an interesting resonance was presented in our previous work. With a simple model, considering Mars in a Keplerian and circular orbit, it was shown that once captured in the resonance, the inclination of the satellite reaches very high values. Here, the integrations are extended to much longer times and escape situations are analyzed. These escapes are due to the interaction of new additional resonances, which appear as the inclination starts to increase reaching some specific values. Compared to classical capture in mean motion resonances, we see some interesting differences in this problem. We also include the effect of Mars' eccentricity in the process of the capture. The role played by this eccentricity becomes important, particularly when Phobos encounters a double resonance at a approximate to 2.619R(M). Planetary perturbations acting on Mars and variation of its equator are also included. In general, some possible scenarios of the future of Phobos are presented.

Scaling dynamics for a particle in a time-dependent potential well

Some dynamical properties for a classical particle confined in an infinitely deep box of potential containing a periodically oscillating square well are studied. The dynamics of the system is described by using a two-dimensional non-linear area-preserving map for the variables energy and time. The phase space is mixed and the chaotic sea is described using scaling arguments. Scaling exponents are obtained as a function of all the control parameters, extending the previous results obtained in the literature. (c) 2012 Elsevier B.V. All rights reserved.

Dynamics of Enceladus and Dione inside the 2:1 mean-motion resonance under tidal dissipation

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Scaling investigation for the dynamics of charged particles in an electric field accelerator

Some dynamical properties of an ensemble of trajectories of individual (non-interacting) classical particles of mass m and charge q interacting with a time-dependent electric field and suffering the action of a constant magnetic field are studied. Depending on both the amplitude of oscillation of the electric field and the intensity of the magnetic field, the phase space of the model can either exhibit: (i) regular behavior or (ii) a mixed structure, with periodic islands of regular motion, chaotic seas characterized by positive Lyapunov exponents, and invariant Kolmogorov-Arnold-Moser curves preventing the particle to reach unbounded energy. We define an escape window in the chaotic sea and study the transport properties for chaotic orbits along the phase space by the use of scaling formalism. Our results show that the escape distribution and the survival probability obey homogeneous functions characterized by critical exponents and present universal behavior under appropriate scaling transformations. We show the survival probability decays exponentially for small iterations changing to a slower power law decay for large time, therefore, characterizing clearly the effects of stickiness of the islands and invariant tori. For the range of parameters used, our results show that the crossover from fast to slow decay obeys a power law and the behavior of survival orbits is scaling invariant. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4772997]

On the dynamics of the Bianchi IX system

In this paper, we study the flow on three invariant sets of dimension five for the classical Bianchi IX system. In these invariant sets, using the Darboux theory of integrability, we prove the non-existence of periodic solutions and we study their dynamics. Moreover, we find three invariant sets of dimension four where the flow is integrable.

Rheological properties and fluid dynamics of coffee extract

The rheological behavior of coffee extract with different water contents (49 to 90%) was studied at a wide range of temperatures (274 to 365 K) using a concentric cylinder rheometer. The flow curves followed different models depending on the concentration and temperature level. Newtonian behavior was observed at high values of water content and temperature, changing to power law as these values were decreased. The Newtonian viscosity as well as the consistency and behavior index could be well correlated by functions simultaneously dependent on temperature and water content. The rheological parameters, together with experimental values of pressure loss in tube flow, were used to calculate friction factors. These showed to be in good agreement with those resulting from classical theoretical and empirical equations, thus confirming the reliability of the rheological measurements.

Dynamics and Control Strategies for a Butanol Fermentation Process

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Emergence of the Pointer Basis through the Dynamics of Correlations

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

A study of the dynamics of quantum correlations

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Quantum-classical correspondence and the role of the dipole function in molecular dissociation

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

MOLECULAR DYNAMICS STUDIES OF SIMPLE MODEL FLUIDS AND WATER CONFINED IN CARBON NANOTUBE

Molecular Dynamics (MD) simulation is one of the most important computational techniques with broad applications in physics, chemistry, chemical engineering, materials design and biological science. Traditional computational chemistry refers to quantum calculations based on solving Schrodinger equations. Later developed Density Functional Theory (DFT) based on solving Kohn-Sham equations became the more popular ab initio calculation technique which could deal with ~1000 atoms by explicitly considering electron interactions. In contrast, MD simulation based on solving classical mechanics equations of motion is a totally different technique in the field of computational chemistry. Electron interactions were implicitly included in the empirical atom-based potential functions and the system size to be investigated can be extended to ~106 atoms. The thermodynamic properties of model fluids are mainly determined by macroscopic quantities, like temperature, pressure, density. The quantum effects on thermodynamic properties like melting point, surface tension are not dominant. In this work, we mainly investigated the melting point, surface tension (liquid-vapor and liquid-solid) of model fluids including Lennard-Jones model, Stockmayer model and a couple of water models (TIP4P/Ew, TIP5P/Ew) by means of MD simulation. In addition, some new structures of water confined in carbon nanotube were discovered and transport behaviors of water and ions through nano-channels were also revealed.

Vectorial capacity, basic reproduction number, force of infection and all that: formal notation to complete and adjust their classical concepts and equations

A dimensional analysis of the classical equations related to the dynamics of vector-borne infections is presented. It is provided a formal notation to complete the expressions for the Ross' threshold theorem, the Macdonald's basic reproduction "rate" and sporozoite "rate", Garret-Jones' vectorial capacity and Dietz-Molineaux-Thomas' force of infection. The analysis was intended to provide a formal notation that complete the classical equations proposed by these authors.