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Sample records for classical dynamical description

  1. Constructing quantum dynamics from mixed quantum-classical descriptions

    International Nuclear Information System (INIS)

    Barsegov, V.; Rossky, P.J.

    2004-01-01

    The influence of quantum bath effects on the dynamics of a quantum two-level system linearly coupled to a harmonic bath is studied when the coupling is both diagonal and off-diagonal. It is shown that the pure dephasing kernel and the non-adiabatic quantum transition rate between Born-Oppenheimer states of the subsystem can be decomposed into a contribution from thermally excited bath modes plus a zero point energy contribution. This quantum rate can be modewise factorized exactly into a product of a mixed quantum subsystem-classical bath transition rate and a quantum correction factor. This factor determines dynamics of quantum bath correlations. Quantum bath corrections to both the transition rate and the pure dephasing kernel are shown to be readily evaluated via a mixed quantum-classical simulation. Hence, quantum dynamics can be recovered from a mixed quantum-classical counterpart by incorporating the missing quantum bath corrections. Within a mixed quantum-classical framework, a simple approach for evaluating quantum bath corrections in calculation of the non-adiabatic transition rate is presented

  2. Catalyst dynamics: consequences for classical kinetic descriptions of reactors

    DEFF Research Database (Denmark)

    Johannessen, Tue; Larsen, Jane Hvolbæk; Chorkendorff, Ib

    2001-01-01

    in situ studies and surface science investigations has brought added attention to the fact that catalysts may behave in a dynamic manner and reconstruct depending on the reaction conditions. This feature severely limits traditional kinetic descriptions. In the present paper, we present examples...

  3. Classical dynamics

    CERN Document Server

    Greenwood, Donald T

    1997-01-01

    Graduate-level text for science and technology students provides strong background in the more abstract and intellectually satisfying areas of dynamical theory. Topics include d'Alembert's principle and the idea of virtual work, Hamilton's equations, Hamilton-Jacobi theory, canonical transformations, more. Problems and references at chapter ends.

  4. Classical dynamics a modern perspective

    CERN Document Server

    Sudarshan, Ennackal Chandy George

    2016-01-01

    Classical dynamics is traditionally treated as an early stage in the development of physics, a stage that has long been superseded by more ambitious theories. Here, in this book, classical dynamics is treated as a subject on its own as well as a research frontier. Incorporating insights gained over the past several decades, the essential principles of classical dynamics are presented, while demonstrating that a number of key results originally considered only in the context of quantum theory and particle physics, have their foundations in classical dynamics.Graduate students in physics and practicing physicists will welcome the present approach to classical dynamics that encompasses systems of particles, free and interacting fields, and coupled systems. Lie groups and Lie algebras are incorporated at a basic level and are used in describing space-time symmetry groups. There is an extensive discussion on constrained systems, Dirac brackets and their geometrical interpretation. The Lie-algebraic description of ...

  5. Classical description of dynamical many-body systems with central forces, spin-orbit forces and spin-spin forces

    International Nuclear Information System (INIS)

    Goepfert, A.

    1994-01-01

    This thesis develops a new model, and related numerical methods, to describe classical time-dependent many-body systems interacting through central forces, spin-orbit forces and spin-spin forces. The model is based on two-particle interactions. The two-body forces consist of attractive and repulsive parts. In this model the investigated multi-particle systems are self-bound. Also the total potential of the whole ensemble is derived from the two-particle potential and is not imposed 'from outside'. Each particle has the three degrees of freedom of its centre-of-mass motion and the spin degree of freedom. The model allows for the particles to be either charged or uncharged. Furthermore, each particle has an angular momentum, an intrinsic spin, and a magnetic dipole moment. Through the electromagnetic forces between these charges and moments there arise dynamical couplings between them. The internal interactions between the charges and moments are well described by electromagnetic coupling mechanisms. In fact, compared to conventional classical molecular dynamics calculations in van der Waals clusters, which have no spin degrees of freedom, or for Heisenberg spin Systems, which have no orbital degrees of freedom, the model presented here contains both types of degrees of freedom with a highly non-trivial coupling. The model allows to study the fundamental effects resulting from the dynamical coupling of the spin and the orbital-motion sub-systems. In particular, the dynamics of the particle mass points show a behaviour basically different from the one of particles in a potential with only central forces. Furthermore, a special type of quenching procedure was invented, which tends to drive the multi-particle Systems into states with highly periodic, non-ergodic behaviour. Application of the model to cluster simulations has provided evidence that the model can also be used to investigate items like solid-to-liquid phase transitions (melting), isomerism and specific heat

  6. Classical dynamics on graphs

    International Nuclear Information System (INIS)

    Barra, F.; Gaspard, P.

    2001-01-01

    We consider the classical evolution of a particle on a graph by using a time-continuous Frobenius-Perron operator that generalizes previous propositions. In this way, the relaxation rates as well as the chaotic properties can be defined for the time-continuous classical dynamics on graphs. These properties are given as the zeros of some periodic-orbit zeta functions. We consider in detail the case of infinite periodic graphs where the particle undergoes a diffusion process. The infinite spatial extension is taken into account by Fourier transforms that decompose the observables and probability densities into sectors corresponding to different values of the wave number. The hydrodynamic modes of diffusion are studied by an eigenvalue problem of a Frobenius-Perron operator corresponding to a given sector. The diffusion coefficient is obtained from the hydrodynamic modes of diffusion and has the Green-Kubo form. Moreover, we study finite but large open graphs that converge to the infinite periodic graph when their size goes to infinity. The lifetime of the particle on the open graph is shown to correspond to the lifetime of a system that undergoes a diffusion process before it escapes

  7. Dynamical systems in classical mechanics

    CERN Document Server

    Kozlov, V V

    1995-01-01

    This book shows that the phenomenon of integrability is related not only to Hamiltonian systems, but also to a wider variety of systems having invariant measures that often arise in nonholonomic mechanics. Each paper presents unique ideas and original approaches to various mathematical problems related to integrability, stability, and chaos in classical dynamics. Topics include… the inverse Lyapunov theorem on stability of equilibria geometrical aspects of Hamiltonian mechanics from a hydrodynamic perspective current unsolved problems in the dynamical systems approach to classical mechanics

  8. Dynamics of unitarization by classicalization

    International Nuclear Information System (INIS)

    Dvali, Gia; Pirtskhalava, David

    2011-01-01

    We study dynamics of the classicalization phenomenon suggested in G. Dvali et al. , according to which a class of non-renormalizable theories self-unitarizes at very high-energies via creation of classical configurations (classicalons). We study this phenomenon in an explicit model of derivatively-self-coupled scalar that serves as a prototype for a Nambu-Goldstone-Stueckelberg field. We prepare the initial state in form of a collapsing wave-packet of a small occupation number but of very high energy, and observe that the classical configuration indeed develops. Our results confirm the previous estimates, showing that because of self-sourcing the wave-packet forms a classicalon configuration with radius that increases with center of mass energy. Thus, classicalization takes place before the waves get any chance of probing short-distances. The self-sourcing by energy is the crucial point, which makes classicalization phenomenon different from the ordinary dispersion of the wave-packets in other interacting theories. Thanks to this, unlike solitons or other non-perturbative objects, the production of classicalons is not only unsuppressed, but in fact dominates the high-energy scattering. In order to make the difference between classicalizing and non-classicalizing theories clear, we use a language in which the scattering cross section in a generic theory can be universally understood as a geometric cross section set by a classical radius down to which waves can propagate freely, before being scattered. We then show, that in non-classicalizing examples this radius shrinks with increasing energy and becomes microscopic, whereas in classicalizing theories expands and becomes macroscopic. We study analogous scattering in a Galileon system and discover that classicalization also takes place there, although somewhat differently. We thus observe, that classicalization is source-sensitive and that Goldstones pass the first test.

  9. Quantum-Classical Correspondence: Dynamical Quantization and the Classical Limit

    International Nuclear Information System (INIS)

    Turner, L

    2004-01-01

    In only 150 pages, not counting appendices, references, or the index, this book is one author's perspective of the massive theoretical and philosophical hurdles in the no-man's-land separating the classical and quantum domains of physics. It ends with him emphasizing his own theoretical contribution to this area. In his own words, he has attempted to answer: 1. How can we obtain the quantum dynamics of open systems initially described by the equations of motion of classical physics (quantization process) 2. How can we retrieve classical dynamics from the quantum mechanical equations of motion by means of a classical limiting process (dequantization process). However, this monograph seems overly ambitious. Although the publisher's description refers to this book as an accessible entre, we find that this author scrambles too hastily over the peaks of information that are contained in his large collection of 272 references. Introductory motivating discussions are lacking. Profound ideas are glossed over superficially and shoddily. Equations morph. But no new convincing understanding of the physical world results. The author takes the viewpoint that physical systems are always in interaction with their environment and are thus not isolated and, therefore, not Hamiltonian. This impels him to produce a method of quantization of these stochastic systems without the need of a Hamiltonian. He also has interest in obtaining the classical limit of the quantized results. However, this reviewer does not understand why one needs to consider open systems to understand quantum-classical correspondence. The author demonstrates his method using various examples of the Smoluchowski form of the Fokker--Planck equation. He then renders these equations in a Wigner representation, uses what he terms an infinitesimality condition, and associates with a constant having the dimensions of an action. He thereby claims to develop master equations, such as the Caldeira-Leggett equation, without

  10. Quantum dynamics in open quantum-classical systems.

    Science.gov (United States)

    Kapral, Raymond

    2015-02-25

    Often quantum systems are not isolated and interactions with their environments must be taken into account. In such open quantum systems these environmental interactions can lead to decoherence and dissipation, which have a marked influence on the properties of the quantum system. In many instances the environment is well-approximated by classical mechanics, so that one is led to consider the dynamics of open quantum-classical systems. Since a full quantum dynamical description of large many-body systems is not currently feasible, mixed quantum-classical methods can provide accurate and computationally tractable ways to follow the dynamics of both the system and its environment. This review focuses on quantum-classical Liouville dynamics, one of several quantum-classical descriptions, and discusses the problems that arise when one attempts to combine quantum and classical mechanics, coherence and decoherence in quantum-classical systems, nonadiabatic dynamics, surface-hopping and mean-field theories and their relation to quantum-classical Liouville dynamics, as well as methods for simulating the dynamics.

  11. Quantum versus classical statistical dynamics of an ultracold Bose gas

    International Nuclear Information System (INIS)

    Berges, Juergen; Gasenzer, Thomas

    2007-01-01

    We investigate the conditions under which quantum fluctuations are relevant for the quantitative interpretation of experiments with ultracold Bose gases. This requires to go beyond the description in terms of the Gross-Pitaevskii and Hartree-Fock-Bogoliubov mean-field theories, which can be obtained as classical (statistical) field-theory approximations of the quantum many-body problem. We employ functional-integral techniques based on the two-particle irreducible (2PI) effective action. The role of quantum fluctuations is studied within the nonperturbative 2PI 1/N expansion to next-to-leading order. At this accuracy level memory integrals enter the dynamic equations, which differ for quantum and classical statistical descriptions. This can be used to obtain a classicality condition for the many-body dynamics. We exemplify this condition by studying the nonequilibrium evolution of a one-dimensional Bose gas of sodium atoms, and discuss some distinctive properties of quantum versus classical statistical dynamics

  12. Classical and quantum dynamics from classical paths to path integrals

    CERN Document Server

    Dittrich, Walter

    2017-01-01

    Graduate students who wish to become familiar with advanced computational strategies in classical and quantum dynamics will find in this book both the fundamentals of a standard course and a detailed treatment of the time-dependent oscillator, Chern-Simons mechanics, the Maslov anomaly and the Berry phase, to name just a few topics. Well-chosen and detailed examples illustrate perturbation theory, canonical transformations and the action principle, and demonstrate the usage of path integrals. The fifth edition has been revised and enlarged to include chapters on quantum electrodynamics, in particular, Schwinger’s proper time method and the treatment of classical and quantum mechanics with Lie brackets and pseudocanonical transformations. It is shown that operator quantum electrodynamics can be equivalently described with c-numbers, as demonstrated by calculating the propagation function for an electron in a prescribed classical electromagnetic field.

  13. Dispersions in Semi-Classical Dynamics

    International Nuclear Information System (INIS)

    Zielinska-Pfabe, M.; Gregoire, C.

    1987-01-01

    Dispersions around mean values of one-body observables are obtained by restoring classical many-body correlations in Vlasov and Landau-Vlasov dynamics. The method is applied to the calculation of fluctuations in mass, charge and linear momentum in heavy-ion collisions. Results are compared to those obtained by the Balian-Veneroni variational principle in semi-classical approximation

  14. Classical molecular dynamics simulation of nuclear fuels

    International Nuclear Information System (INIS)

    Devanathan, R.; Krack, M.; Bertolus, M.

    2015-01-01

    Molecular dynamics simulation using forces calculated from empirical potentials, commonly called classical molecular dynamics, is well suited to study primary damage production by irradiation, defect interactions with fission gas atoms, gas bubble nucleation, grain boundary effects on defect and gas bubble evolution in nuclear fuel, and the resulting changes in thermomechanical properties. This enables one to obtain insights into fundamental mechanisms governing the behaviour of nuclear fuel, as well as parameters that can be used as inputs for mesoscale models. The interaction potentials used for the force calculations are generated by fitting properties of interest to experimental data and electronic structure calculations (see Chapter 12). We present here the different types of potentials currently available for UO 2 and illustrations of applications to the description of the behaviour of this material under irradiation. The results obtained from the present generation of potentials for UO 2 are qualitatively similar, but quantitatively different. There is a need to refine these existing potentials to provide a better representation of the performance of polycrystalline fuel under a variety of operating conditions, develop models that are equipped to handle deviations from stoichiometry, and validate the models and assumptions used. (authors)

  15. Classical and quantum dynamics from classical paths to path integrals

    CERN Document Server

    Dittrich, Walter

    2016-01-01

    Graduate students who want to become familiar with advanced computational strategies in classical and quantum dynamics will find here both the fundamentals of a standard course and a detailed treatment of the time-dependent oscillator, Chern-Simons mechanics, the Maslov anomaly and the Berry phase, to name a few. Well-chosen and detailed examples illustrate the perturbation theory, canonical transformations, the action principle and demonstrate the usage of path integrals. This new edition has been revised and enlarged with chapters on quantum electrodynamics, high energy physics, Green’s functions and strong interaction.

  16. Functional integral approach to classical statistical dynamics

    International Nuclear Information System (INIS)

    Jensen, R.V.

    1980-04-01

    A functional integral method is developed for the statistical solution of nonlinear stochastic differential equations which arise in classical dynamics. The functional integral approach provides a very natural and elegant derivation of the statistical dynamical equations that have been derived using the operator formalism of Martin, Siggia, and Rose

  17. Breakdown of the classical description of a local system

    DEFF Research Database (Denmark)

    Eran, Kot; Grønbech-Jensen, Niels; Nielsen, Bo Melholt

    2012-01-01

    We provide a straightforward demonstration of a fundamental difference between classical and quantum mechanics for a single local system: namely, the absence of a joint probability distribution of the position x and momentum p. Elaborating on a recently reported criterion by Bednorz and Belzig...... of the breakdown of a classical description of the underlying state. Most importantly, the criterion used does not rely on quantum mechanics and can thus be used to demonstrate nonclassicality of systems not immediately apparent to exhibit quantum behavior. The criterion is directly applicable to any system...... [ Phys. Rev. A 83 052113 (2011)] we derive a simple criterion that must be fulfilled for any joint probability distribution in classical physics. We demonstrate the violation of this criterion using the homodyne measurement of a single photon state, thus proving a straightforward signature...

  18. Classical-driving-assisted entanglement dynamics control

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Ying-Jie, E-mail: yingjiezhang@qfnu.edu.cn [Shandong Provincial Key Laboratory of Laser Polarization and Information Technology, Department of Physics, Qufu Normal University, Qufu 273165 (China); Han, Wei [Shandong Provincial Key Laboratory of Laser Polarization and Information Technology, Department of Physics, Qufu Normal University, Qufu 273165 (China); Xia, Yun-Jie, E-mail: yjxia@qfnu.edu.cn [Shandong Provincial Key Laboratory of Laser Polarization and Information Technology, Department of Physics, Qufu Normal University, Qufu 273165 (China); Fan, Heng, E-mail: hfan@iphy.ac.cn [Beijing National Laboratory of Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing, 100190 (China); Collaborative Innovation Center of Quantum Matter, Beijing, 100190 (China)

    2017-04-15

    We propose a scheme of controlling entanglement dynamics of a quantum system by applying the external classical driving field for two atoms separately located in a single-mode photon cavity. It is shown that, with a judicious choice of the classical-driving strength and the atom–photon detuning, the effective atom–photon interaction Hamiltonian can be switched from Jaynes–Cummings model to anti-Jaynes–Cummings model. By tuning the controllable atom–photon interaction induced by the classical field, we illustrate that the evolution trajectory of the Bell-like entanglement states can be manipulated from entanglement-sudden-death to no-entanglement-sudden-death, from no-entanglement-invariant to entanglement-invariant. Furthermore, the robustness of the initial Bell-like entanglement can be improved by the classical driving field in the leaky cavities. This classical-driving-assisted architecture can be easily extensible to multi-atom quantum system for scalability.

  19. Classical dynamics of particles and systems

    CERN Document Server

    Marion, Jerry B

    1965-01-01

    Classical Dynamics of Particles and Systems presents a modern and reasonably complete account of the classical mechanics of particles, systems of particles, and rigid bodies for physics students at the advanced undergraduate level. The book aims to present a modern treatment of classical mechanical systems in such a way that the transition to the quantum theory of physics can be made with the least possible difficulty; to acquaint the student with new mathematical techniques and provide sufficient practice in solving problems; and to impart to the student some degree of sophistication in handl

  20. Geometry from dynamics, classical and quantum

    CERN Document Server

    Cariñena, José F; Marmo, Giuseppe; Morandi, Giuseppe

    2015-01-01

    This book describes, by using elementary techniques, how some geometrical structures widely used today in many areas of physics, like symplectic, Poisson, Lagrangian, Hermitian, etc., emerge from dynamics. It is assumed that what can be accessed in actual experiences when studying a given system is just its dynamical behavior that is described by using a family of variables ("observables" of the system).   The book departs from the principle that ''dynamics is first'', and then tries to answer in what sense the sole dynamics determines the geometrical structures that have proved so useful to describe the dynamics in so many important instances. In this vein it is shown that most of the geometrical structures that are used in the standard presentations of classical dynamics (Jacobi, Poisson, symplectic, Hamiltonian, Lagrangian) are determined, though in general not uniquely, by the dynamics alone. The same program is accomplished for the geometrical structures relevant to describe quantum dynamics.  Finall...

  1. Ensemble simulations with discrete classical dynamics

    DEFF Research Database (Denmark)

    Toxværd, Søren

    2013-01-01

    For discrete classical Molecular dynamics (MD) obtained by the "Verlet" algorithm (VA) with the time increment $h$ there exist a shadow Hamiltonian $\\tilde{H}$ with energy $\\tilde{E}(h)$, for which the discrete particle positions lie on the analytic trajectories for $\\tilde{H}$. $\\tilde......{E}(h)$ is employed to determine the relation with the corresponding energy, $E$ for the analytic dynamics with $h=0$ and the zero-order estimate $E_0(h)$ of the energy for discrete dynamics, appearing in the literature for MD with VA. We derive a corresponding time reversible VA algorithm for canonical dynamics...

  2. Nanotribology investigations with classical molecular dynamics

    NARCIS (Netherlands)

    Solhjoo, Soheil

    2017-01-01

    This thesis presents a number of nanotribological problems investigated by means of classical molecular dynamics (MD) simulations, within the context of the applicability of continuum mechanics contact theories at the atomic scale. Along these lines, three different themes can be recognized herein:

  3. Classical descriptions of the electron trajectories in the He atom

    International Nuclear Information System (INIS)

    Miko, A.; Toekesi, K.

    2006-01-01

    Complete text of publication follows. The classical-trajectory Monte Carlo method (CTMC) treats the atomic systems as small solar-systems, where the electrons are moving around the nucleus in properly chosen Kepler-orbits. It is also well known that the multi-electron classical atomic systems are instable due to the autoionization through electron-electron interactions. Therefore most of the classical descriptions use the so called independent particle approach, i.e. they neclect the electron-electron interactions. In the quasiclassical trajectory Monte Carlo method (QCTMC) appears a qualitative improvement of the classical description of the multi-electron atoms namely the electron-electron interaction is entirely taken into account by the help of the extra potentials providing the validations of the Pauli exclusion principle and the Heisenberg uncertainty principle. The extra potentials ensure that the multi electron atoms are stable even if all electron-electron interactions are taken into account. The extra potentials - representing the constrains - can be written in the following form [1] V τ -2 f(τp; ξ); where f is the monotonic decreasing function of the relative distance τ and momentum p and ξ is the constant characterized the given atomic state. Figure 1. shows the typical electron trajectories in the helium atom. The calculations were carried out using CTMC model when the electron-electron interaction is neglected (Fig. 1a). In this case the He atom is stable and the electron orbits are closed. However, when the electron-electron interaction is taken into account in the CTMC model the electron trajectories in the He atom show chaotic behavior and after a few cycles autoionization occurs (Fig. 1b). In the QCTMC model the electron trajectories are also closed and stable (Fig. 1c). (author)

  4. On some classical problems of descriptive set theory

    International Nuclear Information System (INIS)

    Kanovei, Vladimir G; Lyubetskii, Vasilii A

    2003-01-01

    The centenary of P.S. Novikov's birth provides an inspiring motivation to present, with full proofs and from a modern standpoint, the presumably definitive solutions of some classical problems in descriptive set theory which were formulated by Luzin [Lusin] and, to some extent, even earlier by Hadamard, Borel, and Lebesgue and relate to regularity properties of point sets. The solutions of these problems began in the pioneering works of Aleksandrov [Alexandroff], Suslin [Souslin], and Luzin (1916-17) and evolved in the fundamental studies of Goedel, Novikov, Cohen, and their successors. Main features of this branch of mathematics are that, on the one hand, it is an ordinary mathematical theory studying natural properties of point sets and functions and rather distant from general set theory or intrinsic problems of mathematical logic like consistency or Goedel's theorems, and on the other hand, it has become a subject of applications of the most subtle tools of modern mathematical logic

  5. Dynamical chaos: systems of classical mechanics

    International Nuclear Information System (INIS)

    Loskutov, A Yu

    2007-01-01

    This article is a methodological manual for those who are interested in chaotic dynamics. An exposition is given on the foundations of the theory of deterministic chaos that originates in classical mechanics systems. Fundamental results obtained in this area are presented, such as elements of the theory of nonlinear resonance and the Kolmogorov-Arnol'd-Moser theory, the Poincare-Birkhoff fixed-point theorem, and the Mel'nikov method. Particular attention is given to the analysis of the phenomena underlying the self-similarity and nature of chaos: splitting of separatrices and homoclinic and heteroclinic tangles. Important properties of chaotic systems - unpredictability, irreversibility, and decay of temporal correlations - are described. Models of classical statistical mechanics with chaotic properties, which have become popular in recent years - billiards with oscillating boundaries - are considered. It is shown that if a billiard has the property of well-developed chaos, then perturbations of its boundaries result in Fermi acceleration. But in nearly-integrable billiard systems, excitations of the boundaries lead to a new phenomenon in the ensemble of particles, separation of particles in accordance their velocities. If the initial velocity of the particles exceeds a certain critical value characteristic of the given billiard geometry, the particles accelerate; otherwise, they decelerate. (methodological notes)

  6. Quantum-classical hybrid dynamics – a summary

    International Nuclear Information System (INIS)

    Elze, Hans-Thomas

    2013-01-01

    A summary of a recently proposed description of quantum-classical hybrids is presented, which concerns quantum and classical degrees of freedom of a composite object that interact directly with each other. This is based on notions of classical Hamiltonian mechanics suitably extended to quantum mechanics.

  7. Particle spin dynamics as the grassmann variant of classical mechanics

    International Nuclear Information System (INIS)

    Berezin, F.A.; Marinov, M.S.

    1976-01-01

    A generalization of the calssical mechanics is presented. The dynamical variables are assumed to be elements of an algebra with anticommuting generators (The Grassmann algebra). The action functional and the Poisson brackets are defined. The equations of motion are deduced from the variational principle. The dynamics is described also by means of the Liouville equation for the phase-space distribution. The canonical quantization lead phase-space path integral approach to the quantum theory is also formulated. The theory is applied to describe the particle spin. Classical description of the spin precession and of the spin-orbital forces is given. The phase-space distribution and the interaction with an external field are also considered

  8. Indeterminism in Classical Dynamics of Particle Motion

    Science.gov (United States)

    Eyink, Gregory; Vishniac, Ethan; Lalescu, Cristian; Aluie, Hussein; Kanov, Kalin; Burns, Randal; Meneveau, Charles; Szalay, Alex

    2013-03-01

    We show that ``God plays dice'' not only in quantum mechanics but also in the classical dynamics of particles advected by turbulent fluids. With a fixed deterministic flow velocity and an exactly known initial position, the particle motion is nevertheless completely unpredictable! In analogy with spontaneous magnetization in ferromagnets which persists as external field is taken to zero, the particle trajectories in turbulent flow remain random as external noise vanishes. The necessary ingredient is a rough advecting field with a power-law energy spectrum extending to smaller scales as noise is taken to zero. The physical mechanism of ``spontaneous stochasticity'' is the explosive dispersion of particle pairs proposed by L. F. Richardson in 1926, so the phenomenon should be observable in laboratory and natural turbulent flows. We present here the first empirical corroboration of these effects in high Reynolds-number numerical simulations of hydrodynamic and magnetohydrodynamic fluid turbulence. Since power-law spectra are seen in many other systems in condensed matter, geophysics and astrophysics, the phenomenon should occur rather widely. Fast reconnection in solar flares and other astrophysical systems can be explained by spontaneous stochasticity of magnetic field-line motion

  9. Classical and semiclassical aspects of chemical dynamics

    International Nuclear Information System (INIS)

    Gray, S.K.

    1982-08-01

    Tunneling in the unimolecular reactions H 2 C 2 → HC 2 H, HNC → HCN, and H 2 CO → H 2 + CO is studied with a classical Hamiltonian that allows the reaction coordinate and transverse vibrational modes to be considered directly. A combination of classical perturbation theory and the semiclassical WKB method allows tunneling probabilities to be obtained, and a statistical theory (RRKM) is used to construct rate constants for these reactions in the tunneling regime. In this fashion, it is found that tunneling may be important, particularly for low excitation energies. Nonadiabatic charge transfer in the reaction Na + I → Na + + I - is treated with classical trajectories based on a classical Hamiltonian that is the analogue of a quantum matrix representation. The charge transfer cross section obtained is found to agree reasonably well with the exact quantum results. An approximate semiclassical formula, valid at high energies, is also obtained. The interaction of radiation and matter is treated from a classical viewpoint. The excitation of an HF molecule in a strong laser is described with classical trajectories. Quantum mechanical results are also obtained and compared to the classical results. Although the detailed structure of the pulse time averaged energy absorption cannot be reproduced classically, classical mechanics does predict the correct magnitude of energy absorption, as well as certain other qualitative features. The classical behavior of a nonrotating diatomic molecule in a strong laser field is considered further, by generating a period advance map that allows the solution over many periods of oscillation of the laser to be obtained with relative ease. Classical states are found to form beautiful spirals in phase space as time progresses. A simple pendulum model is found to describe the major qualitative features

  10. Dynamics of quantum-classical differences for chaotic systems

    International Nuclear Information System (INIS)

    Ballentine, L.E.

    2002-01-01

    The differences between quantum and classical dynamics can be studied through the moments and correlations of the position and momentum variables in corresponding quantum and classical statistical states. In chaotic states the quantum-classical differences grow exponentially with an exponent that exceeds the classical Lyapunov exponent. It is shown analytically that the quantum-classical differences scale as (ℎ/2π) 2 , and that the exponent for the growth of these differences is independent of (ℎ/2π). The quantum-classical difference exponent is studied for two quartic potential models, and the results are compared with previous work on the Henon-Heiles model

  11. Modeling of classical swirl injector dynamics

    Science.gov (United States)

    Ismailov, Maksud M.

    's theory does not predict the resonant peaks. Overall this methodology provides clearer understanding of the injector dynamics compared to Bazarov's. Even though the exact value of response is not possible to obtain at this stage of theoretical, computational, and experimental investigation, this methodology sets the starting point from where the theoretical description of reflection/refraction, resonance, and their interaction between each other may be refined to higher order to obtain its more precise value.

  12. The nonlinear dynamics of the classical few body problem

    International Nuclear Information System (INIS)

    Tabor, M.

    1981-01-01

    The complicated behavior that small dynamical systems can display is reviewed and its relevance to such diverse fields as celestial mechanics, semi-classical mechanics and fluid dynamics is discussed. (orig.)

  13. Quasi-Classical Description of Heavy Ion Reactions

    International Nuclear Information System (INIS)

    Luk'yanov, V.K.

    1994-01-01

    A method for calculating the distorted waves for a realistic nuclear complex potential with the Coulomb forces included is developed using the quasi-classical and high energy approximations. The distorted waves are obtained in the analytical form and applications are made to elastic, inelastic scattering and to the one-nucleon transfer reactions. 9 refs., 2 figs

  14. Quantum dynamics of classical stochastic systems

    Energy Technology Data Exchange (ETDEWEB)

    Casati, G

    1983-01-01

    It is shown that one hand Quantum Mechanics introduces limitations to the manifestations of chaotic motion resulting, for the case of the periodically kicked rotator, in the limitation of energy growth; also, as it is confirmed by numerical experiments, phenomena like the exponential instability of orbits, inherent to strongly chaotic systems, are absent here and therefore Quantum Mechanics appear to be more stable and predictable than Classical Mechanics. On the other hand, we have seen that nonrecurrent behavior may arise in Quantum Systems and it is connected to the presence of singular continuous spectrum. We conjecture that the classical chaotic behavior is reflected, at least partially, in the nature of the spectrum and the singular-continuity of the latter may possess a self-similar structure typical of classical chaos.

  15. Classical dynamics and its quantum analogues

    International Nuclear Information System (INIS)

    Park, D.

    1979-01-01

    In this book the author establishes mathematical connections between classical and quantum mechanics, between ray optics and wave optics. The approach is to consider classical mechanics as a limiting case of quantum mechanics, and ray optics as a limiting case of wave optics. The conceptual background is discussed where necessary, so the reader should be already fairly familiar with it. The main goal of this approach is the revelation that classical and quantum theory are not so different conceptually as one thinks at first exposure. The first chapters recall the basic facts about light waves and light rays and demonstrate the construction of Newtonian orbits from Schroedinger waves. In the following the Lagrangian and Hamiltonian formulation of few-body system is developed showing as often as possible the relations to the corresponding quantum systems. To illustrate the theory planetary motion using perturbation theory is treated in some detail and several calculations in general relativity such as the deflection and retardation of light by the sun and the precession of planetary perikelia are included. The final parts deal with the motions of systems of many particles. The quantum mechanics of rigid bodies is presented in analogy with the classical theory and contrasts are noted. There is also a discussion of the roles of spinors in the two theories. The book is intended as a text in classical mechanics for readers which have already some knowledge in classical and quantum mechanics. It may help to deepen their understanding of the relation between the old and new theory and show something of the ways in which new discoveries are made. (orig.) 891 HJ/orig. 892 BRE

  16. Planar dynamical systems selected classical problems

    CERN Document Server

    Liu, Yirong; Huang, Wentao

    2014-01-01

    This book presents in an elementary way the recent significant developments in the qualitative theory of planar dynamical systems. The subjects are covered as follows: the studies of center and isochronous center problems, multiple Hopf bifurcations and local and global bifurcations of the equivariant planar vector fields which concern with Hilbert's 16th problem. This book is intended for graduate students, post-doctors and researchers in the area of theories and applications of dynamical systems. For all engineers who are interested the theory of dynamical systems, it is also a reasona

  17. Classical particle dynamics in the quantum space

    International Nuclear Information System (INIS)

    Dineykhan, M.; Namsrai, Kh.

    1985-01-01

    It is suggested that if space-time is quantized at small distances then even at the classical level the particle motion in whole space is complicated and described by a nonlinear equation. In the quantum space the Lagrangian function or energy of the particle consists of two parts: usual kinetic and rotation term determined by the square of the inner angular momentum-torsion torque origin of which is caused by quantum nature of space. Rotation energy and rotation motion of the particle disappear in the limit l→0, l is the value of the fundamental length. In the free particle case, in addition to the rectilinear motion the particle undergoes rotation given by the inner angular momentum. Different possible types of the particle motion are discussed. Thus, the scheme may shed light on the essence of the appearance of rotation or twisting, stochastic and turbulent types of motion in classical physics and, perhaps, on the notion of spin in quantum physics within the framework of quantum character of space-time at small distances

  18. Conjugate dynamical systems: classical analogue of the quantum energy translation

    International Nuclear Information System (INIS)

    Torres-Vega, Gabino

    2012-01-01

    An aspect of quantum mechanics that has not been fully understood is the energy shift generated by the time operator. In this study, we introduce the use of the eigensurfaces of dynamical variables and commutators in classical mechanics to study the classical analogue of the quantum translation of energy. We determine that there is a conjugate dynamical system that is conjugate to Hamilton's equations of motion, and then we generate the analogue of the time operator and use it in the translation of points along the energy direction, i.e. the classical analogue of the Pauli theorem. The theory is illustrated with a nonlinear oscillator model. (paper)

  19. Fundamental laws of relativistic classical dynamics revisited

    International Nuclear Information System (INIS)

    Blaquiere, Augustin

    1977-01-01

    By stating that a linear differential form, whose coefficients are the components of the momentum and the energy of a particle, has an antiderivative, the basic equations of the dynamics of points are obtained, in the relativistic case. From the point of view of optimization theory, a connection between our condition and the Bellman-Isaacs equation of dynamic programming is discussed, with a view to extending the theory to relativistic wave mechanics [fr

  20. Trajectory description of the quantum–classical transition for wave packet interference

    Energy Technology Data Exchange (ETDEWEB)

    Chou, Chia-Chun, E-mail: ccchou@mx.nthu.edu.tw

    2016-08-15

    The quantum–classical transition for wave packet interference is investigated using a hydrodynamic description. A nonlinear quantum–classical transition equation is obtained by introducing a degree of quantumness ranging from zero to one into the classical time-dependent Schrödinger equation. This equation provides a continuous description for the transition process of physical systems from purely quantum to purely classical regimes. In this study, the transition trajectory formalism is developed to provide a hydrodynamic description for the quantum–classical transition. The flow momentum of transition trajectories is defined by the gradient of the action function in the transition wave function and these trajectories follow the main features of the evolving probability density. Then, the transition trajectory formalism is employed to analyze the quantum–classical transition of wave packet interference. For the collision-like wave packet interference where the propagation velocity is faster than the spreading speed of the wave packet, the interference process remains collision-like for all the degree of quantumness. However, the interference features demonstrated by transition trajectories gradually disappear when the degree of quantumness approaches zero. For the diffraction-like wave packet interference, the interference process changes continuously from a diffraction-like to collision-like case when the degree of quantumness gradually decreases. This study provides an insightful trajectory interpretation for the quantum–classical transition of wave packet interference.

  1. Quantum dynamics in transverse-field Ising models from classical networks

    Directory of Open Access Journals (Sweden)

    Markus Schmitt, Markus Heyl

    2018-02-01

    Full Text Available The efficient representation of quantum many-body states with classical resources is a key challenge in quantum many-body theory. In this work we analytically construct classical networks for the description of the quantum dynamics in transverse-field Ising models that can be solved efficiently using Monte Carlo techniques. Our perturbative construction encodes time-evolved quantum states of spin-1/2 systems in a network of classical spins with local couplings and can be directly generalized to other spin systems and higher spins. Using this construction we compute the transient dynamics in one, two, and three dimensions including local observables, entanglement production, and Loschmidt amplitudes using Monte Carlo algorithms and demonstrate the accuracy of this approach by comparisons to exact results. We include a mapping to equivalent artificial neural networks, which were recently introduced to provide a universal structure for classical network wave functions.

  2. Relativistic and separable classical hamiltonian particle dynamics

    International Nuclear Information System (INIS)

    Sazdjian, H.

    1981-01-01

    We show within the Hamiltonian formalism the existence of classical relativistic mechanics of N scalar particles interacting at a distance which satisfies the requirements of Poincare invariance, separability, world-line invariance and Einstein causality. The line of approach which is adopted here uses the methods of the theory of systems with constraints applied to manifestly covariant systems of particles. The study is limited to the case of scalar interactions remaining weak in the whole phase space and vanishing at large space-like separation distances of the particles. Poincare invariance requires the inclusion of many-body, up to N-body, potentials. Separability requires the use of individual or two-body variables and the construction of the total interaction from basic two-body interactions. Position variables of the particles are constructed in terms of the canonical variables of the theory according to the world-line invariance condition and the subsidiary conditions of the non-relativistic limit and separability. Positivity constraints on the interaction masses squared of the particles ensure that the velocities of the latter remain always smaller than the velocity of light

  3. Energy conservation in molecular dynamics simulations of classical systems

    DEFF Research Database (Denmark)

    Toxværd, Søren; Heilmann, Ole; Dyre, J. C.

    2012-01-01

    Classical Newtonian dynamics is analytic and the energy of an isolated system is conserved. The energy of such a system, obtained by the discrete “Verlet” algorithm commonly used in molecular dynamics simulations, fluctuates but is conserved in the mean. This is explained by the existence...

  4. Dynamics of electrically charged extended bodies: classical and quantum systems

    International Nuclear Information System (INIS)

    Aaberge, T.

    1987-01-01

    The author present generalizations of classical mechanics and quantum mechanics that make it possible to describe N charged extended bodies.In particular, we are able to write down a set of coupled equations for the system of N bodies plus field. The theory is based on a theory for the description of N charged chemical fluid components

  5. Hamiltonian description of bubble dynamics

    International Nuclear Information System (INIS)

    Maksimov, A. O.

    2008-01-01

    The dynamics of a nonspherical bubble in a liquid is described within the Hamiltonian formalism. Primary attention is focused on the introduction of the canonical variables into the computational algorithm. The expansion of the Dirichlet-Neumann operator in powers of the displacement of a bubble wall from an equilibrium position is obtained in the explicit form. The first three terms (more specifically, the second-, third-, and fourth-order terms) in the expansion of the Hamiltonian in powers of the canonical variables are determined. These terms describe the spectrum and interaction of three essentially different modes, i.e., monopole oscillations (pulsations), dipole oscillations (translational motions), and surface oscillations. The cubic nonlinearity is analyzed for the problem associated with the generation of Faraday ripples on the wall of a bubble in an acoustic field. The possibility of decay processes occurring in the course of interaction of surface oscillations for the first fifteen (experimentally observed) modes is investigated.

  6. Classically dynamical behaviour of single particle in heavy nuclei

    International Nuclear Information System (INIS)

    Gu Jianzhong; Zhuo Yizhong; Wu Xizhen

    1998-01-01

    A detailed analysis of the classically dynamical behaviour of a nucleon in heavy nuclei in terms of the TCSM (two-center shell model) is presented. Poincare section is a convenient and reliable criterion to judge the regularity (or chaoticity) of a classical system. The numerical calculations in this work are carried out for a nucleon in 238 U. The Poincare section map and the Poincare surface of section for different conditions are presented

  7. Quantum dynamics and breakdown of classical realism in nonlinear oscillators

    International Nuclear Information System (INIS)

    Gat, Omri

    2007-01-01

    The leading nonclassical term in the quantum dynamics of nonlinear oscillators is calculated in the Moyal quasi-trajectory representation. The irreducibility of the quantum dynamics to phase-space trajectories is quantified by the discrepancy of the canonical quasi-flow and the quasi-flow of a general observable. This discrepancy is shown to imply the breakdown of classical realism that can give rise to a dynamical violation of Bell's inequalities. (fast track communication)

  8. Dynamics of classical and quantum fields an introduction

    CERN Document Server

    Setlur, Girish S

    2014-01-01

    Dynamics of Classical and Quantum Fields: An Introduction focuses on dynamical fields in non-relativistic physics. Written by a physicist for physicists, the book is designed to help readers develop analytical skills related to classical and quantum fields at the non-relativistic level, and think about the concepts and theory through numerous problems. In-depth yet accessible, the book presents new and conventional topics in a self-contained manner that beginners would find useful. A partial list of topics covered includes: Geometrical meaning of Legendre transformation in classical mechanics Dynamical symmetries in the context of Noether's theorem The derivation of the stress energy tensor of the electromagnetic field, the expression for strain energy in elastic bodies, and the Navier Stokes equation Concepts of right and left movers in case of a Fermi gas explained Functional integration is interpreted as a limit of a sequence of ordinary integrations Path integrals for one and two quantum particles and for...

  9. Origin of constraints in relativistic classical Hamiltonian dynamics

    International Nuclear Information System (INIS)

    Mallik, S.; Hugentobler, E.

    1979-01-01

    We investigate the null-plane or the front form of relativistic classical Hamiltonian dynamics as proposed by Dirac and developed by Leutwyler and Stern. For systems of two spinless particles we show that the algebra of Poincare generators is equivalent to describing dynamics in terms of two covariant constraint equations, the Poisson bracket of the two constraints being weakly zero. The latter condition is solved for certain simple forms of constraints

  10. Isomorph invariance of the structure and dynamics of classical crystals

    DEFF Research Database (Denmark)

    Albrechtsen, Dan; Olsen, Andreas Elmerdahl; Pedersen, Ulf Rørbæk

    2014-01-01

    This paper shows by computer simulations that some crystalline systems have curves in their thermodynamic phase diagrams, so-called isomorphs, along which structure and dynamics in reduced units are invariant to a good approximation. The crystals are studied in a classical-mechanical framework...

  11. Low temperature spin wave dynamics in classical Heisenberg chains

    International Nuclear Information System (INIS)

    Heller, P.; Blume, M.

    1977-11-01

    A detailed and quantitative study of the low-temperature spin-wave dynamics was made for the classical Heisenberg-coupled chain using computer simulation. Results for the spin-wave damping rates and the renormalization of the spin-wave frequencies are presented and compared with existing predictions

  12. Fluctuating local field method probed for a description of small classical correlated lattices

    Science.gov (United States)

    Rubtsov, Alexey N.

    2018-05-01

    Thermal-equilibrated finite classical lattices are considered as a minimal model of the systems showing an interplay between low-energy collective fluctuations and single-site degrees of freedom. Standard local field approach, as well as classical limit of the bosonic DMFT method, do not provide a satisfactory description of Ising and Heisenberg small lattices subjected to an external polarizing field. We show that a dramatic improvement can be achieved within a simple approach, in which the local field appears to be a fluctuating quantity related to the low-energy degree(s) of freedom.

  13. Quantum versus classical dynamics in the optical centrifuge

    Science.gov (United States)

    Armon, Tsafrir; Friedland, Lazar

    2017-09-01

    The interplay between classical and quantum-mechanical evolution in the optical centrifuge (OC) is discussed. The analysis is based on the quantum-mechanical formalism starting from either the ground state or a thermal ensemble. Two resonant mechanisms are identified, i.e., the classical autoresonance and the quantum-mechanical ladder climbing, yielding different dynamics and rotational excitation efficiencies. The rotating-wave approximation is used to analyze the two resonant regimes in the associated dimensionless two-parameter space and calculate the OC excitation efficiency. The results show good agreement between numerical simulations and theory and are relevant to existing experimental setups.

  14. Classical dynamics of triatomic system: energized harmonic molecules

    International Nuclear Information System (INIS)

    Parr, C.A.; Kuppermann, A.; Porter, R.N.

    1976-01-01

    The dynamical assumptions underlying the Slater and RRK classical-mechanical theories of unimolecular reaction rates are investigated. The predictions of these theories for several nonlinear, triatomic, harmonically-bonded molecular models are compared with the results obtained from the integration of the classical equations of motion. The accuracy of the small-vibration and weak-coupling assumptions are found to break down at energies above about one quarter of a bond dissociation energy. Nonetheless, the small-vibration approximation predicts reaction frequencies in good agreement with the exact results for the models. The effects of rotation on intramolecular energy exchange are examined and found to be significant

  15. Young's moduli of carbon materials investigated by various classical molecular dynamics schemes

    Science.gov (United States)

    Gayk, Florian; Ehrens, Julian; Heitmann, Tjark; Vorndamme, Patrick; Mrugalla, Andreas; Schnack, Jürgen

    2018-05-01

    For many applications classical carbon potentials together with classical molecular dynamics are employed to calculate structures and physical properties of such carbon-based materials where quantum mechanical methods fail either due to the excessive size, irregular structure or long-time dynamics. Although such potentials, as for instance implemented in LAMMPS, yield reasonably accurate bond lengths and angles for several carbon materials such as graphene, it is not clear how accurate they are in terms of mechanical properties such as for instance Young's moduli. We performed large-scale classical molecular dynamics investigations of three carbon-based materials using the various potentials implemented in LAMMPS as well as the EDIP potential of Marks. We show how the Young's moduli vary with classical potentials and compare to experimental results. Since classical descriptions of carbon are bound to be approximations it is not astonishing that different realizations yield differing results. One should therefore carefully check for which observables a certain potential is suited. Our aim is to contribute to such a clarification.

  16. Classical mechanics systems of particles and Hamiltonian dynamics

    CERN Document Server

    Greiner, Walter

    2010-01-01

    This textbook Classical Mechanics provides a complete survey on all aspects of classical mechanics in theoretical physics. An enormous number of worked examples and problems show students how to apply the abstract principles to realistic problems. The textbook covers Newtonian mechanics in rotating coordinate systems, mechanics of systems of point particles, vibrating systems and mechanics of rigid bodies. It thoroughly introduces and explains the Lagrange and Hamilton equations and the Hamilton-Jacobi theory. A large section on nonlinear dynamics and chaotic behavior of systems takes Classical Mechanics to newest development in physics. The new edition is completely revised and updated. New exercises and new sections in canonical transformation and Hamiltonian theory have been added.

  17. Stability of molecular dynamics simulations of classical systems

    DEFF Research Database (Denmark)

    Toxværd, Søren

    2012-01-01

    The existence of a shadow Hamiltonian for discrete classical dynamics, obtained by an asymptotic expansion for a discrete symplectic algorithm, is employed to determine the limit of stability for molecular dynamics (MD) simulations with respect to the time-increment h of the discrete dynamics....... The investigation is based on the stability of the shadow energy, obtained by including the first term in the asymptotic expansion, and on the exact solution of discrete dynamics for a single harmonic mode. The exact solution of discrete dynamics for a harmonic potential with frequency ω gives a criterion...... for the limit of stability h ⩽ 2/ω. Simulations of the Lennard-Jones system and the viscous Kob-Andersen system show that one can use the limit of stability of the shadow energy or the stability criterion for a harmonic mode on the spectrum of instantaneous frequencies to determine the limit of stability of MD...

  18. Classical molecular dynamics simulation of electronically non-adiabatic processes.

    Science.gov (United States)

    Miller, William H; Cotton, Stephen J

    2016-12-22

    Both classical and quantum mechanics (as well as hybrids thereof, i.e., semiclassical approaches) find widespread use in simulating dynamical processes in molecular systems. For large chemical systems, however, which involve potential energy surfaces (PES) of general/arbitrary form, it is usually the case that only classical molecular dynamics (MD) approaches are feasible, and their use is thus ubiquitous nowadays, at least for chemical processes involving dynamics on a single PES (i.e., within a single Born-Oppenheimer electronic state). This paper reviews recent developments in an approach which extends standard classical MD methods to the treatment of electronically non-adiabatic processes, i.e., those that involve transitions between different electronic states. The approach treats nuclear and electronic degrees of freedom (DOF) equivalently (i.e., by classical mechanics, thereby retaining the simplicity of standard MD), and provides "quantization" of the electronic states through a symmetrical quasi-classical (SQC) windowing model. The approach is seen to be capable of treating extreme regimes of strong and weak coupling between the electronic states, as well as accurately describing coherence effects in the electronic DOF (including the de-coherence of such effects caused by coupling to the nuclear DOF). A survey of recent applications is presented to illustrate the performance of the approach. Also described is a newly developed variation on the original SQC model (found universally superior to the original) and a general extension of the SQC model to obtain the full electronic density matrix (at no additional cost/complexity).

  19. Methods of scientific calculation applied to classic and quantum description of the vibrational dynamics of chaotic systems. Application to the HO2 system; Metodos de calculo cientifico aplicados a la caracterizacion clasica y cuantica de la dinamica vibracional de sistemas caoticas. Aplicacion al sistema molecular HO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Gonzalez Giralda, C.

    2005-07-01

    The main objective of this thesis is to search for points of correspondence between the classic and quantum behavior of the dynamics of non-rigid molecular system HO2 (Hidroperoxil Radix), and too, the study of the manifestation mode as the regularity than the ergodicity from the point of view of the classical and quantum mechanics laws. (Author)

  20. Mathematica for Theoretical Physics Classical Mechanics and Nonlinear Dynamics

    CERN Document Server

    Baumann, Gerd

    2005-01-01

    Mathematica for Theoretical Physics: Classical Mechanics and Nonlinear Dynamics This second edition of Baumann's Mathematica® in Theoretical Physics shows readers how to solve physical problems and deal with their underlying theoretical concepts while using Mathematica® to derive numeric and symbolic solutions. Each example and calculation can be evaluated by the reader, and the reader can change the example calculations and adopt the given code to related or similar problems. The second edition has been completely revised and expanded into two volumes: The first volume covers classical mechanics and nonlinear dynamics. Both topics are the basis of a regular mechanics course. The second volume covers electrodynamics, quantum mechanics, relativity, and fractals and fractional calculus. New examples have been added and the representation has been reworked to provide a more interactive problem-solving presentation. This book can be used as a textbook or as a reference work, by students and researchers alike. A...

  1. Comparative classical and 'ab initio' molecular dynamics study of molten and glassy germanium dioxide

    International Nuclear Information System (INIS)

    Hawlitzky, M; Horbach, J; Binder, K; Ispas, S; Krack, M

    2008-01-01

    A molecular dynamics (MD) study of the static and dynamic properties of molten and glassy germanium dioxide is presented. The interactions between the atoms are modeled by the classical pair potential proposed by Oeffner and Elliott (OE) (1998 Phys. Rev. B 58 14791). We compare our results to experiments and previous simulations. In addition, an 'ab initio' method, the so-called Car-Parrinello molecular dynamics (CPMD), is applied to check the accuracy of the structural properties, as obtained by the classical MD simulations with the OE potential. As in a similar study for SiO 2 , the structure predicted by CPMD is only slightly softer than that resulting from the classical MD. In contrast to earlier simulations, both the static structure and dynamic properties are in very good agreement with pertinent experimental data. MD simulations with the OE potential are also used to study the relaxation dynamics. As previously found for SiO 2 , for high temperatures the dynamics of molten GeO 2 is compatible with a description in terms of mode coupling theory

  2. Classical and relativistic dynamics of supersolids: variational principle

    International Nuclear Information System (INIS)

    Peletminskii, A S

    2009-01-01

    We present a phenomenological Lagrangian and Poisson brackets for obtaining nondissipative hydrodynamic theory of supersolids. A Lagrangian is constructed on the basis of unification of the principles of non-equilibrium thermodynamics and classical field theory. The Poisson brackets, governing the dynamics of supersolids, are uniquely determined by the invariance requirement of the kinematic part of the found Lagrangian. The generalization of Lagrangian is discussed to include the dynamics of vortices. The obtained equations of motion do not account for any dynamic symmetry associated with Galilean or Lorentz invariance. They can be reduced to the original Andreev-Lifshitz equations to require Galilean invariance. We also present a relativistic-invariant supersolid hydrodynamics, which might be useful in astrophysical applications

  3. The classical and quantum dynamics of molecular spins on graphene

    Science.gov (United States)

    Cervetti, Christian; Rettori, Angelo; Pini, Maria Gloria; Cornia, Andrea; Repollés, Ana; Luis, Fernando; Dressel, Martin; Rauschenbach, Stephan; Kern, Klaus; Burghard, Marko; Bogani, Lapo

    2016-02-01

    Controlling the dynamics of spins on surfaces is pivotal to the design of spintronic and quantum computing devices. Proposed schemes involve the interaction of spins with graphene to enable surface-state spintronics and electrical spin manipulation. However, the influence of the graphene environment on the spin systems has yet to be unravelled. Here we explore the spin-graphene interaction by studying the classical and quantum dynamics of molecular magnets on graphene. Whereas the static spin response remains unaltered, the quantum spin dynamics and associated selection rules are profoundly modulated. The couplings to graphene phonons, to other spins, and to Dirac fermions are quantified using a newly developed model. Coupling to Dirac electrons introduces a dominant quantum relaxation channel that, by driving the spins over Villain’s threshold, gives rise to fully coherent, resonant spin tunnelling. Our findings provide fundamental insight into the interaction between spins and graphene, establishing the basis for electrical spin manipulation in graphene nanodevices.

  4. CLASSICS

    Indian Academy of Sciences (India)

    2013-11-11

    Nov 11, 2013 ... Polanyi's classic paper, co-authored by Henry Eyring, reproduced in this ... spatial conf guration of the atoms in terms of the energy function of the diatomic .... The present communication deals with the construction of such .... These three contributions are complemented by a fourth term if one takes into.

  5. Description of classical and quantum interference in view of the concept of flow line

    OpenAIRE

    Davidovic, M.; Sanz, A. S.; Bozic, M.

    2015-01-01

    © 2015, Springer Science+Business Media New York. Bohmian mechanics, a hydrodynamic formulation of quantum mechanics, relies on the concept of trajectory, which evolves in time in compliance with dynamical information conveyed by the wave function. Here, this appealing idea is considered to analyze both classical and quantum interference, thus providing an alternative and more intuitive framework to understand the time evolution of waves either in terms of the flow of energy (for instance, fo...

  6. Classically dynamical behaviour of a nucleon in heavy nuclei

    International Nuclear Information System (INIS)

    Gu Jianzhong; Zhao Enguang; Zong Hongshi; Zhuo Yizhong; Wu Xizhen

    1998-01-01

    Within the framework of the two-center shell model the classically dynamical behaviour of a nucleon in heavy nuclei is investigated systematically with the change of nuclear shape parameters for the first time. It is found that as long as the nucleonic energy 0is appreciably higher than the height of the potential barrier there is a good quantum-classical correspondence of nucleonic regular (chaotic) motion. Thus, Bohigas, Giannoni and Schmit conjecture is confirmed once again. We find that the difference between the potential barrier for prolate nuclei and that for oblate ones is reponsible for the energy-dependence difference between the nucleonic chaotic dynamics for prolate nuclei and that for oblate ones. In addition, it is suggested that nuclear dissipation is shape-dependent, and strong nuclear dissipation can be expected for medium or large separations in the presence of a considerable neck deformation built on a pronounced octupole-like deformation, which provides us a dynamical understanding of nuclear shape dependence of nuclear dissipation. (orig.)

  7. Non-classical solutions of a continuum model for rock descriptions

    Directory of Open Access Journals (Sweden)

    Mikhail A. Guzev

    2014-06-01

    Full Text Available The strain-gradient and non-Euclidean continuum theories are employed for construction of non-classical solutions of continuum models. The linear approximation of both models' results in identical structures in terms of their kinematic and stress characteristics. The solutions obtained in this study exhibit a critical behaviour with respect to the external loading parameter. The conclusions are obtained based on an investigation of the solution for the scalar curvature in the non-Euclidean continuum theory. The proposed analysis enables us to use different theoretical approaches for description of rock critical behaviour under different loading conditions.

  8. Gauge fixing and classical dynamical r-matrices in (2+1)-gravity

    International Nuclear Information System (INIS)

    Schoenfeld, Torsten

    2012-01-01

    We apply the Dirac gauge fixing procedure to the combinatorial description of the moduli space of flat ISO(2,1)-connections. This is motivated by two goals: one originates from physics while the other is of a mathematical nature. The first goal is to investigate the application of gauge fixing in Lorentzian (2+1)-gravity with vanishing cosmological constant, whose phase space is closely related to the moduli space of flat ISO(2,1)-connections. To this end, we first show that specifying gauge fixing conditions amounts to introducing an observer into the theory. Then we determine explicit expressions for the Dirac brackets of specific sets of gauge fixing conditions and give a physical interpretation of the results in terms of the geometry of spacetimes and their effective symmetries. To investigate the mathematical structures underlying the Dirac gauge fixing procedure we then consider general gauge fixing conditions. We first show that the resulting Dirac brackets are in one-to-one correspondence with solutions of the classical dynamical Yang-Baxter equation. We then analyze the relation between the Dirac brackets associated with two different sets of gauge fixing conditions. We find that this relation is given by the action of certain dynamical Poincare transformations which generalize the gauge transformations of classical dynamical r-matrices. Using these transformations, we give a classification of all resulting Dirac brackets and the associated solutions of the classical dynamical Yang-Baxter equation.

  9. Gauge fixing and classical dynamical r-matrices in (2+1)-gravity

    Energy Technology Data Exchange (ETDEWEB)

    Schoenfeld, Torsten

    2012-11-20

    We apply the Dirac gauge fixing procedure to the combinatorial description of the moduli space of flat ISO(2,1)-connections. This is motivated by two goals: one originates from physics while the other is of a mathematical nature. The first goal is to investigate the application of gauge fixing in Lorentzian (2+1)-gravity with vanishing cosmological constant, whose phase space is closely related to the moduli space of flat ISO(2,1)-connections. To this end, we first show that specifying gauge fixing conditions amounts to introducing an observer into the theory. Then we determine explicit expressions for the Dirac brackets of specific sets of gauge fixing conditions and give a physical interpretation of the results in terms of the geometry of spacetimes and their effective symmetries. To investigate the mathematical structures underlying the Dirac gauge fixing procedure we then consider general gauge fixing conditions. We first show that the resulting Dirac brackets are in one-to-one correspondence with solutions of the classical dynamical Yang-Baxter equation. We then analyze the relation between the Dirac brackets associated with two different sets of gauge fixing conditions. We find that this relation is given by the action of certain dynamical Poincare transformations which generalize the gauge transformations of classical dynamical r-matrices. Using these transformations, we give a classification of all resulting Dirac brackets and the associated solutions of the classical dynamical Yang-Baxter equation.

  10. Semi-classical description of Rydberg atoms in strong, single-cycle electromagnetic pulses

    International Nuclear Information System (INIS)

    Jensen, R.V.; Sanders, M.M.

    1993-01-01

    Recent experimental measurements of the excitation and ionization of Rydberg atoms by single-cycle, electromagnetic pulses have revealed a variety of novel features. Because many quantum states are strongly coupled by the broadband radiation in the short pulse, the traditional methods of quantum mechanics are inadequate to account for the experimental results. We have therefore developed a semi-classical description of the interaction of both hydrogenic and non-hydrogenic atoms with single-cycle pulses of intense, electromagnetic radiation which is based on the strong correspondence theory of Percival and Richards. This theory, which was originally introduced for the description of strong atomic collisions, accounts for some of the surprising features of the experimental measurements and provides new predictions for future experimental studies

  11. Classical and macroquantum dynamics of charged particles in a magnetic field

    International Nuclear Information System (INIS)

    Varma, R.K.

    2003-01-01

    The investigations relating to the dynamics of charged particles in a magnetic field carried out over more than 40 years have been reviewed with special reference to the problem of nonadiabaticity due to field inhomogeneity, and time dependence. A detailed overview is presented of the standard approaches to one of the main problems namely the determination of the residence times of charged particles in an adiabatic magnetic trap which involves nonadiabaticity in a crucial way. In a major departure from the standard approach, a new paradigm described here as 'macroquantum dynamics' was advanced by the author to address the problem of residence times. The evolution and development of this new paradigm is next presented as the main focus of the review. This consists of a probability amplitude Schroedinger-like formalism for the classical macrodomain, which has been shown to be a description of the system in the correspondence limit of large Landau quantum numbers. It is demonstrated that this represents a remarkable persistence of matter wave behaviour well into the classical macrodomain, leading to unexpected experimental consequences. Experimental results confirming some of the spectacular predictions of this formalism are presented. These refer to the existence of macroscopic matter wave interference phenomena and the observation of the curl-free vector potential a la Aharonov-Bohm in the macrodomain. The problem of the nonadiabatic leakage of particles from an adiabatic trap takes the appearance here of the quantum-like tunneling of the adiabatic potential. The multiplicity of residence times predicted by the set of Schroedinger-like equations have been well confirmed by experiments. A critical comparison is finally presented of the classical vs. macroquantum description of the system in the macrodomain. The new paradigm thus represents an entirely new and unexpected manifestation of quantum dynamics in the classical macrodomain

  12. Feedback Control Of Dynamical Instabilities In Classical Lasers And Fels

    CERN Document Server

    Bielawski, S; Szwaj, C

    2005-01-01

    Dynamical instabilities lead to unwanted full-scale power oscillations in many classical lasers and FEL oscillators. For a long time, applications requiring stable operation were typically performed by working outside the problematic parameter regions. A breakthrough occurred in the nineties [1], when emphasis was made on the practical importance of unstable states (stationary or periodic) that coexist with unwanted oscillatory states. Indeed, although not observable in usual experiments, unstable states can be stabilized, using a feedback control involving arbitrarily small perturbations of a parameter. This observation stimulated a set of works leading to successful suppression of dynamical instabilities (initially chaos) in lasers, sometimes with surprisingly simple feedback devices [2]. We will review a set of key results, including in particular the recent works on the stabilization of mode-locked lasers, and of the super-ACO, ELETTRA and UVSOR FELs [3].

  13. Information dynamics and open systems classical and quantum approach

    CERN Document Server

    Ingarden, R S; Ohya, M

    1997-01-01

    This book aims to present an information-theoretical approach to thermodynamics and its generalisations On the one hand, it generalises the concept of `information thermodynamics' to that of `information dynamics' in order to stress applications outside thermal phenomena On the other hand, it is a synthesis of the dynamics of state change and the theory of complexity, which provide a common framework to treat both physical and nonphysical systems together Both classical and quantum systems are discussed, and two appendices are included to explain principal definitions and some important aspects of the theory of Hilbert spaces and operator algebras The concept of higher-order temperatures is explained and applied to biological and linguistic systems The theory of open systems is presented in a new, much more general form Audience This volume is intended mainly for theoretical and mathematical physicists, but also for mathematicians, experimental physicists, physical chemists, theoretical biologists, communicat...

  14. Classical and quantum dynamics of driven elliptical billiards

    Energy Technology Data Exchange (ETDEWEB)

    Lenz, Florian

    2009-12-09

    Subject of this thesis is the investigation of the classical dynamics of the driven elliptical billiard and the development of a numerical method allowing the propagation of arbitrary initial states in the quantum version of the system. In the classical case, we demonstrate that there is Fermi acceleration in the driven billiard. The corresponding transport process in momentum space shows a surprising crossover from sub- to normal diffusion. This crossover is not parameter induced, but rather occurs dynamically in the evolution of the ensemble. The four-dimensional phase space is analyzed in depth, especially how its composition changes in different velocity regimes. We show that the stickiness properties, which eventually determine the diffusion, are intimately connected with this change of the composition of the phase space with respect to velocity. In the course of the evolution, the accelerating ensemble thus explores regions of varying stickiness, leading to the mentioned crossover in the diffusion. In the quantum case, a series of transformations tailored to the elliptical billiard is applied to circumvent the time-dependent Dirichlet boundary conditions. By means of an expansion ansatz, this eventually yields a large system of coupled ordinary differential equations, which can be solved by standard techniques. (orig.)

  15. Classical and quantum dynamics of driven elliptical billiards

    International Nuclear Information System (INIS)

    Lenz, Florian

    2009-01-01

    Subject of this thesis is the investigation of the classical dynamics of the driven elliptical billiard and the development of a numerical method allowing the propagation of arbitrary initial states in the quantum version of the system. In the classical case, we demonstrate that there is Fermi acceleration in the driven billiard. The corresponding transport process in momentum space shows a surprising crossover from sub- to normal diffusion. This crossover is not parameter induced, but rather occurs dynamically in the evolution of the ensemble. The four-dimensional phase space is analyzed in depth, especially how its composition changes in different velocity regimes. We show that the stickiness properties, which eventually determine the diffusion, are intimately connected with this change of the composition of the phase space with respect to velocity. In the course of the evolution, the accelerating ensemble thus explores regions of varying stickiness, leading to the mentioned crossover in the diffusion. In the quantum case, a series of transformations tailored to the elliptical billiard is applied to circumvent the time-dependent Dirichlet boundary conditions. By means of an expansion ansatz, this eventually yields a large system of coupled ordinary differential equations, which can be solved by standard techniques. (orig.)

  16. General classical and quantum-mechanical description of magnetic resonance: an application to electric-dipole-moment experiments

    Energy Technology Data Exchange (ETDEWEB)

    Silenko, Alexander J. [Belarusian State University, Research Institute for Nuclear Problems, Minsk (Belarus); Joint Institute for Nuclear Research, Bogoliubov Laboratory of Theoretical Physics, Dubna (Russian Federation)

    2017-05-15

    A general theoretical description of a magnetic resonance is presented. This description is necessary for a detailed analysis of spin dynamics in electric-dipole-moment experiments in storage rings. General formulas describing a behavior of all components of the polarization vector at the magnetic resonance are obtained for an arbitrary initial polarization. These formulas are exact on condition that the nonresonance rotating field is neglected. The spin dynamics is also calculated at frequencies far from resonance with allowance for both rotating fields. A general quantum-mechanical analysis of the spin evolution at the magnetic resonance is fulfilled and the full agreement between the classical and quantum-mechanical approaches is shown. Quasimagnetic resonances for particles and nuclei moving in noncontinuous perturbing fields of accelerators and storage rings are considered. Distinguishing features of quasimagnetic resonances in storage ring electric-dipole-moment experiments are investigated in detail. The exact formulas for the effect caused by the electric dipole moment are derived. The difference between the resonance effects conditioned by the rf electric-field flipper and the rf Wien filter is found and is calculated for the first time. The existence of this difference is crucial for the establishment of a consent between analytical derivations and computer simulations and for checking spin tracking programs. The main systematical errors are considered. (orig.)

  17. Classical description of the electron capture to the continuum cusp formation in ion-atom collisions

    International Nuclear Information System (INIS)

    Illescas, Clara; Pons, B.; Riera, A.

    2002-01-01

    Classical calculations are used to describe the dynamics of the electron capture to the continuum (ECC) cusp formation in H + +He collisions. We illustrate the frontier character of the ECC electrons between capture and ionization, and confirm that it is a temporary capture, through projectile focusing, that is responsible for the ECC cusp. Furthermore, the cusp is not a divergence smoothed by the experiment, and is slightly shifted from the impact-velocity value because of the residual pull from the target after ionization. This shift is larger the smaller the nuclear velocity

  18. Semi-classical description of matter wave interferometers and hybrid quantum systems

    Energy Technology Data Exchange (ETDEWEB)

    Schneider, Mathias

    2015-02-16

    This work considers the semi-classical description of two applications involving cold atoms. This is, on one hand, the behavior of a BOSE-EINSTEIN condensate in hybrid systems, i.e. in contact with a microscopic object (carbon nanotubes, fullerenes, etc.). On the other, the evolution of phase space distributions in matter wave interferometers utilizing ray tracing methods was discussed. For describing condensates in hybrid systems, one can map the GROSS-PITAEVSKII equation, a differential equation in the complex-valued macroscopic wave function, onto a system of two differential equations in density and phase. Neglecting quantum dispersion, one obtains a semiclassical description which is easily modified to incorporate interactions between condensate and microscopical object. In our model, these interactions comprise attractive forces (CASIMIR-POLDER forces) and loss of condensed atoms due to inelastic collisions at the surface of the object. Our model exhibited the excitation of sound waves that are triggered by the object's rapid immersion, and spread across the condensate thereafter. Moreover, local particle loss leads to a shrinking of the bulk condensate. We showed that the total number of condensed particles is decreasing potentially in the beginning (large condensate, strong mean field interaction), while it decays exponentially in the long-time limit (small condensate, mean field inetraction negligible). For representing the physics of matter wave interferometers in phase space, we utilized the WIGNER function. In semi-classical approximation, which again consists in ignoring the quantum dispersion, this representation is subject to the same equation of motion as classical phase space distributions, i.e. the LIOUVILLE equation. This implies that time evolution of theWIGNER function follows a phase space flow that consists of classical trajectories (classical transport). This means, for calculating a time-evolved distribution, one has know the initial

  19. Quantum and classical dynamics in biologically inspired systems

    International Nuclear Information System (INIS)

    Guerreschi, G.

    2012-01-01

    Quantum biology is an emerging field in which traditional believes and paradigms are under examination. Typically, quantum effects are witnessed inside quantum optics or atomic physics laboratories in systems which are kept under control and isolated from any noise source by means of very advanced technology. Biological systems exhibit opposite characteristics: They are usually constituted of macromolecules continuously exposed to a warm and wet environment, well beyond our control; but at the same time, they operate far away from equilibrium. Recently, the experimental observation of excitonic coherence in photosynthetic complexes has con firmed that, in non-equilibrium scenarios, quantum phenomena can survive even in presence of a noisy environment. The challenge faced by the ongoing research is twofold: On one side, considering biological molecules as effective nanomachines, one has to address questions of principle regarding their design and functioning; on the other side, one has to investigate real systems which are experimentally accessible and identify such features in these concrete scenarios. The present thesis contributes to both of these aspects. In Part I, we demonstrate how entanglement can be persistently generated even under unfavorable environmental conditions. The physical mechanism is modeled after the idea of conformational changes, and it relies on the interplay of classical oscillations of large structures with the quantum dynamics of a few interacting degrees of freedom. In a similar context, we show that the transfer of an excitation through a linear chain of sites can be enhanced when the inter-site distances oscillate periodically. This enhancement is present even in comparison with the static con figuration which is optimal in the classical case and, therefore, it constitutes a clear signature of the underlying quantum dynamics. In Part II of this thesis, we study the radical pair mechanism from the perspective of quantum control and

  20. Rapid learning dynamics in individual honeybees during classical conditioning

    Directory of Open Access Journals (Sweden)

    Evren ePamir

    2014-09-01

    Full Text Available Associative learning in insects has been studied extensively by a multitude of classical conditioning protocols. However, so far little emphasis has been put on the dynamics of learning in individuals. The honeybee is a well-established animal model for learning and memory. We here studied associative learning as expressed in individual behavior based on a large collection of data on olfactory classical conditioning (25 datasets, 3,298 animals. We show that the group-averaged learning curve and memory retention score confound three attributes of individual learning: the ability or inability to learn a given task, the generally fast acquisition of a conditioned response in learners, and the high stability of the conditioned response during consecutive training and memory retention trials. We reassessed the prevailing view that more training results in better memory performance and found that 24h memory retention can be indistinguishable after single-trial and multiple-trial conditioning in individuals. We explain how inter-individual differences in learning can be accommodated within the Rescorla-Wagner theory of associative learning. In both data-analysis and modeling we demonstrate how the conflict between population-level and single-animal perspectives on learning and memory can be disentangled.

  1. Rapid learning dynamics in individual honeybees during classical conditioning.

    Science.gov (United States)

    Pamir, Evren; Szyszka, Paul; Scheiner, Ricarda; Nawrot, Martin P

    2014-01-01

    Associative learning in insects has been studied extensively by a multitude of classical conditioning protocols. However, so far little emphasis has been put on the dynamics of learning in individuals. The honeybee is a well-established animal model for learning and memory. We here studied associative learning as expressed in individual behavior based on a large collection of data on olfactory classical conditioning (25 datasets, 3298 animals). We show that the group-averaged learning curve and memory retention score confound three attributes of individual learning: the ability or inability to learn a given task, the generally fast acquisition of a conditioned response (CR) in learners, and the high stability of the CR during consecutive training and memory retention trials. We reassessed the prevailing view that more training results in better memory performance and found that 24 h memory retention can be indistinguishable after single-trial and multiple-trial conditioning in individuals. We explain how inter-individual differences in learning can be accommodated within the Rescorla-Wagner theory of associative learning. In both data-analysis and modeling we demonstrate how the conflict between population-level and single-animal perspectives on learning and memory can be disentangled.

  2. A course in mathematical physics 1 and 2 classical dynamical systems and classical field theory

    CERN Document Server

    Thirring, Walter

    1992-01-01

    The last decade has seen a considerable renaissance in the realm of classical dynamical systems, and many things that may have appeared mathematically overly sophisticated at the time of the first appearance of this textbook have since become the everyday tools of working physicists. This new edition is intended to take this development into account. I have also tried to make the book more readable and to eradicate errors. Since the first edition already contained plenty of material for a one­ semester course, new material was added only when some of the original could be dropped or simplified. Even so, it was necessary to expand the chap­ ter with the proof of the K-A-M Theorem to make allowances for the cur­ rent trend in physics. This involved not only the use of more refined mathe­ matical tools, but also a reevaluation of the word "fundamental. " What was earlier dismissed as a grubby calculation is now seen as the consequence of a deep principle. Even Kepler's laws, which determine the radii of the ...

  3. Classical and quantum molecular dynamics in NMR spectra

    CERN Document Server

    Szymański, Sławomir

    2018-01-01

    The book provides a detailed account of how condensed-phase molecular dynamics are reflected in the line shapes of NMR spectra. The theories establishing connections between random, time-dependent molecular processes and lineshape effects are exposed in depth. Special emphasis is placed on the theoretical aspects, involving in particular intermolecular processes in solution, and molecular symmetry issues. The Liouville super-operator formalism is briefly introduced and used wherever it is beneficial for the transparency of presentation. The proposed formal descriptions of the discussed problems are sufficiently detailed to be implemented on a computer. Practical applications of the theory in solid- and liquid-phase studies are illustrated with appropriate experimental examples, exposing the potential of the lineshape method in elucidating molecular dynamics NMR-observable molecular phenomena where quantization of the spatial nuclear degrees of freedom is crucial are addressed in the last part of the book. As ...

  4. Particle physics and dark energy. Beyond classical dynamics

    International Nuclear Information System (INIS)

    Garny, Mathias

    2008-01-01

    In this work, quantum corrections to classical equations of motion are investigated for dynamical models of dark energy featuring a time-evolving quintessence scalar field. Employing effective quantum field theory, the robustness of tracker quintessence potentials against quantum corrections as well as their impact on cosmological observables are discussed. Furthermore, it is demonstrated that a rolling quintessence field can also play an important role for baryogenesis in the early universe. The macroscopic time-evolution of scalar quantum fields can be described from first principles within nonequilibrium quantum field theory based on Kadanoff-Baym equations derived from the 2PI effective action. A framework for the nonperturbative renormalization of Kadanoff-Baym equations is provided. Renormalized Kadanoff-Baym equations are proposed and their finiteness is shown for a special case. (orig.)

  5. Particle physics and dark energy. Beyond classical dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Garny, Mathias

    2008-10-24

    In this work, quantum corrections to classical equations of motion are investigated for dynamical models of dark energy featuring a time-evolving quintessence scalar field. Employing effective quantum field theory, the robustness of tracker quintessence potentials against quantum corrections as well as their impact on cosmological observables are discussed. Furthermore, it is demonstrated that a rolling quintessence field can also play an important role for baryogenesis in the early universe. The macroscopic time-evolution of scalar quantum fields can be described from first principles within nonequilibrium quantum field theory based on Kadanoff-Baym equations derived from the 2PI effective action. A framework for the nonperturbative renormalization of Kadanoff-Baym equations is provided. Renormalized Kadanoff-Baym equations are proposed and their finiteness is shown for a special case. (orig.)

  6. Classical photodissociation dynamics with Bohr quantization: Application to the fragmentation of a van der Waals cluster

    International Nuclear Information System (INIS)

    Arbelo-González, W.; Bonnet, L.; Larrégaray, P.; Rayez, J.-C.; Rubayo-Soneira, J.

    2012-01-01

    Graphical abstract: A recent classical description of photodissociation dynamics in a quantum spirit is applied for the first time to a realistic process, the fragmentation of NeBr 2 . Highlights: ► The photo-dissociation of NeBr 2 is studied by means of two approaches. ► The first is the standard classical one with Gaussian binning. ► The second is a new method applied for the first time to a realistic system. ► The new method leads to exactly the same results as the standard one. ► However, it requires about 10 times less trajectories in the present case. - Abstract: The recent classical dynamical approach of photodissociations with Bohr quantization [L. Bonnet, J. Chem. Phys. 133 (2010) 174108] is applied for the first time to a realistic process, the photofragmentation of the van der Waals cluster NeBr 2 . We illustrate the fact that this approach, formally equivalent to the standard one, may be numerically much more efficient.

  7. Foldy-Wouthuysen transformations for the classical relativistic electron. Non grassmannian description

    International Nuclear Information System (INIS)

    Pupasov-Maksimov, Andrey; Deriglazov, Alexei

    2012-01-01

    Full text: We consider a classical model of the relativistic electron proposed by A. Deriglazov in Phys. Lett. A 376 (2012) 309-313. Though this model contains only bosonic variables, its quantization leads to the Dirac equation and one-particle relativistic quantum mechanics of the electron. There are constraints and gauge symmetries, therefore 18 initial variables of the model {x μ , p μ , ω A , π A }, μ is an element of (0,4), A is an element of (0,5) do not correspond to the observable quantities. There are 10 physical degrees of freedom implying another set of 10 gauge invariant variables which will be interpreted as physically observable quantities. On the other hand, to have a consistent one-particle relativistic quantum mechanics one has to consider only even operators which do not mix quantum states with positive and negative energy states. Such separation can be obtained with the Foldy-Wouthuysen transformation and leads to the Foldy-Wouthuysen representation with new operators for coordinates and spin (so-called Newton-Wigner coordinates). In the present work we match these to pictures by comparing the choice of the gauge invariant classical variables and the transition to the even operators in the quantum mechanics. We study different canonical transformations of this classical model in order to separate the set of observable quantities from variables with ambiguous dynamics. The constraints of the model in the case of free particle can be chosen in such a way that the Dirac brackets coincide with the Poisson brackets. This choice significantly simplify calculations of transformed variables. Moreover, new variables are canonical variables by construction. It is shown that the following generator of an infinitesimal canonical transformation S=1/2J 5j p j A(p 2 ), can be associated with the Foldy-Wouthuysen transformation. Thus we obtain a classical analog of the Foldy- Wouthuysen transformation. Moreover, the gauge invariant variables in the

  8. On the description of classical Einstein relativistic two-particle systems

    International Nuclear Information System (INIS)

    Aaberge, T.

    1978-01-01

    The author starts by considering the system of one free particle, and gives a sufficiently general description of this system to include the center of mass of systems of several particles. He then passes to the system of two particles. The coordinates separating the center of mass and the internal system are defined and the dynamics discussed. Finally the author outlines the construction of a more restrictive two-particle theory, and studies some consequences of the definition of a particle in an external field as a two-particle system in the limit where the mass of one of the particles becomes infinite. (Auth.)

  9. Cleaning graphene: A first quantum/classical molecular dynamics approach

    Energy Technology Data Exchange (ETDEWEB)

    Delfour, L.; Magaud, L., E-mail: emilie.despiau-pujo@cea.fr, E-mail: laurence.magaud@grenoble.cnrs.fr [Institut Néel, CNRS/Université Grenoble Alpes, 25 Avenue des Martyrs, 38054 Grenoble (France); Davydova, A.; Despiau-Pujo, E., E-mail: emilie.despiau-pujo@cea.fr, E-mail: laurence.magaud@grenoble.cnrs.fr; Cunge, G. [LTM, CNRS/Université Grenoble Alpes/CEA, 17 Avenue des Martyrs, 38054 Grenoble (France); Graves, D. B. [Department of Chemical and Biomolecular Engineering, University of California at Berkeley, Berkeley, California 94720 (United States)

    2016-03-28

    Graphene outstanding properties created a huge interest in the condensed matter community and unprecedented fundings at the international scale in the hope of application developments. Recently, there have been several reports of incomplete removal of the polymer resists used to transfer as-grown graphene from one substrate to another, resulting in altered graphene transport properties. Finding a large-scale solution to clean graphene from adsorbed residues is highly desirable and one promising possibility would be to use hydrogen plasmas. In this spirit, we couple here quantum and classical molecular dynamics simulations to explore the kinetic energy ranges required by atomic hydrogen to selectively etch a simple residue—a CH{sub 3} group—without irreversibly damaging the graphene. For incident energies in the 2–15 eV range, the CH{sub 3} radical can be etched by forming a volatile CH{sub 4} compound which leaves the surface, either in the CH{sub 4} form or breaking into CH{sub 3} + H fragments, without further defect formation. At this energy, adsorption of H atoms on graphene is possible and further annealing will be required to recover pristine graphene.

  10. Dynamics of a discoordination game with classical and quantum correlations

    International Nuclear Information System (INIS)

    Oezdemir, Sahin Kaya; Shimamura, Junichi; Morikoshi, Fumiaki; Imoto, Nobuyuki

    2004-01-01

    Effects of classical/quantum correlations and operations in simultaneous move games are analyzed using a discoordination game, known as Samaritan's dilemma, in which there is no Nash equilibrium (NE) when played with classical pure strategies. We show that although the dilemma can be resolved with quantum operations provided that there is a shared classically correlated state between the players, it is only in the presence of entanglement that the players can receive the highest possible payoff sums

  11. Classical and quantum dynamics of a perfect fluid scalar-metric cosmology

    International Nuclear Information System (INIS)

    Vakili, Babak

    2010-01-01

    We study the classical and quantum models of a Friedmann-Robertson-Walker (FRW) cosmology, coupled to a perfect fluid, in the context of the scalar-metric gravity. Using the Schutz' representation for the perfect fluid, we show that, under a particular gauge choice, it may lead to the identification of a time parameter for the corresponding dynamical system. It is shown that the evolution of the universe based on the classical cosmology represents a late time power law expansion coming from a big-bang singularity in which the scale factor goes to zero while the scalar field blows up. Moreover, this formalism gives rise to a Schroedinger-Wheeler-DeWitt (SWD) equation for the quantum-mechanical description of the model under consideration, the eigenfunctions of which can be used to construct the wave function of the universe. We use the resulting wave function in order to investigate the possibility of the avoidance of classical singularities due to quantum effects by means of the many-worlds and ontological interpretation of quantum cosmology.

  12. Holographic description of 2D conformal block in semi-classical limit

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Bin [Department of Physics and State Key Laboratory of Nuclear Physics and Technology,Peking University, 5 Yiheyuan Rd, Beijing 100871 (China); Collaborative Innovation Center of Quantum Matter,5 Yiheyuan Rd, Beijing 100871 (China); Center for High Energy Physics, Peking University, 5 Yiheyuan Rd, Beijing 100871 (China); Wu, Jie-qiang [Department of Physics and State Key Laboratory of Nuclear Physics and Technology,Peking University, 5 Yiheyuan Rd, Beijing 100871 (China); Zhang, Jia-ju [Theoretical Physics Division, Institute of High Energy Physics,Chinese Academy of Sciences, 19B Yuquan Rd, Beijing 100049 (China); Theoretical Physics Center for Science Facilities, Chinese Academy of Sciences,19B Yuquan Rd, Beijing 100049 (China)

    2016-10-20

    In this paper, we study the holographic descriptions of the conformal block of heavy operators in two-dimensional large c conformal field theory. We consider the case that the operators are pairwise inserted such that the distance between the operators in a pair is much smaller than the others. In this case, each pair of heavy operators creates a conical defect in the bulk. We propose that the conformal block is dual to the on-shell action of three dimensional geometry with conical defects in the semi-classical limit. We show that the variation of the on-shell action with respect to the conical angle is equal to the length of the corresponding conical defect. We derive this differential relation on the conformal block in the field theory by introducing two extra light operators as both the probe and the perturbation. Our study also suggests that the area law of the holographic Rényi entropy must holds for a large class of states generated by a finite number of heavy operators insertion.

  13. Symbolic dynamics and description of complexity

    International Nuclear Information System (INIS)

    Hao Bailin.

    1992-10-01

    Symbolic dynamics provides a general framework to describe complexity of dynamical behaviour. After a discussion of the state of the filed special emphasis will be made on the role of transfer matrix (the Stefan matrix) both in deriving the grammar from known symbolic dynamics and in extracting the rules from experimental data. The block structure of the Stefan matrix may serve as another indicator of complexity of the associated dynamics. (author). 33 refs, 6 figs

  14. The use of Wigner transformation for the description of the classical aspects of the quantum systems

    International Nuclear Information System (INIS)

    Baran, V.

    1990-01-01

    The mutual relation between the classical phase space and the Hilbert space of operators are explicitly written down.In particular, the Wigner transformation maps the Hilbert space onto the classical space of functions defined on two dimensional manifold. (Author)

  15. Quantum level dynamics as classical relaxation towards equilibrium

    Energy Technology Data Exchange (ETDEWEB)

    Haake, F; Kus, M

    1988-08-01

    We consider the transition from untypical to generic level fluctuations in quantum systems. An important example is the change from level clustering to level repulsion, a frequently observed quantum signature of the development of chaos in the classical limit. We argue that such transitions to genericity can be understood as analogues of equilibration processes in classical many-particle systems.

  16. A classical appraisal of quantum definitions of non-Markovian dynamics

    International Nuclear Information System (INIS)

    Vacchini, Bassano

    2012-01-01

    We consider the issue of non-Markovianity of a quantum dynamics starting from a comparison with the classical definition of Markovian processes. We point to the fact that two sufficient but not necessary signatures of non-Markovianity of a classical process find their natural quantum counterpart in recently introduced measures of quantum non-Markovianity. This behaviour is analysed in detail for quantum dynamics which can be built taking as input a class of classical processes. (paper)

  17. Statistical and dynamical remastering of classic exoplanet systems

    Science.gov (United States)

    Nelson, Benjamin Earl

    The most powerful constraints on planet formation will come from characterizing the dynamical state of complex multi-planet systems. Unfortunately, with that complexity comes a number of factors that make analyzing these systems a computationally challenging endeavor: the sheer number of model parameters, a wonky shaped posterior distribution, and hundreds to thousands of time series measurements. In this dissertation, I will review our efforts to improve the statistical analyses of radial velocity (RV) data and their applications to some renown, dynamically complex exoplanet system. In the first project (Chapters 2 and 4), we develop a differential evolution Markov chain Monte Carlo (RUN DMC) algorithm to tackle the aforementioned difficult aspects of data analysis. We test the robustness of the algorithm in regards to the number of modeled planets (model dimensionality) and increasing dynamical strength. We apply RUN DMC to a couple classic multi-planet systems and one highly debated system from radial velocity surveys. In the second project (Chapter 5), we analyze RV data of 55 Cancri, a wide binary system known to harbor five planetary orbiting the primary. We find the inner-most planet "e" must be coplanar to within 40 degrees of the outer planets, otherwise Kozai-like perturbations will cause the planet to enter the stellar photosphere through its periastron passage. We find the orbits of planets "b" and "c" are apsidally aligned and librating with low to median amplitude (50+/-6 10 degrees), but they are not orbiting in a mean-motion resonance. In the third project (Chapters 3, 4, 6), we analyze RV data of Gliese 876, a four planet system with three participating in a multi-body resonance, i.e. a Laplace resonance. From a combined observational and statistical analysis computing Bayes factors, we find a four-planet model is favored over one with three-planets. Conditioned on this preferred model, we meaningfully constrain the three-dimensional orbital

  18. Turning big bang into big bounce. I. Classical dynamics

    Science.gov (United States)

    Dzierżak, Piotr; Małkiewicz, Przemysław; Piechocki, Włodzimierz

    2009-11-01

    The big bounce (BB) transition within a flat Friedmann-Robertson-Walker model is analyzed in the setting of loop geometry underlying the loop cosmology. We solve the constraint of the theory at the classical level to identify physical phase space and find the Lie algebra of the Dirac observables. We express energy density of matter and geometrical functions in terms of the observables. It is the modification of classical theory by the loop geometry that is responsible for BB. The classical energy scale specific to BB depends on a parameter that should be fixed either by cosmological data or determined theoretically at quantum level, otherwise the energy scale stays unknown.

  19. On the importance of an accurate representation of the initial state of the system in classical dynamics simulations

    Science.gov (United States)

    García-Vela, A.

    2000-05-01

    A definition of a quantum-type phase-space distribution is proposed in order to represent the initial state of the system in a classical dynamics simulation. The central idea is to define an initial quantum phase-space state of the system as the direct product of the coordinate and momentum representations of the quantum initial state. The phase-space distribution is then obtained as the square modulus of this phase-space state. The resulting phase-space distribution closely resembles the quantum nature of the system initial state. The initial conditions are sampled with the distribution, using a grid technique in phase space. With this type of sampling the distribution of initial conditions reproduces more faithfully the shape of the original phase-space distribution. The method is applied to generate initial conditions describing the three-dimensional state of the Ar-HCl cluster prepared by ultraviolet excitation. The photodissociation dynamics is simulated by classical trajectories, and the results are compared with those of a wave packet calculation. The classical and quantum descriptions are found in good agreement for those dynamical events less subject to quantum effects. The classical result fails to reproduce the quantum mechanical one for the more strongly quantum features of the dynamics. The properties and applicability of the phase-space distribution and the sampling technique proposed are discussed.

  20. Classical and quantum dynamics in an inverse square potential

    International Nuclear Information System (INIS)

    Guillaumín-España, Elisa; Núñez-Yépez, H. N.; Salas-Brito, A. L.

    2014-01-01

    The classical motion of a particle in a 3D inverse square potential with negative energy, E, is shown to be geodesic, i.e., equivalent to the particle's free motion on a non-compact phase space manifold irrespective of the sign of the coupling constant. We thus establish that all its classical orbits with E < 0 are unbounded. To analyse the corresponding quantum problem, the Schrödinger equation is solved in momentum space. No discrete energy levels exist in the unrenormalized case and the system shows a complete “fall-to-the-center” with an energy spectrum unbounded by below. Such behavior corresponds to the non-existence of bound classical orbits. The symmetry of the problem is SO(3) × SO(2, 1) corroborating previously obtained results

  1. Classical and quantum dynamics in an inverse square potential

    Energy Technology Data Exchange (ETDEWEB)

    Guillaumín-España, Elisa, E-mail: ege@correo.azc.uam.mx [Laboratorio de Sistemas Dinámicos, Departamento de Ciencias Básicas, Universidad Autónoma Metropolitana, Unidad Azcapotzalco, Azcapotzalco CP 02200 D. F. (Mexico); Núñez-Yépez, H. N., E-mail: nyhn@xanum.uam.mx [Departamento de Física, Universidad Autónoma Metropolitana, Unidad Iztapalapa, Apartado Postal 55-534, Iztapalapa CP 09340 D. F. (Mexico); Salas-Brito, A. L., E-mail: asb@correo.azc.uam.mx [Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México (ICN-UNAM), Apartado Postal 70-543, 04510 México D F (Mexico)

    2014-10-15

    The classical motion of a particle in a 3D inverse square potential with negative energy, E, is shown to be geodesic, i.e., equivalent to the particle's free motion on a non-compact phase space manifold irrespective of the sign of the coupling constant. We thus establish that all its classical orbits with E < 0 are unbounded. To analyse the corresponding quantum problem, the Schrödinger equation is solved in momentum space. No discrete energy levels exist in the unrenormalized case and the system shows a complete “fall-to-the-center” with an energy spectrum unbounded by below. Such behavior corresponds to the non-existence of bound classical orbits. The symmetry of the problem is SO(3) × SO(2, 1) corroborating previously obtained results.

  2. Nonlinear wave mechanics from classical dynamics and scale covariance

    International Nuclear Information System (INIS)

    Hammad, F.

    2007-01-01

    Nonlinear Schroedinger equations proposed by Kostin and by Doebner and Goldin are rederived from Nottale's prescription for obtaining quantum mechanics from classical mechanics in nondifferentiable spaces; i.e., from hydrodynamical concepts and scale covariance. Some soliton and plane wave solutions are discussed

  3. Classical plasma dynamics of Mie-oscillations in atomic clusters

    Science.gov (United States)

    Kull, H.-J.; El-Khawaldeh, A.

    2018-04-01

    Mie plasmons are of basic importance for the absorption of laser light by atomic clusters. In this work we first review the classical Rayleigh-theory of a dielectric sphere in an external electric field and Thomson’s plum-pudding model applied to atomic clusters. Both approaches allow for elementary discussions of Mie oscillations, however, they also indicate deficiencies in describing the damping mechanisms by electrons crossing the cluster surface. Nonlinear oscillator models have been widely studied to gain an understanding of damping and absorption by outer ionization of the cluster. In the present work, we attempt to address the issue of plasmon relaxation in atomic clusters in more detail based on classical particle simulations. In particular, we wish to study the role of thermal motion on plasmon relaxation, thereby extending nonlinear models of collective single-electron motion. Our simulations are particularly adopted to the regime of classical kinetics in weakly coupled plasmas and to cluster sizes extending the Debye-screening length. It will be illustrated how surface scattering leads to the relaxation of Mie oscillations in the presence of thermal motion and of electron spill-out at the cluster surface. This work is intended to give, from a classical perspective, further insight into recent work on plasmon relaxation in quantum plasmas [1].

  4. Consistent dynamical and statistical description of fission and comparison

    Energy Technology Data Exchange (ETDEWEB)

    Shunuan, Wang [Chinese Nuclear Data Center, Beijing, BJ (China)

    1996-06-01

    The research survey of consistent dynamical and statistical description of fission is briefly introduced. The channel theory of fission with diffusive dynamics based on Bohr channel theory of fission and Fokker-Planck equation and Kramers-modified Bohr-Wheeler expression according to Strutinsky method given by P.Frobrich et al. are compared and analyzed. (2 figs.).

  5. Quantum correlations and dynamics from classical random fields valued in complex Hilbert spaces

    International Nuclear Information System (INIS)

    Khrennikov, Andrei

    2010-01-01

    One of the crucial differences between mathematical models of classical and quantum mechanics (QM) is the use of the tensor product of the state spaces of subsystems as the state space of the corresponding composite system. (To describe an ensemble of classical composite systems, one uses random variables taking values in the Cartesian product of the state spaces of subsystems.) We show that, nevertheless, it is possible to establish a natural correspondence between the classical and the quantum probabilistic descriptions of composite systems. Quantum averages for composite systems (including entangled) can be represented as averages with respect to classical random fields. It is essentially what Albert Einstein dreamed of. QM is represented as classical statistical mechanics with infinite-dimensional phase space. While the mathematical construction is completely rigorous, its physical interpretation is a complicated problem. We present the basic physical interpretation of prequantum classical statistical field theory in Sec. II. However, this is only the first step toward real physical theory.

  6. A dynamical description of neutron star crusts

    International Nuclear Information System (INIS)

    Mota, V de la; S, F; Eudes, Ph

    2013-01-01

    Neutron Stars are natural laboratories where fundamental properties of matter under extreme conditions can be explored. Modern nuclear physics input as well as many-body theories are valuable tools which may allow us to improve our understanding of the physics of those compact objects. In this work the occurrence of exotic structures in the outermost layers of neutron stars is investigated within the framework of a microscopic model. In this approach the nucleonic dynamics is described by a time-dependent mean field approach at around zero temperature. Starting from an initial crystalline lattice of nuclei at subnuclear densities the system evolves toward a manifold of self-organized structures with different shapes and similar energies. These structures are studied in terms of a phase diagram in density and the corresponding sensitivity to the isospin-dependent part of the equation of state and to the isotopic composition is investigated.

  7. Redefining the transcriptional regulatory dynamics of classically and alternatively activated macrophages by deepCAGE transcriptomics

    KAUST Repository

    Roy, S.; Schmeier, S.; Arner, E.; Alam, Tanvir; Parihar, S. P.; Ozturk, M.; Tamgue, O.; Kawaji, H.; de Hoon, M. J. L.; Itoh, M.; Lassmann, T.; Carninci, P.; Hayashizaki, Y.; Forrest, A. R. R.; Bajic, Vladimir B.; Guler, R.; Consortium, F.; Brombacher, F.; Suzuki, H.

    2015-01-01

    Classically or alternatively activated macrophages (M1 and M2, respectively) play distinct and important roles for microbiocidal activity, regulation of inflammation and tissue homeostasis. Despite this, their transcriptional regulatory dynamics

  8. Description of the grout system dynamic simulation

    International Nuclear Information System (INIS)

    Zimmerman, B.D.

    1993-07-01

    The grout system dynamic computer simulation was created to allow investigation of the ability of the grouting system to meet established milestones, for various assumed system configurations and parameters. The simulation simulates the movement of tank waste through the system versus time, from initial storage tanks, through feed tanks and the grout plant, then finally to a grout vault. The simulation properly accounts for the following (1) time required to perform various actions or processes, (2) delays involved in gaining regulatory approval, (3) random system component failures, (4) limitations on equipment capacities, (5) available parallel components, and (6) different possible strategies for vault filling. The user is allowed to set a variety of system parameters for each simulation run. Currently, the output of a run primarily consists of a plot of projected grouting campaigns completed versus time, for comparison with milestones. Other outputs involving any model component can also be quickly created or deleted as desired. In particular, sensitivity runs where the effect of varying a model parameter (flow rates, delay times, number of feed tanks available, etc.) on the ability of the system to meet milestones can be made easily. The grout system simulation was implemented using the ITHINK* simulation language for Macintosh** computers

  9. Classical model with pionic degrees of freedom for the description of high energetic heavy ion collisions

    International Nuclear Information System (INIS)

    Kunz, J.

    1982-01-01

    In this thesis the classical model is extended in order to regard the inelastic processes important in the heavy ion collisions of the considered energy range. For this a classical pion field was coupled to the nucleons via the pseudo-scalar #betta# 5 -interactions. Nucleon and pion fields were treated in a completely relativistic way. The equations of motion were analytically studied for the one-nucleon system. From the statical solution the bare mass of the nucleon was determined, and its dependence on both parameters of this modell, the coupling constant and the cut-off momentum of the form factor, was considered. (orig./HSI) [de

  10. Quantum and classical nonlinear dynamics in a microwave cavity

    Energy Technology Data Exchange (ETDEWEB)

    Meaney, Charles H.; Milburn, Gerard J. [The University of Queensland, Department of Physics, St Lucia, QLD (Australia); Nha, Hyunchul [Texas A and M University at Qatar, Department of Physics, PO Box 23874, Doha (Qatar); Duty, Timothy [The University of New South Wales, Department of Physics, Kensington, NSW (Australia)

    2014-12-01

    We consider a quarter wave coplanar microwave cavity terminated to ground via a superconducting quantum interference device. By modulating the flux through the loop, the cavity frequency is modulated. The flux is varied at twice the cavity frequency implementing a parametric driving of the cavity field. The cavity field also exhibits a large effective nonlinear susceptibility modelled as an effective Kerr nonlinearity, and is also driven by a detuned linear drive. We show that the semi-classical model corresponding to this system exhibits a fixed point bifurcation at a particular threshold of parametric pumping power. We show the quantum signature of this bifurcation in the dissipative quantum system. We further linearise about the below threshold classical steady state and consider it to act as a bifurcation amplifier, calculating gain and noise spectra for the corresponding small signal regime. Furthermore, we use a phase space technique to analytically solve for the exact quantum steady state. We use this solution to calculate the exact small signal gain of the amplifier. (orig.)

  11. Real-time dynamics of matrix quantum mechanics beyond the classical approximation

    Science.gov (United States)

    Buividovich, Pavel; Hanada, Masanori; Schäfer, Andreas

    2018-03-01

    We describe a numerical method which allows to go beyond the classical approximation for the real-time dynamics of many-body systems by approximating the many-body Wigner function by the most general Gaussian function with time-dependent mean and dispersion. On a simple example of a classically chaotic system with two degrees of freedom we demonstrate that this Gaussian state approximation is accurate for significantly smaller field strengths and longer times than the classical one. Applying this approximation to matrix quantum mechanics, we demonstrate that the quantum Lyapunov exponents are in general smaller than their classical counterparts, and even seem to vanish below some temperature. This behavior resembles the finite-temperature phase transition which was found for this system in Monte-Carlo simulations, and ensures that the system does not violate the Maldacena-Shenker-Stanford bound λL < 2πT, which inevitably happens for classical dynamics at sufficiently small temperatures.

  12. On the validity of classical description of scattering of atomic particles at mean energies

    International Nuclear Information System (INIS)

    Pustovit, A.N.

    2004-01-01

    The conditions of applicability of the classical theory of atomic particle scattering to the small angle and quasi-small angle approximations in calculations of mean-energy particle deflection angles using power interaction potential are analyzed. The applicability range is shown to be much widened for the quasi-small angle approximation, extending to the ranges of quantum theory applicability [ru

  13. Equivalence between classical and quantum dynamics. Neutral kaons and electric circuits

    International Nuclear Information System (INIS)

    Caruso, M.; Fanchiotti, H.; Canal, C.A. Garcia

    2011-01-01

    An equivalence between the Schroedinger dynamics of a quantum system with a finite number of basis states and a classical dynamics is presented. The equivalence is an isomorphism that connects in univocal way both dynamical systems. We treat the particular case of neutral kaons and found a class of electric networks uniquely related to the kaon system finding the complete map between the matrix elements of the effective Hamiltonian of kaons and those elements of the classical dynamics of the networks. As a consequence, the relevant ε parameter that measures CP violation in the kaon system is completely determined in terms of network parameters. - Highlights: → We provide a formal equivalence between classical and quantum dynamics. → We make use of the decomplexification concept. → Neutral kaon systems can be represented by electric circuits. → CP symmetry violation can be taken into account by non-reciprocity. → Non-reciprocity is represented by gyrators.

  14. On the classical geometry of bosonic string dynamics

    International Nuclear Information System (INIS)

    Beig, R.

    1989-01-01

    We develop a treatment of bosonic strings on a general curved background in which the volume element and the coordinates of the worldsheet are related in a similar way as canonically conjugate quantities in mechanics. The resultant formalism is a particular variant of the multi-phase space approach to classical field theory put forward by Kijowski, Tulczyjew and others. We study conservation laws within this framework and find that all conserved quantities are related to point symmetries, i.e. isometries of the underlying spacetime. Thus the symmetries of relativistic mechanics coming from Killing-tensors have no analogue here. We furthermore deduce from the present scheme the covariant version of the usual phase space. 14 refs. (Author)

  15. Classical black holes: the nonlinear dynamics of curved spacetime.

    Science.gov (United States)

    Thorne, Kip S

    2012-08-03

    Numerical simulations have revealed two types of physical structures, made from curved spacetime, that are attached to black holes: tendexes, which stretch or squeeze anything they encounter, and vortexes, which twist adjacent inertial frames relative to each other. When black holes collide, their tendexes and vortexes interact and oscillate (a form of nonlinear dynamics of curved spacetime). These oscillations generate gravitational waves, which can give kicks up to 4000 kilometers per second to the merged black hole. The gravitational waves encode details of the spacetime dynamics and will soon be observed and studied by the Laser Interferometer Gravitational Wave Observatory and its international partners.

  16. Macroscopic and microscopic description of HE-HI collisions; classical equations of motion calculations

    International Nuclear Information System (INIS)

    Bodmer, A.R.

    1978-01-01

    The study of high energy heavy ion reactions includes the three principle a priori approaches used for central collisions, namely, hydrodynamics, cascade--Boltzman equation, and the classical equations of motion. While no clearly justified central or near central collisions are found, the classical equations of motion are used to illustrate some general features of these reactions. It is expected that the hot nuclear matter produced in such collisions is a dense, viscous, and thermally conductive fluid with important nonequilibrium and nonclassical features, rapidity, distribution, noncentral collisions, potential dependent effects for a given two-body scattering, and c.m. cross sections for a central collision with given parameters are among the properties considered. 12 references

  17. From a quantum to a classical description of intense laser-atom physics with Bohmian trajectories

    International Nuclear Information System (INIS)

    Lai, X Y; Cai Qingyu; Zhan, M S

    2009-01-01

    In this paper, Bohmian mechanics is applied to intense laser-atom physics. The motion of an atomic electron in an intense laser field is obtained from the Bohm-Newton equation. We find that the quantum potential that dominates the quantum effect of a physical system becomes negligible as the electron is driven far from the parent ion by the intense laser field, i.e. the behavior of the electron smoothly tends towards classical soon after the electron is ionized. Our numerical calculations present direct positive evidence for semiclassical trajectory methods in intense laser-atom physics where the motion of the ionized electron is treated by classical mechanics, while quantum mechanics is needed before the ionization.

  18. Stochastic semi-classical description of sub-barrier fusion reactions

    Directory of Open Access Journals (Sweden)

    Ayik Sakir

    2011-10-01

    Full Text Available A semi-classical method that incorporates the quantum effects of the low-lying vibrational modes is applied to fusion reactions. The quantum effect is simulated by stochastic sampling of initial zero-point fluctuations of the surface modes. In this model, dissipation of the relative energy into non-collective excitations of nuclei can be included straightforwardly. The inclusion of dissipation is shown to increase the agreement with the fusion cross section data of Ni isotopes.

  19. Chaotic Dynamics and Transport in Classical and Quantum Systems

    International Nuclear Information System (INIS)

    2003-01-01

    The aim of this summer school is to provide a set of extended and pedagogical lectures, on the major present-day topics in dynamical systems and statistical mechanics including applications. Some articles are dedicated to chaotic transport in plasma turbulence and to quantum chaos. This document gathers the summaries of some presentations

  20. Lie-transformed action principle for classical plasma dynamics

    International Nuclear Information System (INIS)

    Kaufman, A.N.

    1984-06-01

    The Lie transform for a single particle in a wave is embedded in a Lagrangian action principle for self-consistent plasma dynamics. Variation of the action then yields the Vlasov equation for the oscillation-center distribution, the ray equations and amplitude transport for the wave, and the Poisson equation for the quasistatic field

  1. Chaotic Dynamics and Transport in Classical and Quantum Systems

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2003-07-01

    The aim of this summer school is to provide a set of extended and pedagogical lectures, on the major present-day topics in dynamical systems and statistical mechanics including applications. Some articles are dedicated to chaotic transport in plasma turbulence and to quantum chaos. This document gathers the summaries of some presentations.

  2. Wigner's dynamical transition state theory in phase space : classical and quantum

    NARCIS (Netherlands)

    Waalkens, Holger; Schubert, Roman; Wiggins, Stephen

    We develop Wigner's approach to a dynamical transition state theory in phase space in both the classical and quantum mechanical settings. The key to our development is the construction of a normal form for describing the dynamics in the neighbourhood of a specific type of saddle point that governs

  3. Classical molecular dynamics simulation on the dynamical properties of H2 on silicene layer

    Directory of Open Access Journals (Sweden)

    Casuyac Miqueas

    2016-01-01

    Full Text Available This study investigates the diffusion of hydrogen molecule physisorbed on the surface of silicene nanoribbon (SiNRusing the classical molecular dynamic (MD simulation in LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator. The interactions between silicon atoms are modeled using the modified Tersoff potential, the Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO potential for hydrogen – hydrogen interaction and the Lennard – Jones potential for the physisorbed H2 on SiNR. By varying the temperatures (60 K Δ 130 K, we observed that the Δxdisplacement of H2 on the surface SiNR shows a Brownian motion on a Lennard-Jones potential and a Gaussian probability distribution can be plotted describing the diffusion of H2. The calculated mean square displacement (MSD was approximately increasing in time and the activation energy barrier for diffusion has been found to be 43.23meV.

  4. Quantum dynamics for classical systems with applications of the number operator

    CERN Document Server

    Bagarello, Fabio

    2013-01-01

    Mathematics is increasingly applied to classical problems in finance, biology, economics, and elsewhere. Quantum Dynamics for Classical Systems describes how quantum tools—the number operator in particular—can be used to create dynamical systems in which the variables are operator-valued functions and whose results explain the presented model. The book presents mathematical results and their applications to concrete systems and discusses the methods used, results obtained, and techniques developed for the proofs of the results. The central ideas of number operators are illuminated while avoiding excessive technicalities that are unnecessary for understanding and learning the various mathematical applications. The presented dynamical systems address a variety of contexts and offer clear analyses and explanations of concluded results. Additional features in Quantum Dynamics for Classical Systems include: Applications across diverse fields including stock markets and population migration as well as a uniqu...

  5. Three-stage classical molecular dynamics model for simulation of heavy-ion fusion

    Directory of Open Access Journals (Sweden)

    Godre Subodh S.

    2015-01-01

    Full Text Available A three-stage Classical Molecular Dynamics (3S-CMD approach for heavy-ion fusion is developed. In this approach the Classical Rigid-Body Dynamics simulation for heavy-ion collision involving light deformed nucleus is initiated on their Rutherford trajectories at very large initial separation. Collision simulation is then followed by relaxation of the rigid-body constrains for one or both the colliding nuclei at distances close to the barrier when the trajectories of all the nucleons are obtained in a Classical Molecular Dynamics approach. This 3S-CMD approach explicitly takes into account not only the long range Coulomb reorientation of the deformed collision partner but also the internal vibrational excitations of one or both the nuclei at distances close to the barrier. The results of the dynamical simulation for 24Mg+208Pb collision show significant modification of the fusion barrier and calculated fusion cross sections due to internal excitations.

  6. Fractional dynamics using an ensemble of classical trajectories

    Science.gov (United States)

    Sun, Zhaopeng; Dong, Hao; Zheng, Yujun

    2018-01-01

    A trajectory-based formulation for fractional dynamics is presented and the trajectories are generated deterministically. In this theoretical framework, we derive a new class of estimators in terms of confluent hypergeometric function (F11) to represent the Riesz fractional derivative. Using this method, the simulation of free and confined Lévy flight are in excellent agreement with the exact numerical and analytical results. In addition, the barrier crossing in a bistable potential driven by Lévy noise of index α is investigated. In phase space, the behavior of trajectories reveal the feature of Lévy flight in a better perspective.

  7. Quantum-classical transition in the electron dynamics of thin metal films

    Energy Technology Data Exchange (ETDEWEB)

    Jasiak, R; Manfredi, G; Hervieux, P-A [Institut de Physique et Chimie des Materiaux, CNRS and Universite de Strasbourg, BP 43, F-67034 Strasbourg (France); Haefele, M [INRIA Nancy Grand-Est and Institut de Recherche en Mathematiques Avancees, 7 rue Rene Descartes, F-67084 Strasbourg (France)], E-mail: Giovanni.Manfredi@ipcms.u-strasbg.fr

    2009-06-15

    The quantum electrons dynamics in a thin metal film is studied numerically using the self-consistent Wigner-Poisson equations. The initial equilibrium is computed from the Kohn-Sham equations at finite temperature, and then mapped into the phase-space Wigner function. The time-dependent results are compared systematically with those obtained previously with a classical approach (Vlasov-Poisson equations). It is found that, for large excitations, the quantum and classical dynamics display the same low-frequency oscillations due to ballistic electrons bouncing back and forth on the film surfaces. However, below a certain excitation energy (roughly corresponding to one quantum of plasmon energy {Dirac_h}{omega}{sub p}), the quantum and classical results diverge, and the ballistic oscillations are no longer observed. These results provide an example of a quantum-classical transition that may be observed with current pump-probe experiments on thin metal films.

  8. Quantum-classical transition in the electron dynamics of thin metal films

    International Nuclear Information System (INIS)

    Jasiak, R; Manfredi, G; Hervieux, P-A; Haefele, M

    2009-01-01

    The quantum electrons dynamics in a thin metal film is studied numerically using the self-consistent Wigner-Poisson equations. The initial equilibrium is computed from the Kohn-Sham equations at finite temperature, and then mapped into the phase-space Wigner function. The time-dependent results are compared systematically with those obtained previously with a classical approach (Vlasov-Poisson equations). It is found that, for large excitations, the quantum and classical dynamics display the same low-frequency oscillations due to ballistic electrons bouncing back and forth on the film surfaces. However, below a certain excitation energy (roughly corresponding to one quantum of plasmon energy ℎω p ), the quantum and classical results diverge, and the ballistic oscillations are no longer observed. These results provide an example of a quantum-classical transition that may be observed with current pump-probe experiments on thin metal films.

  9. Episodic cluster headache from a textbook of 1745: van Swieten's classic description.

    Science.gov (United States)

    Isler, H

    1993-06-01

    The first description of cluster headache is usually attributed to authors who published between 1867 and 1939, but lately several researchers have found accounts dating back to the 18th or even the 17th century which are incomplete or do not account for cluster headache in the strict sense. However, Gerhard van Swieten gave a full description of a case of episodic cluster headache meeting the IHS criteria in 1745, in his textbook of clinical medicine, the mainstream textbook of Continental medicine in those years, since van Swieten was the founder of the then leading medical centre, the Vienna School. That the case was found again only in 1992 is due to the circumstance that it was published in Latin. It is presented here in an English translation facing the original Latin text.

  10. The Aharonov-Anandan phase of a classical dynamical system seen mathematically as a quantum dynamical system

    OpenAIRE

    Segre, Gavriel

    2005-01-01

    It is shown that the non-adiabatic Hannay's angle of an integrable non-degenerate classical hamiltonian dynamical system may be related to the Aharonov-Anandan phase it develops when it is looked mathematically as a quantum dynamical system.

  11. Noise Induced Dissipation in Discrete-Time Classical and Quantum Dynamical Systems

    OpenAIRE

    Wolowski, Lech

    2004-01-01

    We introduce a new characteristics of chaoticity of classical and quantum dynamical systems by defining the notion of the dissipation time which enables us to test how the system responds to the noise and in particular to measure the speed at which an initially closed, conservative system converges to the equilibrium when subjected to noisy (stochastic) perturbations. We prove fast dissipation result for classical Anosov systems and ...

  12. Classical dynamics of brane-world extended objects

    International Nuclear Information System (INIS)

    Vasilic, Milovan

    2010-01-01

    We make use of the universally valid stress-energy conservation law to study the motion of various branelike extended objects in a generic brane-world. Without specifying any particular action, we are able to derive the world-sheet equations that govern the dynamics of brane-world test branes. In particular, the brane-world test particles are shown to follow geodesics with respect to the brane-world induced metric. At the same time, the presence of extended objects is shown to influence the brane-world geometry. It is demonstrated that codimension-1 branes necessarily violate the brane-world smooth structure, while lower-dimensional branes violate the very continuity. In particular, the truly zero-size massive particles are shown not to exist in a continuous brane-world. As an example, static, axially symmetric membrane-world in 4d Minkowski background is analyzed.

  13. Dynamics in the quantum/classical limit based on selective use of the quantum potential

    International Nuclear Information System (INIS)

    Garashchuk, Sophya; Dell’Angelo, David; Rassolov, Vitaly A.

    2014-01-01

    A classical limit of quantum dynamics can be defined by compensation of the quantum potential in the time-dependent Schrödinger equation. The quantum potential is a non-local quantity, defined in the trajectory-based form of the Schrödinger equation, due to Madelung, de Broglie, and Bohm, which formally generates the quantum-mechanical features in dynamics. Selective inclusion of the quantum potential for the degrees of freedom deemed “quantum,” defines a hybrid quantum/classical dynamics, appropriate for molecular systems comprised of light and heavy nuclei. The wavefunction is associated with all of the nuclei, and the Ehrenfest, or mean-field, averaging of the force acting on the classical degrees of freedom, typical of the mixed quantum/classical methods, is avoided. The hybrid approach is used to examine evolution of light/heavy systems in the harmonic and double-well potentials, using conventional grid-based and approximate quantum-trajectory time propagation. The approximate quantum force is defined on spatial domains, which removes unphysical coupling of the wavefunction fragments corresponding to distinct classical channels or configurations. The quantum potential, associated with the quantum particle, generates forces acting on both quantum and classical particles to describe the backreaction

  14. Dynamics in the quantum/classical limit based on selective use of the quantum potential

    Energy Technology Data Exchange (ETDEWEB)

    Garashchuk, Sophya, E-mail: garashchuk@sc.edu; Dell’Angelo, David; Rassolov, Vitaly A. [Department of Chemistry and Biochemistry, University of South Carolina, Columbia, South Carolina 29208 (United States)

    2014-12-21

    A classical limit of quantum dynamics can be defined by compensation of the quantum potential in the time-dependent Schrödinger equation. The quantum potential is a non-local quantity, defined in the trajectory-based form of the Schrödinger equation, due to Madelung, de Broglie, and Bohm, which formally generates the quantum-mechanical features in dynamics. Selective inclusion of the quantum potential for the degrees of freedom deemed “quantum,” defines a hybrid quantum/classical dynamics, appropriate for molecular systems comprised of light and heavy nuclei. The wavefunction is associated with all of the nuclei, and the Ehrenfest, or mean-field, averaging of the force acting on the classical degrees of freedom, typical of the mixed quantum/classical methods, is avoided. The hybrid approach is used to examine evolution of light/heavy systems in the harmonic and double-well potentials, using conventional grid-based and approximate quantum-trajectory time propagation. The approximate quantum force is defined on spatial domains, which removes unphysical coupling of the wavefunction fragments corresponding to distinct classical channels or configurations. The quantum potential, associated with the quantum particle, generates forces acting on both quantum and classical particles to describe the backreaction.

  15. Survival of classical models in Bartolomeo Facio's description of battles. Some considerations

    Directory of Open Access Journals (Sweden)

    Giancarlo Abbamonte

    2011-04-01

    Full Text Available Facio's work, entitled Rerum gestarum Alphonsi regis libri decem, mainly describes the conquest of the Kingdom of Naples by the Aragonese king Alphonso the Magnanimous. However, the historical events are not only narrated on the basis of contemporary documents, but they are also shaped according to the various patterns provided by classical authors. Thus, in Alphonso's speech to the troops we can find a direct quotation of Cicero, or in Facio's preface there is a blend of arguments taken from Livy's praefatio and Cicero's well-known opinion on Caesar's style. Finally, in the episode on the siege of Gerba and the return of the fleet to Trapani, Facio depicts Alphonso's Tunisian enemies as if they were old Carthaginians, whilst the forced stop of the Aragonese fleet in Trapani allows the historian to establish a wisely disguised comparison with Aeneas' stop at Trapani/Drepanum in the 5th book of the Aeneid.

  16. 10th Biennial Conference on Classical and Quantum Relativistic Dynamics of Particles and Fields

    International Nuclear Information System (INIS)

    2017-01-01

    Preface The International Association for Relativistic Dynamics was organized in February 1998 in Houston, Texas, with John R. Fanchi as president. Although the subject of relativistic dynamics has been explored, from both classical and quantum mechanical points of view, since the work of Einstein and Dirac, its most striking development has been in the framework of quantum field theory. The very accurate calculations of spectral and scattering properties, for example, of the anomalous magnetic moment of the electron and the Lamb shift in quantum electrodynamics, and many qualitative features of the strong and electroweak interactions, demonstrate the very great power of description achieved in this framework. Yet, many fundamental questions remain to be clarified, such as the structure of classical relativistic dynamical theories on the level of Hamilton and Lagrange in Minkowski space as well as on the curved manifolds of general relativity. There, moreover, remained the important questions of the covariant classical description of systems at high energy for which particle production effects are not large, such as discussed in Synge’s book, The Relativistic Gas , and in Balescu’s book on relativistic statistical mechanics, and the development of a consistent single and many body relativistic quantum theory. In recent years, the very high accuracy of telescopes and advanced facilities for computation have brought a high level of interest in cosmological problems such as the structure of galaxies (dark matter) and the apparently anomalous expansion of the universe (dark energy). Some of the papers reported here deal with these problems, as well as other fundamental related issues. It was for this purpose, to bring together researchers from a wide variety of fields, such as particle physics, astrophysics, cosmology, foundations of relativity theory, and mathematical physics, with a common interest in relativistic dynamics, to investigate fundamental questions of

  17. A semi-classical model for the description of angular distribution of light particles emitted in nuclear reactions

    International Nuclear Information System (INIS)

    Zhang Jingshang

    1990-04-01

    A semi-classical model of multi-step direct and compound nuclear reactions has been proposed to describe the angular distributions of light particles emitted in reaction processes induced by nucleons with energies of several tens of MeV. The exact closed solution for the time-dependent master equation of the exciton model is applied. Based on the Fermi gas model, the scattering kernel for two-nucleon collisions includes the influence of the Fermi motion and the Pauli exclusion principle, which give a significant improvement in the description of the rise of the backward distributions. The angle-energy correlation for the first few steps of the collision process (multi-step direct process) yields further improvements in the description of the angular distribution. The pick-up mechanism is employed to describe the composite particle emission. This reasonable physical picture reproduces the experimental data of the energy spectra of composite particles satisfactorily. The angular distribution of the emitted composite particles is determined by an angular factor in terms of the momentum conservation of the nucleons forming the composite cluster. The generalized master equation is employed for the multi-step compound process. Thus a classical approach has been established to calculate the double differential cross sections for all kinds of particles emitted in multi-step nuclear reaction processes. (author). 19 refs, 6 figs, 1 tab

  18. Description of Hymenolepis microstoma (Nottingham strain: a classical tapeworm model for research in the genomic era

    Directory of Open Access Journals (Sweden)

    Olson Peter D

    2010-12-01

    Full Text Available Abstract Background Hymenolepis microstoma (Dujardin, 1845 Blanchard, 1891, the mouse bile duct tapeworm, is a rodent/beetle-hosted laboratory model that has been used in research and teaching since its domestication in the 1950s. Recent characterization of its genome has prompted us to describe the specific strain that underpins these data, anchoring its identity and bringing the 150+ year-old original description up-to-date. Results Morphometric and ultrastructural analyses were carried out on laboratory-reared specimens of the 'Nottingham' strain of Hymenolepis microstoma used for genome characterization. A contemporary description of the species is provided including detailed illustration of adult anatomy and elucidation of its taxonomy and the history of the specific laboratory isolate. Conclusions Our work acts to anchor the specific strain from which the H. microstoma genome has been characterized and provides an anatomical reference for researchers needing to employ a model tapeworm system that enables easy access to all stages of the life cycle. We review its classification, life history and development, and briefly discuss the genome and other model systems being employed at the beginning of a genomic era in cestodology.

  19. Quantum versus classical hyperfine-induced dynamics in a quantum dota)

    Science.gov (United States)

    Coish, W. A.; Loss, Daniel; Yuzbashyan, E. A.; Altshuler, B. L.

    2007-04-01

    In this article we analyze spin dynamics for electrons confined to semiconductor quantum dots due to the contact hyperfine interaction. We compare mean-field (classical) evolution of an electron spin in the presence of a nuclear field with the exact quantum evolution for the special case of uniform hyperfine coupling constants. We find that (in this special case) the zero-magnetic-field dynamics due to the mean-field approximation and quantum evolution are similar. However, in a finite magnetic field, the quantum and classical solutions agree only up to a certain time scale t <τc, after which they differ markedly.

  20. Dynamic mapping of EDDL device descriptions to OPC UA

    Science.gov (United States)

    Atta Nsiah, Kofi; Schappacher, Manuel; Sikora, Axel

    2017-07-01

    OPC UA (Open Platform Communications Unified Architecture) is already a well-known concept used widely in the automation industry. In the area of factory automation, OPC UA models the underlying field devices such as sensors and actuators in an OPC UA server to allow connecting OPC UA clients to access device-specific information via a standardized information model. One of the requirements of the OPC UA server to represent field device data using its information model is to have advanced knowledge about the properties of the field devices in the form of device descriptions. The international standard IEC 61804 specifies EDDL (Electronic Device Description Language) as a generic language for describing the properties of field devices. In this paper, the authors describe a possibility to dynamically map and integrate field device descriptions based on EDDL into OPCUA.

  1. The dynamics of the H(+) + D(2) reaction: a comparison of quantum mechanical wavepacket, quasi-classical and statistical-quasi-classical results.

    Science.gov (United States)

    Jambrina, P G; Aoiz, F J; Bulut, N; Smith, Sean C; Balint-Kurti, G G; Hankel, M

    2010-02-07

    A detailed study of the proton exchange reaction H(+) + D(2)(v = 0, j = 0) --> HD + D(+) on its ground 1(1)A' potential energy surface has been carried out using 'exact' close-coupled quantum mechanical wavepacket (WP-EQM), quasi-classical trajectory (QCT), and statistical quasi-classical trajectory (SQCT) calculations for a range of collision energies starting from the reaction threshold to 1.3 eV. The WP-EQM calculations include all total angular momenta up to J(max) = 50, and therefore the various dynamical observables are converged up to 0.6 eV. It has been found that it is necessary to include all Coriolis couplings to obtain reliable converged results. Reaction probabilities obtained using the different methods are thoroughly compared as a function of the total energy for a series of J values. Comparisons are also made of total reaction cross sections as function of the collision energy, and rate constants. In addition, opacity functions, integral cross sections (ICS) and differential cross sections (DCS) are presented at 102 meV, 201.3 meV and 524.6 meV collision energy. The agreement between the three sets of results is only qualitative. The QCT calculations fail to describe the overall reactivity and most of the dynamical observables correctly. At low collision energies, the QCT method is plagued by the lack of conservation of zero point energy, whilst at higher collision energies and/or total angular momenta, the appearance of an effective repulsive potential associated with the centrifugal motion "over" the well causes a substantial decrease of the reactivity. In turn, the statistical models overestimate the reactivity over the whole range of collision energies as compared with the WP-EQM method. Specifically, at sufficiently high collision energies the reaction cannot be deemed to be statistical and important dynamical effects seem to be present. In general the WP-EQM results lie in between those obtained using the QCT and SQCT methods. One of the main

  2. On Kubo-Martin-Schwinger states of classical dynamical systems with the infinite-dimensional phase space

    International Nuclear Information System (INIS)

    Arsen'ev, A.A.

    1979-01-01

    Example of a classical dynamical system with the infinite-dimensional phase space, satisfying the analogue of the Kubo-Martin-Schwinger conditions for classical dynamics, is constructed explicitly. Connection between the system constructed and the Fock space dynamics is pointed out

  3. Rovibrational dynamics of the RbCs molecule in static electric fields. Classical study

    Energy Technology Data Exchange (ETDEWEB)

    Arnaiz, Pedro F.; Iñarrea, Manuel [Área de Física, Universidad de la Rioja, E-26006 Logroño (Spain); Salas, J. Pablo, E-mail: josepablo.salas@unirioja.es [Área de Física, Universidad de la Rioja, E-26006 Logroño (Spain)

    2012-04-02

    We study the classical dynamics of the RbCs molecule in the presence of a static electric field. Under the Born–Oppenheimer approximation, we perform a rovibrational investigation which includes the interaction of the field with the molecular polarizability. The stability of the equilibrium points and the phase space structure of the system are explored in detail. We find that, for strong electric fields or for energies close to the dissociation threshold, the molecular polarizability causes relevant effects on the system dynamics. -- Highlights: ► We study the classical rovibrational dynamics of the alkali polar dimer RbCs. ► In the model we consider the interaction of the field with the molecular polarizability. ► The potential energy surface is studied depending on the electric field strength. ► Using surfaces of section we study the phase space structure. ► We find that the molecular polarizability causes relevant effects on the system dynamics.

  4. Rovibrational dynamics of the RbCs molecule in static electric fields. Classical study

    International Nuclear Information System (INIS)

    Arnaiz, Pedro F.; Iñarrea, Manuel; Salas, J. Pablo

    2012-01-01

    We study the classical dynamics of the RbCs molecule in the presence of a static electric field. Under the Born–Oppenheimer approximation, we perform a rovibrational investigation which includes the interaction of the field with the molecular polarizability. The stability of the equilibrium points and the phase space structure of the system are explored in detail. We find that, for strong electric fields or for energies close to the dissociation threshold, the molecular polarizability causes relevant effects on the system dynamics. -- Highlights: ► We study the classical rovibrational dynamics of the alkali polar dimer RbCs. ► In the model we consider the interaction of the field with the molecular polarizability. ► The potential energy surface is studied depending on the electric field strength. ► Using surfaces of section we study the phase space structure. ► We find that the molecular polarizability causes relevant effects on the system dynamics.

  5. Mass density fluctuations in quantum and classical descriptions of liquid water

    Science.gov (United States)

    Galib, Mirza; Duignan, Timothy T.; Misteli, Yannick; Baer, Marcel D.; Schenter, Gregory K.; Hutter, Jürg; Mundy, Christopher J.

    2017-06-01

    First principles molecular dynamics simulation protocol is established using revised functional of Perdew-Burke-Ernzerhof (revPBE) in conjunction with Grimme's third generation of dispersion (D3) correction to describe the properties of water at ambient conditions. This study also demonstrates the consistency of the structure of water across both isobaric (NpT) and isothermal (NVT) ensembles. Going beyond the standard structural benchmarks for liquid water, we compute properties that are connected to both local structure and mass density fluctuations that are related to concepts of solvation and hydrophobicity. We directly compare our revPBE results to the Becke-Lee-Yang-Parr (BLYP) plus Grimme dispersion corrections (D2) and both the empirical fixed charged model (SPC/E) and many body interaction potential model (MB-pol) to further our understanding of how the computed properties herein depend on the form of the interaction potential.

  6. Analytical Solution of Nonlinear Problems in Classical Dynamics by Means of Lagrange-Ham

    DEFF Research Database (Denmark)

    Kimiaeifar, Amin; Mahdavi, S. H; Rabbani, A.

    2011-01-01

    In this work, a powerful analytical method, called Homotopy Analysis Methods (HAM) is coupled with Lagrange method to obtain the exact solution for nonlinear problems in classic dynamics. In this work, the governing equations are obtained by using Lagrange method, and then the nonlinear governing...

  7. Quantum–classical correspondence in chaotic dynamics of laser-driven atoms

    International Nuclear Information System (INIS)

    Prants, S V

    2017-01-01

    This paper is a review article on some aspects of quantum–classical correspondence in chaotic dynamics of cold atoms interacting with a standing-wave laser field forming an optical lattice. The problem is treated from both (semi)classical and quantum points of view. In both approaches, the interaction of an atomic electic dipole with the laser field is treated quantum mechanically. Translational motion is described, at first, classically (atoms are considered to be point-like objects) and then quantum mechanically as a propagation of matter waves. Semiclassical equations of motion are shown to be chaotic in the sense of classical dynamical chaos. Point-like atoms in an absolutely deterministic and rigid optical lattice can move in a random-like manner demonstrating a chaotic walking with typical features of classical chaos. This behavior is explained by random-like ‘jumps’ of one of the atomic internal variable when atoms cross nodes of the standing wave and occurs in a specific range of the atom-field detuning. When treating atoms as matter waves, we show that they can make nonadiabatic transitions when crossing the standing-wave nodes. The point is that atomic wave packets split at each node in the same range of the atom-field detuning where the classical chaos occurs. The key point is that the squared amplitude of those semiclassical ‘jumps’ equal to the quantum Landau–Zener parameter which defines the probability of nonadiabatic transitions at the nodes. Nonadiabatic atomic wave packets are much more complicated compared to adiabatic ones and may be called chaotic in this sense. A few possible experiments to observe some manifestations of classical and quantum chaos with cold atoms in horizontal and vertical optical lattices are proposed and discussed. (paper)

  8. Lagrangian formulation and symmetrical description of liquid dynamics.

    Science.gov (United States)

    Trachenko, K

    2017-12-01

    Theoretical description of liquids has been primarily based on the hydrodynamic approach and its generalization to the solid-like regime. We show that the same liquid properties can be derived starting from solid-like equations and generalizing them to account for the hydrodynamic flow. Both approaches predict propagating shear waves with the notable gap in k-space. This gives an important symmetry of liquids regarding their description. We subsequently construct a two-field Lagrangian of liquid dynamics where the dissipative hydrodynamic and solid-like terms are treated on equal footing. The Lagrangian predicts two gapped waves propagating in opposite space-time directions. The dissipative and mass terms compete by promoting gaps in k-space and energy, respectively. When bare mass is close to the field hopping frequency, both gaps close and the dissipative term annihilates the bare mass.

  9. Thermal quantum time-correlation functions from classical-like dynamics

    Science.gov (United States)

    Hele, Timothy J. H.

    2017-07-01

    Thermal quantum time-correlation functions are of fundamental importance in quantum dynamics, allowing experimentally measurable properties such as reaction rates, diffusion constants and vibrational spectra to be computed from first principles. Since the exact quantum solution scales exponentially with system size, there has been considerable effort in formulating reliable linear-scaling methods involving exact quantum statistics and approximate quantum dynamics modelled with classical-like trajectories. Here, we review recent progress in the field with the development of methods including centroid molecular dynamics , ring polymer molecular dynamics (RPMD) and thermostatted RPMD (TRPMD). We show how these methods have recently been obtained from 'Matsubara dynamics', a form of semiclassical dynamics which conserves the quantum Boltzmann distribution. We also apply the Matsubara formalism to reaction rate theory, rederiving t → 0+ quantum transition-state theory (QTST) and showing that Matsubara-TST, like RPMD-TST, is equivalent to QTST. We end by surveying areas for future progress.

  10. On the classical dynamics of charges in non-commutative QED

    International Nuclear Information System (INIS)

    Fatollahi, A.H.; Mohammadzadeh, H.

    2004-01-01

    Following Wong's approach to formulating the classical dynamics of charged particles in non-Abelian gauge theories, we derive the classical equations of motion of a charged particle in U(1) gauge theory on non-commutative space, the so-called non-commutative QED. In the present use of the procedure, it is observed that the definition of the mechanical momenta should be modified. The derived equations of motion manifest the previous statement about the dipole behavior of the charges in non-commutative space. (orig.)

  11. Indications of de Sitter spacetime from classical sequential growth dynamics of causal sets

    International Nuclear Information System (INIS)

    Ahmed, Maqbool; Rideout, David

    2010-01-01

    A large class of the dynamical laws for causal sets described by a classical process of sequential growth yields a cyclic universe, whose cycles of expansion and contraction are punctuated by single 'origin elements' of the causal set. We present evidence that the effective dynamics of the immediate future of one of these origin elements, within the context of the sequential growth dynamics, yields an initial period of de Sitter-like exponential expansion, and argue that the resulting picture has many attractive features as a model of the early universe, with the potential to solve some of the standard model puzzles without any fine-tuning.

  12. Point vortex description of drift wave vortices: Dynamics and transport

    International Nuclear Information System (INIS)

    Kono, M.; Horton, W.

    1991-05-01

    Point-vortex description for drift wave vortices is formulated based on the Hasegawa-Mima equation to study elementary processes for the interactions of vortices as well as statistical properties like vortex diffusion. Dynamical properties of drift wave vortices known by numerical experiments are recovered. Furthermore a vortex diffusion model discussed by Horton based on numerical simulations is shown to be analytically obtained. A variety of phenomena arising from the short-range nature of the interaction force of point vortices are suggested. 12 refs., 10 figs

  13. Recent Advances and Perspectives on Nonadiabatic Mixed Quantum-Classical Dynamics.

    Science.gov (United States)

    Crespo-Otero, Rachel; Barbatti, Mario

    2018-05-16

    Nonadiabatic mixed quantum-classical (NA-MQC) dynamics methods form a class of computational theoretical approaches in quantum chemistry tailored to investigate the time evolution of nonadiabatic phenomena in molecules and supramolecular assemblies. NA-MQC is characterized by a partition of the molecular system into two subsystems: one to be treated quantum mechanically (usually but not restricted to electrons) and another to be dealt with classically (nuclei). The two subsystems are connected through nonadiabatic couplings terms to enforce self-consistency. A local approximation underlies the classical subsystem, implying that direct dynamics can be simulated, without needing precomputed potential energy surfaces. The NA-MQC split allows reducing computational costs, enabling the treatment of realistic molecular systems in diverse fields. Starting from the three most well-established methods-mean-field Ehrenfest, trajectory surface hopping, and multiple spawning-this review focuses on the NA-MQC dynamics methods and programs developed in the last 10 years. It stresses the relations between approaches and their domains of application. The electronic structure methods most commonly used together with NA-MQC dynamics are reviewed as well. The accuracy and precision of NA-MQC simulations are critically discussed, and general guidelines to choose an adequate method for each application are delivered.

  14. An alternative phase-space distribution to sample initial conditions for classical dynamics simulations

    International Nuclear Information System (INIS)

    Garcia-Vela, A.

    2002-01-01

    A new quantum-type phase-space distribution is proposed in order to sample initial conditions for classical trajectory simulations. The phase-space distribution is obtained as the modulus of a quantum phase-space state of the system, defined as the direct product of the coordinate and momentum representations of the quantum initial state. The distribution is tested by sampling initial conditions which reproduce the initial state of the Ar-HCl cluster prepared by ultraviolet excitation, and by simulating the photodissociation dynamics by classical trajectories. The results are compared with those of a wave packet calculation, and with a classical simulation using an initial phase-space distribution recently suggested. A better agreement is found between the classical and the quantum predictions with the present phase-space distribution, as compared with the previous one. This improvement is attributed to the fact that the phase-space distribution propagated classically in this work resembles more closely the shape of the wave packet propagated quantum mechanically

  15. Protocol for classical molecular dynamics simulations of nano-junctions in solution

    KAUST Repository

    Gkionis, Konstantinos; Rungger, Ivan; Sanvito, Stefano; Schwingenschlö gl, Udo

    2012-01-01

    Modeling of nanoscale electronic devices in water requires the evaluation of the transport properties averaged over the possible configurations of the solvent. They can be obtained from classical molecular dynamics for water confined in the device. A series of classical molecular dynamics simulations is performed to establish a methodology for estimating the average number of water molecules N confined between two static and semi-infinite goldelectrodes. Variations in key parameters of the simulations, as well as simulations with non-static infinite goldsurfaces of constant area and with anisotropically fluctuating cell dimensions lead to less than 1% discrepancies in the calculated N. Our approach is then applied to a carbon nanotube placed between the goldelectrodes. The atomic density profile along the axis separating the slabs shows the typical pattern of confined liquids, irrespective of the presence of the nanotube, while parallel to the slabs the nanotube perturbs the obtained profile.

  16. Classical and quantum dynamics of a kicked relativistic particle in a box

    Science.gov (United States)

    Yusupov, J. R.; Otajanov, D. M.; Eshniyazov, V. E.; Matrasulov, D. U.

    2018-03-01

    We study classical and quantum dynamics of a kicked relativistic particle confined in a one dimensional box. It is found that in classical case for chaotic motion the average kinetic energy grows in time, while for mixed regime the growth is suppressed. However, in case of regular motion energy fluctuates around certain value. Quantum dynamics is treated by solving the time-dependent Dirac equation with delta-kicking potential, whose exact solution is obtained for single kicking period. In quantum case, depending on the values of the kicking parameters, the average kinetic energy can be quasi periodic, or fluctuating around some value. Particle transport is studied by considering spatio-temporal evolution of the Gaussian wave packet and by analyzing the trembling motion.

  17. Protocol for classical molecular dynamics simulations of nano-junctions in solution

    KAUST Repository

    Gkionis, Konstantinos

    2012-10-19

    Modeling of nanoscale electronic devices in water requires the evaluation of the transport properties averaged over the possible configurations of the solvent. They can be obtained from classical molecular dynamics for water confined in the device. A series of classical molecular dynamics simulations is performed to establish a methodology for estimating the average number of water molecules N confined between two static and semi-infinite goldelectrodes. Variations in key parameters of the simulations, as well as simulations with non-static infinite goldsurfaces of constant area and with anisotropically fluctuating cell dimensions lead to less than 1% discrepancies in the calculated N. Our approach is then applied to a carbon nanotube placed between the goldelectrodes. The atomic density profile along the axis separating the slabs shows the typical pattern of confined liquids, irrespective of the presence of the nanotube, while parallel to the slabs the nanotube perturbs the obtained profile.

  18. Socio-Cultural Dynamics of Education in the Context of the Post-Non-Classical Science

    Directory of Open Access Journals (Sweden)

    V. A. Ignatova

    2012-01-01

    Full Text Available The paper deals with the interrelations between society, education and culture. Using the comparative analysis of classical approaches to defining the above spheres, the author comes to conclusion that the nature of socio-cultural processes can be explored and described most consistently by applying comprehensive models of the post-non-classical science and considering civilization, education and culture in the context of the unified dynamic flow of socio-cultural genesis. The research investigates the dialectics of socio-cultural processes in the light of systematic synergetic approach, the advancing role of education in socio-cultural dynamics being revealed and substantiated. The author emphasizes its inevitably rising priority due to sustained development of civilization bringing about the new environmentally-oriented meta-culture.The obtained results can be used in pedagogic research methodology, designing and modeling the educational process, its content, technology and organization. 

  19. Wigner's dynamical transition state theory in phase space: classical and quantum

    International Nuclear Information System (INIS)

    Waalkens, Holger; Schubert, Roman; Wiggins, Stephen

    2008-01-01

    We develop Wigner's approach to a dynamical transition state theory in phase space in both the classical and quantum mechanical settings. The key to our development is the construction of a normal form for describing the dynamics in the neighbourhood of a specific type of saddle point that governs the evolution from reactants to products in high dimensional systems. In the classical case this is the standard Poincaré–Birkhoff normal form. In the quantum case we develop a normal form based on the Weyl calculus and an explicit algorithm for computing this quantum normal form. The classical normal form allows us to discover and compute the phase space structures that govern classical reaction dynamics. From this knowledge we are able to provide a direct construction of an energy dependent dividing surface in phase space having the properties that trajectories do not locally 're-cross' the surface and the directional flux across the surface is minimal. Using this, we are able to give a formula for the directional flux through the dividing surface that goes beyond the harmonic approximation. We relate this construction to the flux–flux autocorrelation function which is a standard ingredient in the expression for the reaction rate in the chemistry community. We also give a classical mechanical interpretation of the activated complex as a normally hyperbolic invariant manifold (NHIM), and further describe the structure of the NHIM. The quantum normal form provides us with an efficient algorithm to compute quantum reaction rates and we relate this algorithm to the quantum version of the flux–flux autocorrelation function formalism. The significance of the classical phase space structures for the quantum mechanics of reactions is elucidated by studying the phase space distribution of scattering states. The quantum normal form also provides an efficient way of computing Gamov–Siegert resonances. We relate these resonances to the lifetimes of the quantum activated

  20. Insights into structural and dynamical features of water at halloysite interfaces probed by DFT and classical molecular dynamics simulations.

    Science.gov (United States)

    Presti, Davide; Pedone, Alfonso; Mancini, Giordano; Duce, Celia; Tiné, Maria Rosaria; Barone, Vincenzo

    2016-01-21

    Density functional theory calculations and classical molecular dynamics simulations have been used to investigate the structure and dynamics of water molecules on kaolinite surfaces and confined in the interlayer of a halloysite model of nanometric dimension. The first technique allowed us to accurately describe the structure of the tetrahedral-octahedral slab of kaolinite in vacuum and in interaction with water molecules and to assess the performance of two widely employed empirical force fields to model water/clay interfaces. Classical molecular dynamics simulations were used to study the hydrogen bond network structure and dynamics of water adsorbed on kaolinite surfaces and confined in the halloysite interlayer. The results are in nice agreement with the few experimental data available in the literature, showing a pronounced ordering and reduced mobility of water molecules at the hydrophilic octahedral surfaces of kaolinite and confined in the halloysite interlayer, with respect to water interacting with the hydrophobic tetrahedral surfaces and in the bulk. Finally, this investigation provides new atomistic insights into the structural and dynamical properties of water-clay interfaces, which are of fundamental importance for both natural processes and industrial applications.

  1. Classical molecular dynamics simulation of weakly-bound projectile heavy-ion reactions

    Directory of Open Access Journals (Sweden)

    Morker Mitul R.

    2015-01-01

    Full Text Available A 3-body classical molecular dynamics approach for heavy-ion reactions involving weakly bound projectiles is developed. In this approach a weakly bound projectile is constructed as a two-body cluster of the constituent tightly bound nuclei in a configuration corresponding to the observed breakup energy. This 3-body system with their individual nucleon configuration in their ground state is dynamically evolved for given initial conditions using the three-stage classical molecular dynamics approach (3S-CMD. Various levels of rigidbody constraints on the projectile constituents and the target are considered at appropriate stages. This 3-dimensional approach explicitly takes into account not only the long range Coulomb reorientation of the deformed collision partner but internal excitations and breakup probabilities at distances close to the barrier also. Dynamical simulations of 6Li+209Bi show all the possible reaction mechanism like complete fusion, incomplete fusion, scattering and breakup scattering. Complete fusion cross sections of 6Li+209Bi and 7Li+209Bi reactions are calculated in this approach with systematic relaxations of the rigid-body constraints on one or more constituent nuclei.

  2. Quantum dynamics simulation of a small quantum system embedded in a classical environment

    International Nuclear Information System (INIS)

    Berendsen, H.J.C.; Mavri, J.; Mavri, J.

    1996-01-01

    The authors wish to consider quantum-dynamical processes that are not restricted to motion on a ground state Born-Oppenheimer surface, but may involve transitions between states. The authors interest is in such processes occurring in a complex environment that modulates the quantum process and interacts with it. In a system containing thousands degrees of freedom, the essential quantum behaviour is generally restricted to a small subsystem containing only a few degrees of freedom, while the environment can be treated classically. The challenge is threefold: 1) to treat the quantum subsystem correctly in a quantum-dynamical sense, 2) to treat the environment correctly in a classical dynamical sense, 3) to couple both systems in such a way that errors in the average or long-term behaviour are minimized. After an exposition of the theory, an insight into quantum-dynamical behaviour by using pictorial analogue, valid for a simple two-level system is given. Then, the authors give a short survey of applications related to collision processes involving quantum levels of one particle, and to proton transfer processes along hydrogen bonds in complex environments. Finally, they conclude with some general remarks on the validity of their approach. (N.T.)

  3. First-principles and classical molecular dynamics study of threshold displacement energy in beryllium

    Energy Technology Data Exchange (ETDEWEB)

    Vladimirov, P.V. [Institute for Applied Materials – Applied Materials Physics, Karlsruhe Institute of Technology, P.O. Box 3640, 76021 Karlsruhe (Germany); Borodin, V.A., E-mail: Borodin_VA@nrcki.ru [National Research Center “Kurchatov Institute”, 123182 Moscow (Russian Federation); NRNU MEPhI, 115409 Moscow (Russian Federation)

    2017-02-15

    Highlights: • Beryllium is a functional material of future fusion reactors. • The threshold displacement energy by fast particles is studied. • Classical and first principles simulations are used. - Abstract: Beryllium selected as a neutron multiplier material for the tritium breeding blanket of fusion reactor should withstand high doses of fast neutron irradiation. The damage produced by irradiation is usually evaluated assuming that the number of atomic displacements to the threshold displacement energy, E{sub d}, which is considered as an intrinsic material parameter. In this work the value of E{sub d} for hcp beryllium is estimated simultaneously from classical and first-principles molecular dynamics simulations. Quite similar quantitative pictures of defect production are observed in both simulation types, though the predicted displacement threshold values seem to be approximately two times higher in the first-principles approach. We expect that, after more detailed first-principles investigations, this approach can be used for scaling the damage prediction predictions by classical molecular dynamics, opening a way for more consistent calculations of displacement damage in materials.

  4. Modeling of nuclear glasses by classical and ab initio molecular dynamics

    International Nuclear Information System (INIS)

    Ganster, P.

    2004-01-01

    A calcium aluminosilicate glass of molar composition 67 % SiO 2 - 12 % Al 2 O 3 - 21 % CaO was modelled by classical and ab initio molecular dynamics. The size effect study in classical MD shows that the systems of 100 atoms are more ordered than the larger ones. These effects are mainly due to the 3-body terms in the empirical potentials. Nevertheless, these effects are small and the structures generated are in agreement with experimental data. In such kind of glass, we denote an aluminium avoidance and an excess of non bridging oxygens which can be compensated by tri-coordinated oxygens. When the dynamics of systems of 100 and 200 atoms is followed by ab initio MD, some local arrangements occurs (bond length, angular distributions). Thus, more realistic vibrational properties are obtained in ab initio MD. The modelling of thin films shows that aluminum atoms extend to the most external part of the surface and they are all tri-coordinated. Calcium atoms are set in the sub layer part of the surface and they produce a depolymerization of the network. In classical MD, tri-coordinated aluminium atoms produce an important electric field above the surface. With non bridging oxygens, they constitute attractive sites for single water molecules. (author) [fr

  5. Modelling of nuclear glasses by classical and ab initio molecular dynamics

    International Nuclear Information System (INIS)

    Ganster, P.

    2004-10-01

    A calcium aluminosilicate glass of molar composition 67 % SiO 2 - 12 % Al 2 O 3 - 21 % CaO was modelled by classical and ab initio molecular dynamics. The size effect study in classical MD shows that the systems of 100 atoms are more ordered than the larger ones. These effects are mainly due to the 3-body terms in the empirical potentials. Nevertheless, these effects are small and the structures generated are in agreement with experimental data. In such kind of glass, we denote an aluminium avoidance and an excess of non bridging oxygens which can be compensated by tri coordinated oxygens. When the dynamics of systems of 100 and 200 atoms is followed by ab initio MD, some local arrangements occurs (bond length, angular distributions). Thus, more realistic vibrational properties are obtained in ab initio MD. The modelling of thin films shows that aluminium atoms extend to the most external part of the surface and they are all tri-coordinated. Calcium atoms are set in the sub layer part of the surface and they produce a depolymerization of the network. In classical MD, tri-coordinated aluminium atoms produce an important electric field above the surface. With non bridging oxygens, they constitute attractive sites for single water molecules. (author)

  6. Molecular dynamics simulations of classical sound absorption in a monatomic gas

    Science.gov (United States)

    Ayub, M.; Zander, A. C.; Huang, D. M.; Cazzolato, B. S.; Howard, C. Q.

    2018-05-01

    Sound wave propagation in argon gas is simulated using molecular dynamics (MD) in order to determine the attenuation of acoustic energy due to classical (viscous and thermal) losses at high frequencies. In addition, a method is described to estimate attenuation of acoustic energy using the thermodynamic concept of exergy. The results are compared against standing wave theory and the predictions of the theory of continuum mechanics. Acoustic energy losses are studied by evaluating various attenuation parameters and by comparing the changes in behavior at three different frequencies. This study demonstrates acoustic absorption effects in a gas simulated in a thermostatted molecular simulation and quantifies the classical losses in terms of the sound attenuation constant. The approach can be extended to further understanding of acoustic loss mechanisms in the presence of nanoscale porous materials in the simulation domain.

  7. Quantum and classical dynamics of a three-mode absorption refrigerator

    Directory of Open Access Journals (Sweden)

    Stefan Nimmrichter

    2017-12-01

    Full Text Available We study the quantum and classical evolution of a system of three harmonic modes interacting via a trilinear Hamiltonian. With the modes prepared in thermal states of different temperatures, this model describes the working principle of an absorption refrigerator that transfers energy from a cold to a hot environment at the expense of free energy provided by a high-temperature work reservoir. Inspired by a recent experimental realization with trapped ions, we elucidate key features of the coupling Hamiltonian that are relevant for the refrigerator performance. The coherent system dynamics exhibits rapid effective equilibration of the mode energies and correlations, as well as a transient enhancement of the cooling performance at short times. We find that these features can be fully reproduced in a classical framework.

  8. The new physics of non-equilibrium condensates: insights from classical dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Eastham, P R [Theory of Condensed Matter, Cavendish Laboratory, Cambridge CB3 0HE (United Kingdom)

    2007-07-25

    We discuss the dynamics of classical Dicke-type models, aiming to clarify the mechanisms by which coherent states could develop in potentially non-equilibrium systems such as semiconductor microcavities. We present simulations of an undamped model which show spontaneous coherent states with persistent oscillations in the magnitude of the order parameter. These states are generalizations of superradiant ringing to the case of inhomogeneous broadening. They correspond to the persistent gap oscillations proposed in fermionic atomic condensates, and arise from a variety of initial conditions. We show that introducing randomness into the couplings can suppress the oscillations, leading to a limiting dynamics with a time-independent order parameter. This demonstrates that non-equilibrium generalizations of polariton condensates can be created even without dissipation. We explain the dynamical origins of the coherence in terms of instabilities of the normal state, and consider how it can additionally develop through scattering and dissipation.

  9. The new physics of non-equilibrium condensates: insights from classical dynamics

    International Nuclear Information System (INIS)

    Eastham, P R

    2007-01-01

    We discuss the dynamics of classical Dicke-type models, aiming to clarify the mechanisms by which coherent states could develop in potentially non-equilibrium systems such as semiconductor microcavities. We present simulations of an undamped model which show spontaneous coherent states with persistent oscillations in the magnitude of the order parameter. These states are generalizations of superradiant ringing to the case of inhomogeneous broadening. They correspond to the persistent gap oscillations proposed in fermionic atomic condensates, and arise from a variety of initial conditions. We show that introducing randomness into the couplings can suppress the oscillations, leading to a limiting dynamics with a time-independent order parameter. This demonstrates that non-equilibrium generalizations of polariton condensates can be created even without dissipation. We explain the dynamical origins of the coherence in terms of instabilities of the normal state, and consider how it can additionally develop through scattering and dissipation

  10. Phase space bottlenecks: A comparison of quantum and classical intramolecular dynamics for collinear OCS

    International Nuclear Information System (INIS)

    Gibson, L.L.; Schatz, G.C.; Ratner, M.A.; Davis, M.J.

    1987-01-01

    We compare quantum and classical mechanics for a collinear model of OCS at an energy (20 000 cm -1 ) where Davis [J. Chem. Phys. 83, 1016 (1985)] had previously found that phase space bottlenecks associated with golden mean tori inhibit classical flow between different chaotic regions in phase space. Accurate quantum eigenfunctions for this two mode system are found by diagonalizing a large basis of complex Gaussian functions, and these are then used to study the evolution of wave packets which have 20 000 cm -1 average energies. By examining phase space (Husimi) distributions associated with the wave functions, we conclude that these golden mean tori do indeed act as bottlenecks which constrain the wave packets to evolve within one (or a combination of) regions. The golden mean tori do not completely determine the boundaries between regions, however. Bottlenecks associated with resonance trapping and with separatrix formation are also involved. The analysis of the Husimi distributions also indicates that each exact eigenstate is nearly always associated with just one region, and because of this, superpositions of eigenstates that are localized within a region remain localized in that region at all times. This last result differs from the classical picture at this energy where flow across the bottlenecks occurs with a 2--4 ps lifetime. Since the classical phase space area through which flux must pass to cross the bottlenecks is small compared to h for OCS, the observed difference between quantum and classical dynamics is not surprising. Examination of the time development of normal mode energies indicates little or no energy flow quantum mechanically for wave packet initial conditions

  11. GOE-TYPE ENERGY-LEVEL STATISTICS AND REGULAR CLASSICAL DYNAMICS FOR ROTATIONAL NUCLEI IN THE INTERACTING BOSON MODEL

    NARCIS (Netherlands)

    PAAR, [No Value; VORKAPIC, D; DIERPERINK, AEL

    1992-01-01

    We study the fluctuation properties of 0+ levels in rotational nuclei using the framework of SU(3) dynamical symmetry of the interacting boson model. Computations of Poincare sections for SU(3) dynamical symmetry and its breaking confirm the expected relation between dynamical symmetry and classical

  12. Kinetic and dynamic probability-density-function descriptions of disperse turbulent two-phase flows

    Science.gov (United States)

    Minier, Jean-Pierre; Profeta, Christophe

    2015-11-01

    This article analyzes the status of two classical one-particle probability density function (PDF) descriptions of the dynamics of discrete particles dispersed in turbulent flows. The first PDF formulation considers only the process made up by particle position and velocity Zp=(xp,Up) and is represented by its PDF p (t ;yp,Vp) which is the solution of a kinetic PDF equation obtained through a flux closure based on the Furutsu-Novikov theorem. The second PDF formulation includes fluid variables into the particle state vector, for example, the fluid velocity seen by particles Zp=(xp,Up,Us) , and, consequently, handles an extended PDF p (t ;yp,Vp,Vs) which is the solution of a dynamic PDF equation. For high-Reynolds-number fluid flows, a typical formulation of the latter category relies on a Langevin model for the trajectories of the fluid seen or, conversely, on a Fokker-Planck equation for the extended PDF. In the present work, a new derivation of the kinetic PDF equation is worked out and new physical expressions of the dispersion tensors entering the kinetic PDF equation are obtained by starting from the extended PDF and integrating over the fluid seen. This demonstrates that, under the same assumption of a Gaussian colored noise and irrespective of the specific stochastic model chosen for the fluid seen, the kinetic PDF description is the marginal of a dynamic PDF one. However, a detailed analysis reveals that kinetic PDF models of particle dynamics in turbulent flows described by statistical correlations constitute incomplete stand-alone PDF descriptions and, moreover, that present kinetic-PDF equations are mathematically ill posed. This is shown to be the consequence of the non-Markovian characteristic of the stochastic process retained to describe the system and the use of an external colored noise. Furthermore, developments bring out that well-posed PDF descriptions are essentially due to a proper choice of the variables selected to describe physical systems

  13. Redefining the transcriptional regulatory dynamics of classically and alternatively activated macrophages by deepCAGE transcriptomics

    KAUST Repository

    Roy, S.

    2015-06-27

    Classically or alternatively activated macrophages (M1 and M2, respectively) play distinct and important roles for microbiocidal activity, regulation of inflammation and tissue homeostasis. Despite this, their transcriptional regulatory dynamics are poorly understood. Using promoter-level expression profiling by non-biased deepCAGE we have studied the transcriptional dynamics of classically and alternatively activated macrophages. Transcription factor (TF) binding motif activity analysis revealed four motifs, NFKB1_REL_RELA, IRF1,2, IRF7 and TBP that are commonly activated but have distinct activity dynamics in M1 and M2 activation. We observe matching changes in the expression profiles of the corresponding TFs and show that only a restricted set of TFs change expression. There is an overall drastic and transient up-regulation in M1 and a weaker and more sustainable up-regulation in M2. Novel TFs, such as Thap6, Maff, (M1) and Hivep1, Nfil3, Prdm1, (M2) among others, were suggested to be involved in the activation processes. Additionally, 52 (M1) and 67 (M2) novel differentially expressed genes and, for the first time, several differentially expressed long non-coding RNA (lncRNA) transcriptome markers were identified. In conclusion, the finding of novel motifs, TFs and protein-coding and lncRNA genes is an important step forward to fully understand the transcriptional machinery of macrophage activation.

  14. Classical molecular dynamics simulations of fusion and fragmentation in fullerene-fullerene collisions

    International Nuclear Information System (INIS)

    Verkhovtsev, A.; Korol, A.V.; Solovyov, A.V.

    2017-01-01

    We present the results of classical molecular dynamics simulations of collision-induced fusion and fragmentation of C 60 fullerenes, performed by means of the MBN Explorer software package. The simulations provide information on structural differences of the fused compound depending on kinematics of the collision process. The analysis of fragmentation dynamics at different initial conditions shows that the size distributions of produced molecular fragments are peaked for dimers, which is in agreement with a well-established mechanism of C 60 fragmentation via preferential C 2 emission. Atomic trajectories of the colliding particles are analyzed and different fragmentation patterns are observed and discussed. On the basis of the performed simulations, characteristic time of C 2 emission is estimated as a function of collision energy. The results are compared with experimental time-of-flight distributions of molecular fragments and with earlier theoretical studies. Considering the widely explored case study of C 60 -C 60 collisions, we demonstrate broad capabilities of the MBN Explorer software, which can be utilized for studying collisions of a broad variety of nano-scale and bio-molecular systems by means of classical molecular dynamics. (authors)

  15. Lattice constants of pure methane and carbon dioxide hydrates at low temperatures. Implementing quantum corrections to classical molecular dynamics studies

    Energy Technology Data Exchange (ETDEWEB)

    Costandy, Joseph; Michalis, Vasileios K.; Economou, Ioannis G., E-mail: i.tsimpanogiannis@qatar.tamu.edu, E-mail: ioannis.economou@qatar.tamu.edu [Chemical Engineering Program, Texas A& M University at Qatar, P.O. Box 23874, Doha (Qatar); Tsimpanogiannis, Ioannis N., E-mail: i.tsimpanogiannis@qatar.tamu.edu, E-mail: ioannis.economou@qatar.tamu.edu [Chemical Engineering Program, Texas A& M University at Qatar, P.O. Box 23874, Doha (Qatar); Environmental Research Laboratory, National Center for Scientific Research NCSR “Demokritos,” 15310 Aghia Paraskevi, Attikis (Greece); Stubos, Athanassios K. [Environmental Research Laboratory, National Center for Scientific Research NCSR “Demokritos,” 15310 Aghia Paraskevi, Attikis (Greece)

    2016-03-28

    We introduce a simple correction to the calculation of the lattice constants of fully occupied structure sI methane or carbon dioxide pure hydrates that are obtained from classical molecular dynamics simulations using the TIP4PQ/2005 water force field. The obtained corrected lattice constants are subsequently used in order to obtain isobaric thermal expansion coefficients of the pure gas hydrates that exhibit a trend that is significantly closer to the experimental behavior than previously reported classical molecular dynamics studies.

  16. Quantum-classical dynamics of scattering processes in adiabatic and diabatic representations

    International Nuclear Information System (INIS)

    Puzari, Panchanan; Sarkar, Biplab; Adhikari, Satrajit

    2004-01-01

    We demonstrate the workability of a TDDVR based [J. Chem. Phys. 118, 5302 (2003)], novel quantum-classical approach, for simulating scattering processes on a quasi-Jahn-Teller model [J. Chem. Phys. 105, 9141 (1996)] surface. The formulation introduces a set of DVR grid points defined by the Hermite part of the basis set in each dimension and allows the movement of grid points around the central trajectory. With enough trajectories (grid points), the method converges to the exact quantum formulation whereas with only one grid point, we recover the conventional molecular dynamics approach. The time-dependent Schroedinger equation and classical equations of motion are solved self-consistently and electronic transitions are allowed anywhere in the configuration space among any number of coupled states. Quantum-classical calculations are performed on diabatic surfaces (two and three) to reveal the effects of symmetry on inelastic and reactive state-to-state transition probabilities, along with calculations on an adiabatic surface with ordinary Born-Oppenheimer approximation. Excellent agreement between TDDVR and DVR results is obtained in both the representations

  17. Comprehensive study of the dynamics of a classical Kitaev Spin Liquid

    Science.gov (United States)

    Samarakoon, Anjana; Banerjee, Arnab; Batista, Cristian; Kamiya, Yoshitomo; Tennant, Alan; Nagler, Stephen

    Quantum spin liquids (QSLs) have achieved great interest in both theoretical and experimental condensed matter physics due to their remarkable topological properties. Among many different candidates, the Kitaev model on the honeycomb lattice is a 2D prototypical QSL which can be experimentally studied in materials based on iridium or ruthenium.Here we study the spin-1/2 Kitaev model using classical Monte-Carlo and semiclassical spin dynamics of classical spins on a honeycomb lattice. Both real and reciprocal space pictures highlighting the differences and similarities of the results to the linear spin wave theory will be discussed in terms dispersion relations of the pure-Kitaev limit and beyond. Interestingly, this technique could capture some of the salient features of the exact quantum solution of the Kitaev model, such as features resembling the Majorana-like mode comparable to the Kitaev energy, which is spectrally narrowed compared to the quantum result, can be explained by magnon excitations on fluctuating onedimensional manifolds (loops). Hence the difference from the classical limit to the quantum limit can be understood by the fractionalization of a magnon to Majorana fermions. The calculations will be directly compared with our neutron scattering data on α-RuCl3 which is a prime candidate for experimental realization of Kitaev physics.

  18. Relativistic classical and quantum dynamics in intense crossed laser beams of various polarizations

    Directory of Open Access Journals (Sweden)

    M. Verschl

    2007-02-01

    Full Text Available The dynamics of an electron in crossed laser fields is investigated analytically. Two different standing wave configurations are compared. The counterpropagating laser waves are either linearly or circularly polarized. Both configurations have in common that there are one-dimensional trajectories on which the electron can oscillate with vanishing Lorentz force. The dynamics is analyzed for the situations when the electron moves in the vicinity of these ideal axes. If the laser intensities imply nonrelativistic electron dynamics, the system is described quantum mechanically. A semiclassical treatment renders the strongly relativistic regime accessible as well. To describe relativistic wave packets, the results of the classical analysis are employed for a Monte Carlo ensemble. This allows for a comparison of the wave packet dynamics for both configurations in the strongly relativistic regime. It is found for certain cases that relativity slows down the dynamics, i.e., for higher laser intensities, wave packet spreading and the drift away from the ideal axis of vanishing Lorentz force are shown to be increasingly suppressed.

  19. Carbon Nanotube Based Molecular Electronics and Motors: A View from Classical and Quantum Dynamics Simulations

    Science.gov (United States)

    Srivastava, Deepak; Saini, Subhash (Technical Monitor)

    1998-01-01

    The tubular forms of fullerenes popularly known as carbon nanotubes are experimentally produced as single-, multiwall, and rope configurations. The nanotubes and nanoropes have shown to exhibit unusual mechanical and electronic properties. The single wall nanotubes exhibit both semiconducting and metallic behavior. In short undefected lengths they are the known strongest fibers which are unbreakable even when bent in half. Grown in ropes their tensile strength is approximately 100 times greater than steel at only one sixth the weight. Employing large scale classical and quantum molecular dynamics simulations we will explore the use of carbon nanotubes and carbon nanotube junctions in 2-, 3-, and 4-point molecular electronic device components, dynamic strength characterization for compressive, bending and torsional strains, and chemical functionalization for possible use in a nanoscale molecular motor. The above is an unclassified material produced for non-competitive basic research in the nanotechnology area.

  20. Three-dimensional lagrangian approach to the classical relativistic dynamics of directly interacting particles

    International Nuclear Information System (INIS)

    Gaida, R.P.; Kluchkousky, Ya.B.; Tretyak, V.I.

    1987-01-01

    In the present report the main attention is paid to the interrelations of various three-dimensional approaches and to the relation of the latter to the Fokker-type action formalism; the problem of the correspondence between three-dimensional descriptions and singular Lagrangian formalism will be shortly concerned. The authors start with the three-dimensional Lagrangian formulation of the classical RDIT. The generality of this formalism enables, similarly as in the non-relativistic case, to consider it as a central link explaining naturally a number of features of other three-dimensional approaches, namely Newtonian (based directly on second order equations of motion) and Hamiltonian ones). It is also capable of describing four-dimensional manifestly covariant models using Fokker action integrals and singular Lagrangians

  1. Environment and initial state engineered dynamics of quantum and classical correlations

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Cheng-Zhi, E-mail: czczwang@outlook.com; Li, Chun-Xian; Guo, Yu; Lu, Geng-Biao; Ding, Kai-He

    2016-11-15

    Based on an open exactly solvable system coupled to an environment with nontrivial spectral density, we connect the features of quantum and classical correlations with some features of the environment, initial states of the system, and the presence of initial system–environment correlations. Some interesting features not revealed before are observed by changing the structure of environment, the initial states of system, and the presence of initial system–environment correlations. The main results are as follows. (1) Quantum correlations exhibit temporary freezing and permanent freezing even at high temperature of the environment, for which the necessary and sufficient conditions are given by three propositions. (2) Quantum correlations display a transition from temporary freezing to permanent freezing by changing the structure of environment. (3) Quantum correlations can be enhanced all the time, for which the condition is put forward. (4) The one-to-one dependency relationship between all kinds of dynamic behaviors of quantum correlations and the initial states of the system as well as environment structure is established. (5) In the presence of initial system–environment correlations, quantum correlations under local environment exhibit temporary multi-freezing phenomenon. While under global environment they oscillate, revive, and damp, an explanation for which is given. - Highlights: • Various interesting behaviors of quantum and classical correlations are observed in an open exactly solvable model. • The important effects of the bath structure on quantum and classical correlations are revealed. • The one-to-one correspondence between the type of dynamical behavior of quantum discord and the initial state is given. • Quantum correlations are given in the presence of initial qubits–bath correlations.

  2. Environment and initial state engineered dynamics of quantum and classical correlations

    International Nuclear Information System (INIS)

    Wang, Cheng-Zhi; Li, Chun-Xian; Guo, Yu; Lu, Geng-Biao; Ding, Kai-He

    2016-01-01

    Based on an open exactly solvable system coupled to an environment with nontrivial spectral density, we connect the features of quantum and classical correlations with some features of the environment, initial states of the system, and the presence of initial system–environment correlations. Some interesting features not revealed before are observed by changing the structure of environment, the initial states of system, and the presence of initial system–environment correlations. The main results are as follows. (1) Quantum correlations exhibit temporary freezing and permanent freezing even at high temperature of the environment, for which the necessary and sufficient conditions are given by three propositions. (2) Quantum correlations display a transition from temporary freezing to permanent freezing by changing the structure of environment. (3) Quantum correlations can be enhanced all the time, for which the condition is put forward. (4) The one-to-one dependency relationship between all kinds of dynamic behaviors of quantum correlations and the initial states of the system as well as environment structure is established. (5) In the presence of initial system–environment correlations, quantum correlations under local environment exhibit temporary multi-freezing phenomenon. While under global environment they oscillate, revive, and damp, an explanation for which is given. - Highlights: • Various interesting behaviors of quantum and classical correlations are observed in an open exactly solvable model. • The important effects of the bath structure on quantum and classical correlations are revealed. • The one-to-one correspondence between the type of dynamical behavior of quantum discord and the initial state is given. • Quantum correlations are given in the presence of initial qubits–bath correlations.

  3. Dynamics of classical particles in oval or elliptic billiards with a dispersing mechanism

    International Nuclear Information System (INIS)

    Costa, Diogo Ricardo da; Dettmann, Carl P.; Oliveira, Juliano A. de; Leonel, Edson D.

    2015-01-01

    Some dynamical properties for an oval billiard with a scatterer in its interior are studied. The dynamics consists of a classical particle colliding between an inner circle and an external boundary given by an oval, elliptical, or circle shapes, exploring for the first time some natural generalizations. The billiard is indeed a generalization of the annular billiard, which is of strong interest for understanding marginally unstable periodic orbits and their role in the boundary between regular and chaotic regions in both classical and quantum (including experimental) systems. For the oval billiard, which has a mixed phase space, the presence of an obstacle is an interesting addition. We demonstrate, with details, how to obtain the equations of the mapping, and the changes in the phase space are discussed. We study the linear stability of some fixed points and show both analytically and numerically the occurrence of direct and inverse parabolic bifurcations. Lyapunov exponents and generalized bifurcation diagrams are obtained. Moreover, histograms of the number of successive iterations for orbits that stay in a cusp are studied. These histograms are shown to be scaling invariant when changing the radius of the scatterer, and they have a power law slope around −3. The results here can be generalized to other kinds of external boundaries

  4. Exploring the 7:4 mean motion resonance—I: Dynamical evolution of classical transneptunian objects

    Science.gov (United States)

    Lykawka, Patryk Sofia; Mukai, Tadashi

    2005-09-01

    In the transneptunian classical region ( 42AUunexpected orbital excitation in eccentricity and inclination, dynamically distinct populations and the presence of chaotic regions are observed. For instance, the 7:4 mean motion resonance ( a˜43.7AU) appears to have been causing unique dynamical excitation according to observational evidences, namely, an apparent shallow gap in number density and anomalies in the colour distribution, both features enhanced near the 7:4 mean motion resonance location. In order to investigate the resonance dynamics, we present extensive computer simulation results totalizing almost 10,000 test particles under the effect of the four giant planets for the age of the solar system. A chaotic diffusion experiment was also performed to follow tracks in phase space over 4-5 Gyr. The 7:4 mean motion resonance is weakly chaotic causing irregular eccentricity and inclination evolution for billions of years. Most 7:4 resonant particles suffered significant eccentricities and/or inclinations excitation, an outcome shared even by those located in the vicinity of the resonance. Particles in stable resonance locking are rare and usually had 0.25typically leaving the resonance (and being scattered) after reaching a critical e˜0.2. The escape happened in 10 8-10 9 yr time scales. Concerning the inclination dependence for 7:4 resonants, we found strong instability islands for approximately i>10°. Taking into account those particles still locked in the resonance at the end of the simulations, we determined a retainability of 12-15% for real 7:4 resonant transneptunian objects (TNOs). Lastly, our results demonstrate that classical TNOs associated with the 7:4 mean motion resonance have been evolving continuously until present with non-negligible mixing of populations.

  5. Quantum circuit dynamics via path integrals: Is there a classical action for discrete-time paths?

    International Nuclear Information System (INIS)

    Penney, Mark D; Koh, Dax Enshan; Spekkens, Robert W

    2017-01-01

    It is straightforward to compute the transition amplitudes of a quantum circuit using the sum-over-paths methodology when the gates in the circuit are balanced, where a balanced gate is one for which all non-zero transition amplitudes are of equal magnitude. Here we consider the question of whether, for such circuits, the relative phases of different discrete-time paths through the configuration space can be defined in terms of a classical action, as they are for continuous-time paths. We show how to do so for certain kinds of quantum circuits, namely, Clifford circuits where the elementary systems are continuous-variable systems or discrete systems of odd-prime dimension. These types of circuit are distinguished by having phase-space representations that serve to define their classical counterparts. For discrete systems, the phase-space coordinates are also discrete variables. We show that for each gate in the generating set, one can associate a symplectomorphism on the phase-space and to each of these one can associate a generating function, defined on two copies of the configuration space. For discrete systems, the latter association is achieved using tools from algebraic geometry. Finally, we show that if the action functional for a discrete-time path through a sequence of gates is defined using the sum of the corresponding generating functions, then it yields the correct relative phases for the path-sum expression. These results are likely to be relevant for quantizing physical theories where time is fundamentally discrete, characterizing the classical limit of discrete-time quantum dynamics, and proving complexity results for quantum circuits. (paper)

  6. Quantum circuit dynamics via path integrals: Is there a classical action for discrete-time paths?

    Science.gov (United States)

    Penney, Mark D.; Enshan Koh, Dax; Spekkens, Robert W.

    2017-07-01

    It is straightforward to compute the transition amplitudes of a quantum circuit using the sum-over-paths methodology when the gates in the circuit are balanced, where a balanced gate is one for which all non-zero transition amplitudes are of equal magnitude. Here we consider the question of whether, for such circuits, the relative phases of different discrete-time paths through the configuration space can be defined in terms of a classical action, as they are for continuous-time paths. We show how to do so for certain kinds of quantum circuits, namely, Clifford circuits where the elementary systems are continuous-variable systems or discrete systems of odd-prime dimension. These types of circuit are distinguished by having phase-space representations that serve to define their classical counterparts. For discrete systems, the phase-space coordinates are also discrete variables. We show that for each gate in the generating set, one can associate a symplectomorphism on the phase-space and to each of these one can associate a generating function, defined on two copies of the configuration space. For discrete systems, the latter association is achieved using tools from algebraic geometry. Finally, we show that if the action functional for a discrete-time path through a sequence of gates is defined using the sum of the corresponding generating functions, then it yields the correct relative phases for the path-sum expression. These results are likely to be relevant for quantizing physical theories where time is fundamentally discrete, characterizing the classical limit of discrete-time quantum dynamics, and proving complexity results for quantum circuits.

  7. Oscillating dipole layer facing a conducting plane: a classical analogue of the dynamical Casimir effect

    Energy Technology Data Exchange (ETDEWEB)

    Fosco, César D. [Centro Atómico Bariloche, Instituto Balseiro, Comisión Nacional de Energía Atómica, R8402AGP, Bariloche (Argentina); Lombardo, Fernando C., E-mail: lombardo@df.uba.ar [Departamento de Física Juan José Giambiagi, FCEyN UBA and IFIBA CONICET-UBA, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, Pabellón I, 1428, Buenos Aires (Argentina)

    2015-12-17

    We study the properties of the classical electromagnetic radiation produced by two physically different yet closely related systems, which may be regarded as classical analogues of the dynamical Casimir effect. They correspond to two flat, infinite, parallel planes, one of them static and imposing perfect-conductor boundary conditions, while the other performs a rigid oscillatory motion. The systems differ just in the electrical properties of the oscillating plane: one of them is just a planar dipole layer (representing, for instance, a small-width electret). The other, instead, has a dipole layer on the side which faces the static plane, but behaves as a conductor on the other side: this can be used as a representation of a conductor endowed with patch potentials (on the side which faces the conducting plane). We evaluate, in both cases, the dissipative flux of energy between the system and its environment, showing that, at least for small mechanical oscillation amplitudes, it can be written in terms of the dipole layer autocorrelation function. We show that there are resonances as a function of the frequency of the mechanical oscillation.

  8. Oscillating dipole layer facing a conducting plane: a classical analogue of the dynamical Casimir effect

    Energy Technology Data Exchange (ETDEWEB)

    Fosco, Cesar D. [Comision Nacional de Energia Atomica, Centro Atomico Bariloche, Instituto Balseiro, Bariloche (Argentina); Lombardo, Fernando C. [Ciudad Universitaria, Departamento de Fisica Juan Jose Giambiagi, FCEyN UBA y IFIBA CONICET-UBA, Facultad de Ciencias Exactas y Naturales, Buenos Aires (Argentina)

    2015-12-15

    We study the properties of the classical electromagnetic radiation produced by two physically different yet closely related systems, which may be regarded as classical analogues of the dynamical Casimir effect. They correspond to two flat, infinite, parallel planes, one of them static and imposing perfect-conductor boundary conditions, while the other performs a rigid oscillatory motion. The systems differ just in the electrical properties of the oscillating plane: one of them is just a planar dipole layer (representing, for instance, a small-width electret). The other, instead, has a dipole layer on the side which faces the static plane, but behaves as a conductor on the other side: this can be used as a representation of a conductor endowed with patch potentials (on the side which faces the conducting plane). We evaluate, in both cases, the dissipative flux of energy between the system and its environment, showing that, at least for small mechanical oscillation amplitudes, it can be written in terms of the dipole layer autocorrelation function. We show that there are resonances as a function of the frequency of the mechanical oscillation. (orig.)

  9. Nonadiabatic semiclassical dynamics in the mixed quantum-classical initial value representation

    Science.gov (United States)

    Church, Matthew S.; Hele, Timothy J. H.; Ezra, Gregory S.; Ananth, Nandini

    2018-03-01

    We extend the Mixed Quantum-Classical Initial Value Representation (MQC-IVR), a semiclassical method for computing real-time correlation functions, to electronically nonadiabatic systems using the Meyer-Miller-Stock-Thoss (MMST) Hamiltonian in order to treat electronic and nuclear degrees of freedom (dofs) within a consistent dynamic framework. We introduce an efficient symplectic integration scheme, the MInt algorithm, for numerical time evolution of the phase space variables and monodromy matrix under the non-separable MMST Hamiltonian. We then calculate the probability of transmission through a curve crossing in model two-level systems and show that MQC-IVR reproduces quantum-limit semiclassical results in good agreement with exact quantum methods in one limit, and in the other limit yields results that are in keeping with classical limit semiclassical methods like linearized IVR. Finally, exploiting the ability of the MQC-IVR to quantize different dofs to different extents, we present a detailed study of the extents to which quantizing the nuclear and electronic dofs improves numerical convergence properties without significant loss of accuracy.

  10. Oscillating dipole layer facing a conducting plane: a classical analogue of the dynamical Casimir effect

    International Nuclear Information System (INIS)

    Fosco, Cesar D.; Lombardo, Fernando C.

    2015-01-01

    We study the properties of the classical electromagnetic radiation produced by two physically different yet closely related systems, which may be regarded as classical analogues of the dynamical Casimir effect. They correspond to two flat, infinite, parallel planes, one of them static and imposing perfect-conductor boundary conditions, while the other performs a rigid oscillatory motion. The systems differ just in the electrical properties of the oscillating plane: one of them is just a planar dipole layer (representing, for instance, a small-width electret). The other, instead, has a dipole layer on the side which faces the static plane, but behaves as a conductor on the other side: this can be used as a representation of a conductor endowed with patch potentials (on the side which faces the conducting plane). We evaluate, in both cases, the dissipative flux of energy between the system and its environment, showing that, at least for small mechanical oscillation amplitudes, it can be written in terms of the dipole layer autocorrelation function. We show that there are resonances as a function of the frequency of the mechanical oscillation. (orig.)

  11. Iterative quantum-classical path integral with dynamically consistent state hopping

    Energy Technology Data Exchange (ETDEWEB)

    Walters, Peter L.; Makri, Nancy [Department of Chemistry, University of Illinois, Urbana, Illinois 61801 (United States)

    2016-01-28

    We investigate the convergence of iterative quantum-classical path integral calculations in sluggish environments strongly coupled to a quantum system. The number of classical trajectories, thus the computational cost, grows rapidly (exponentially, unless filtering techniques are employed) with the memory length included in the calculation. We argue that the choice of the (single) trajectory branch during the time preceding the memory interval can significantly affect the memory length required for convergence. At short times, the trajectory branch associated with the reactant state improves convergence by eliminating spurious memory. We also introduce an instantaneous population-based probabilistic scheme which introduces state-to-state hops in the retained pre-memory trajectory branch, and which is designed to choose primarily the trajectory branch associated with the reactant at early times, but to favor the product state more as the reaction progresses to completion. Test calculations show that the dynamically consistent state hopping scheme leads to accelerated convergence and a dramatic reduction of computational effort.

  12. Classical study of the rovibrational dynamics of a polar diatomic molecule in static electric fields

    Energy Technology Data Exchange (ETDEWEB)

    Inarrea, Manuel, E-mail: manuel.inarrea@unirioja.e [Area de Fisica, Universidad de la Rioja, E-26006 Logrono (Spain); Salas, J. Pablo [Area de Fisica, Universidad de la Rioja, E-26006 Logrono (Spain); Gonzalez-Ferez, Rosario [Instituto ' Carlos I' de Fisica Teorica y Computacional, Universidad de Granada, E-18071 Granada (Spain); Departamento de Fisica Atomica, Molecular y Nuclear, Universidad de Granada, E-18071 Granada (Spain); Schmelcher, Peter [Theoretische Chemie, Physikalisch-Chemisches Institut, D-69120 Heidelberg (Germany); Physikalisches Institut, Universitaet Heidelberg, D-69120 Heidelberg (Germany)

    2010-01-04

    We study the classical dynamics of a polar diatomic molecule in the presence of a strong static homogeneous electric field. Our full rovibrational investigation includes the interaction with the field due to the permanent electric dipole moment and the polarizability of the molecule. Using the LiCs molecule as a prototype, we explore the stability of the equilibrium points and their bifurcations as the field strength is increased. The phase space structure and its dependence on the energy and field strength are analyzed in detail. We demonstrate that depending on the field strength and on the energy, the phase space is characterized either by regular features or by small stochastic layers of chaotic motion.

  13. Formaldehyde roaming dynamics: Comparison of quasi-classical trajectory calculations and experiments.

    Science.gov (United States)

    Houston, Paul L; Wang, Xiaohong; Ghosh, Aryya; Bowman, Joel M; Quinn, Mitchell S; Kable, Scott H

    2017-07-07

    The photodissociation dynamics of roaming in formaldehyde are studied by comparing quasi-classical trajectory calculations performed on a new potential energy surface (PES) to new and detailed experimental results detailing the CO + H 2 product state distributions and their correlations. The new PES proves to be a significant improvement over the past one, now more than a decade old. The new experiments probe both the CO and H 2 products of the formaldehyde dissociation. The experimental and trajectory data offer unprecedented detail about the correlations between internal states of the CO and H 2 dissociation products as well as information on how these distributions are different for the roaming and transition-state pathways. The data investigated include, for dissociation on the formaldehyde 2 1 4 3 band, (a) the speed distributions for individual vibrational/rotational states of the CO products, providing information about the correlated internal energy distributions of the H 2 product, and (b) the rotational and vibrational distributions for the CO and H 2 products as well as the contributions to each from both the transition state and roaming channels. The agreement between the trajectory and experimental data is quite satisfactory, although minor differences are noted. The general agreement provides support for future use of the experimental techniques and the new PES in understanding the dynamics of photodissociative processes.

  14. Decoherence and tripartite entanglement dynamics in the presence of Gaussian and non-Gaussian classical noise

    Energy Technology Data Exchange (ETDEWEB)

    Kenfack, Lionel Tenemeza, E-mail: kenfacklionel300@gmail.com [Mesoscopic and Multilayer Structure Laboratory, Department of Physics, Faculty of Science, University of Dschang, PO Box: 67 Dschang (Cameroon); Tchoffo, Martin; Fai, Lukong Cornelius [Mesoscopic and Multilayer Structure Laboratory, Department of Physics, Faculty of Science, University of Dschang, PO Box: 67 Dschang (Cameroon); Fouokeng, Georges Collince [Mesoscopic and Multilayer Structure Laboratory, Department of Physics, Faculty of Science, University of Dschang, PO Box: 67 Dschang (Cameroon); Laboratoire de Génie des Matériaux, Pôle Recherche-Innovation-Entrepreneuriat (PRIE), Institut Universitaire de la Côte, BP 3001 Douala (Cameroon)

    2017-04-15

    We address the entanglement dynamics of a three-qubit system interacting with a classical fluctuating environment described either by a Gaussian or non-Gaussian noise in three different configurations namely: common, independent and mixed environments. Specifically, we focus on the Ornstein-Uhlenbeck (OU) noise and the random telegraph noise (RTN). The qubits are prepared in a state composed of a Greenberger-Horne-Zeilinger (GHZ) and a W state. With the help of the tripartite negativity, we show that the entanglement evolution is not only affected by the type of system-environment coupling but also by the kind and the memory properties of the considered noise. We also compared the dynamics induced by the two kinds of noise and we find that even if both noises have a Lorentzian spectrum, the effects of the OU noise cannot be in a simple way deduced from those of the RTN and vice-versa. In addition, we show that the entanglement can be indefinitely preserved when the qubits are coupled to the environmental noise in a common environment (CE). Finally, the presence or absence of peculiar phenomena such as entanglement revivals (ER) and entanglement sudden death (ESD) is observed.

  15. Decoherence and tripartite entanglement dynamics in the presence of Gaussian and non-Gaussian classical noise

    International Nuclear Information System (INIS)

    Kenfack, Lionel Tenemeza; Tchoffo, Martin; Fai, Lukong Cornelius; Fouokeng, Georges Collince

    2017-01-01

    We address the entanglement dynamics of a three-qubit system interacting with a classical fluctuating environment described either by a Gaussian or non-Gaussian noise in three different configurations namely: common, independent and mixed environments. Specifically, we focus on the Ornstein-Uhlenbeck (OU) noise and the random telegraph noise (RTN). The qubits are prepared in a state composed of a Greenberger-Horne-Zeilinger (GHZ) and a W state. With the help of the tripartite negativity, we show that the entanglement evolution is not only affected by the type of system-environment coupling but also by the kind and the memory properties of the considered noise. We also compared the dynamics induced by the two kinds of noise and we find that even if both noises have a Lorentzian spectrum, the effects of the OU noise cannot be in a simple way deduced from those of the RTN and vice-versa. In addition, we show that the entanglement can be indefinitely preserved when the qubits are coupled to the environmental noise in a common environment (CE). Finally, the presence or absence of peculiar phenomena such as entanglement revivals (ER) and entanglement sudden death (ESD) is observed.

  16. System Design Description Salt Well Liquid Pumping Dynamic Simulation

    International Nuclear Information System (INIS)

    HARMSEN, R.W.

    1999-01-01

    The Salt Well Liquid (SWL) Pumping Dynamic Simulation used by the single-shell tank (SST) Interim Stabilization Project is described. A graphical dynamic simulation predicts SWL removal from 29 SSTs using an exponential function and unique time constant for each SST. Increasing quarterly efficiencies are applied to adjust the pumping rates during fiscal year 2000

  17. Consequences of nonclassical measurement for the algorithmic description of continuous dynamical systems

    Science.gov (United States)

    Fields, Chris

    1989-01-01

    Continuous dynamical systems intuitively seem capable of more complex behavior than discrete systems. If analyzed in the framework of the traditional theory of computation, a continuous dynamical system with countablely many quasistable states has at least the computational power of a universal Turing machine. Such an analyses assumes, however, the classical notion of measurement. If measurement is viewed nonclassically, a continuous dynamical system cannot, even in principle, exhibit behavior that cannot be simulated by a universal Turing machine.

  18. PREFACE: IARD 2012: 8th Biennial Conference on Classical and Quantum Relativistic Dynamics of Particles and Fields

    Science.gov (United States)

    Horwitz, L. P.; Land, Martin C.; Gill, Tepper; Lusanna, Luca; Salucci, Paolo

    2013-04-01

    Although the subject of relativistic dynamics has been explored, from both classical and quantum mechanical points of view, since the work of Einstein and Dirac, its most striking development has been in the framework of quantum field theory. The very accurate calculations of spectral and scattering properties, for example, of the anomalous magnetic moment of the electron and the Lamb shift in quantum electrodynamics, and many qualitative features of the strong and electroweak interactions, demonstrate the very great power of description achieved in this framework. Yet, many fundamental questions remain to be clarified, such as the structure of classical relativistic dynamical theories on the level of Hamilton and Lagrange in Minkowski space as well as on the curved manifolds of general relativity. There moreover remains the important question of the covariant classical description of systems at high energy for which particle production effects are not large, such as discussed in Synge's book, The Relativistic Gas, and in Balescu's book on relativistic statistical mechanics. In recent years, the study of high energy plasmas and heavy ion collisions has emphasized the importance of developing the techniques of relativistic mechanics. The results of Lindner et al [Physical Review Letters 95 0040401 (2005)] as well as the more recent proposal of Palacios et al [Phys. Rev. Lett. 103 253001 (2009)] and others, have shown that there must be a quantum theory with coherence in time. Such a theory, manifestly covariant under the transformations of special relativity with an invariant evolution parameter, such as that of Stueckelberg [Helv. Phys. Acta 14 322, 588 (1941); 15 23 (1942); see also R P Feynman Phys. Rev. 80 4401 and J S Schwinger Phys. Rev. 82 664 (1951)] could provide a suitable basis for the study of such questions, as well as many others for which the application of the standard methods of quantum field theory are difficult to manage, involving, in particular

  19. Dissipative dynamics with the corrected propagator method. Numerical comparison between fully quantum and mixed quantum/classical simulations

    International Nuclear Information System (INIS)

    Gelman, David; Schwartz, Steven D.

    2010-01-01

    The recently developed quantum-classical method has been applied to the study of dissipative dynamics in multidimensional systems. The method is designed to treat many-body systems consisting of a low dimensional quantum part coupled to a classical bath. Assuming the approximate zeroth order evolution rule, the corrections to the quantum propagator are defined in terms of the total Hamiltonian and the zeroth order propagator. Then the corrections are taken to the classical limit by introducing the frozen Gaussian approximation for the bath degrees of freedom. The evolution of the primary part is governed by the corrected propagator yielding the exact quantum dynamics. The method has been tested on two model systems coupled to a harmonic bath: (i) an anharmonic (Morse) oscillator and (ii) a double-well potential. The simulations have been performed at zero temperature. The results have been compared to the exact quantum simulations using the surrogate Hamiltonian approach.

  20. Theory of linear physical systems theory of physical systems from the viewpoint of classical dynamics, including Fourier methods

    CERN Document Server

    Guillemin, Ernst A

    2013-01-01

    An eminent electrical engineer and authority on linear system theory presents this advanced treatise, which approaches the subject from the viewpoint of classical dynamics and covers Fourier methods. This volume will assist upper-level undergraduates and graduate students in moving from introductory courses toward an understanding of advanced network synthesis. 1963 edition.

  1. Classical behaviour of macroscopic bodies and quantum measurements

    International Nuclear Information System (INIS)

    Ghirardi, G.; Rimini, A.; Weber, T.

    1986-01-01

    This report describes a recent attempt of giving a consistent and unified description of microscopic and macroscopic phenomena. The model presented in this paper exhibits the nice features of leaving unaltered the quantum description of microsystems and of accounting for the classical behaviour of the macroscopic objects when their dynamical evolution is consistently deduced from the dynamics of their elementary constituents

  2. A COMPREHENSIVE STUDY OF HYDROGEN ADSORBING TO AMORPHOUS WATER ICE: DEFINING ADSORPTION IN CLASSICAL MOLECULAR DYNAMICS

    Energy Technology Data Exchange (ETDEWEB)

    Dupuy, John L.; Lewis, Steven P.; Stancil, P. C. [Department of Physics and Astronomy and the Center for Simulational Physics, University of Georgia, Athens, GA 30602 (United States)

    2016-11-01

    Gas–grain and gas–phase reactions dominate the formation of molecules in the interstellar medium (ISM). Gas–grain reactions require a substrate (e.g., a dust or ice grain) on which the reaction is able to occur. The formation of molecular hydrogen (H{sub 2}) in the ISM is the prototypical example of a gas–grain reaction. In these reactions, an atom of hydrogen will strike a surface, stick to it, and diffuse across it. When it encounters another adsorbed hydrogen atom, the two can react to form molecular hydrogen and then be ejected from the surface by the energy released in the reaction. We perform in-depth classical molecular dynamics simulations of hydrogen atoms interacting with an amorphous water-ice surface. This study focuses on the first step in the formation process; the sticking of the hydrogen atom to the substrate. We find that careful attention must be paid in dealing with the ambiguities in defining a sticking event. The technical definition of a sticking event will affect the computed sticking probabilities and coefficients. Here, using our new definition of a sticking event, we report sticking probabilities and sticking coefficients for nine different incident kinetic energies of hydrogen atoms [5–400 K] across seven different temperatures of dust grains [10–70 K]. We find that probabilities and coefficients vary both as a function of grain temperature and incident kinetic energy over the range of 0.99–0.22.

  3. Microscopic description of 258Fm fission dynamic with pairing

    Directory of Open Access Journals (Sweden)

    Scamps Guillaume

    2016-01-01

    Full Text Available Fission dynamic remains a challenge for nuclear microscopic theories. In order to understand the dynamic of the last stage of the fission process, the time-dependent Hartree-Fock approach with BCS pairing is applied to the describe the fission of the 258Fm. A good agreement is found for the one-body observables: the total kinetic energy and the average mass asymmetry. The non-physical dependence of two-body observables with the initial shape is discussed.

  4. Macroscopic models for vehicular flows and crowd dynamics theory and applications classical and non–classical advanced mathematics for real life applications

    CERN Document Server

    Rosini, Massimiliano Daniele

    2013-01-01

    This monograph  presents a systematic treatment of the theory for hyperbolic conservation laws and their applications to vehicular traffics and crowd dynamics. In the first part of the book, the author presents very basic considerations and gradually introduces the mathematical tools necessary to describe and understand the mathematical models developed in the following parts focusing on vehicular and pedestrian traffic. The book is a self-contained valuable resource for advanced courses in mathematical modeling, physics and civil engineering. A number of examples and figures facilitate a better understanding of the underlying concepts and motivations for the students. Important new techniques are presented, in particular the wave front tracking algorithm, the operator splitting approach, the non-classical theory of conservation laws and the constrained problems. This book is the first to present a comprehensive account of these fundamental new mathematical advances.  

  5. Four-fluid description of turbulent plasma focus dynamics

    International Nuclear Information System (INIS)

    Hayd, A.; Maurer, M.; Meinke, P.; Kaeppeler, H.J.

    1984-06-01

    The dynamic phenomena in the compression, pinch and late phases of the plasma focus experiment POSEIDON in its operational mode at 60 kV, 280 kJ, were previously calculated from a two-fluid theory using the new hybrid code REDUCE/FORTRAN. Two important results were found: the neutron production already in the pinch phase for currents larger than 500 kA and filamentary structures on and around the pinch axis. In a continuation of this work, a four-fluid system of dynamical equations was formulated and programmed with the REDUCE/FORTRAN code. Besides macro-turbulence, the new four-fluid theory includes micro-instabilities and anomalous transport properties, as well as the runaway effect for electrons and ions. First results from calculations with this new theory are presented and are compared with previous calculations and with recent experimental observations. (orig.)

  6. Collective dynamics of simple liquids: A mode-coupling description

    Directory of Open Access Journals (Sweden)

    W.Schirmacher

    2008-03-01

    Full Text Available We use the mode-coupling theory (MCT, which has been highly successful in accounting for the anomalous relaxation behaviour near the liquid-to-glass transition, for describing the dynamics of simple (i.e. monatomic liquids away from the glass formation regime. We find that the dynamical structure factor predicted by MCT compares well to experimental findings and results of computer simulations. The memory function exhibits a two-step decay as found frequently in experimental and simulation data. The long-time relaxation regime, in which the relaxation rate strongly depends on the density and is identified as the α relaxation. At high density this process leads the glass instability. The short-time relaxation rate is fairly independent of density.

  7. A study of the quantum classical crossover in the spin dynamics of the 2D S = 5/2 antiferromagnet Rb2MnF4: neutron scattering, computer simulations and analytic theories

    International Nuclear Information System (INIS)

    Huberman, T; Tennant, D A; Cowley, R A; Coldea, R; Frost, C D

    2008-01-01

    We report comprehensive inelastic neutron scattering measurements of the magnetic excitations in the 2D spin-5/2 Heisenberg antiferromagnet Rb 2 MnF 4 as a function of temperature from deep in the Néel ordered phase up to paramagnetic, 0.13 B T/4JS −1 for temperatures up to near the Curie–Weiss temperature, Θ CW . For wavevectors smaller than ξ −1 , relaxational dynamics occurs. The observed renormalization of spin wave energies, and evolution of excitation lineshapes, with increasing temperature are quantitatively compared with finite-temperature spin wave theory and computer simulations for classical spins. Random phase approximation calculations provide a good description of the low temperature renormalization of spin waves. In contrast, lifetime broadening calculated using the first Born approximation shows, at best, modest agreement around the zone boundary at low temperatures. Classical dynamics simulations using an appropriate quantum classical correspondence were found to provide a good description of the intermediate and high temperature regimes over all wavevector and energy scales, and the crossover from quantum to classical dynamics observed around Θ CW /S, where the spin S = 5/2. A characterization of the data over the whole wavevector/energy/temperature parameter space is given. In this, T 2 behaviour is found to dominate the wavevector and temperature dependence of the linewidths over a large parameter range, and no evidence of hydrodynamic behaviour or dynamical scaling behaviour found within the accuracy of the datasets. An efficient and easily implemented classical dynamics methodology is presented that provides a practical method for modelling other semiclassical quantum magnets

  8. Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory.

    Science.gov (United States)

    Vitale, Valerio; Dziedzic, Jacek; Albaugh, Alex; Niklasson, Anders M N; Head-Gordon, Teresa; Skylaris, Chris-Kriton

    2017-03-28

    Iterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using converged solutions from previous time steps. However, this must be done carefully, as not to break time-reversal symmetry, which negatively impacts energy conservation. Self-consistent schemes based on the extended Lagrangian formalism, where the initial guesses for the optimized quantities are treated as auxiliary degrees of freedom, constitute one elegant solution. We report on the performance of two integration schemes with the same underlying extended Lagrangian structure, which we both employ in two radically distinct regimes-in classical molecular dynamics simulations with the AMOEBA polarizable force field and in BOMD simulations with the Onetep linear-scaling density functional theory (LS-DFT) approach. Both integration schemes are found to offer significant improvements over the standard (unpropagated) molecular dynamics formulation in both the classical and LS-DFT regimes.

  9. Theoretical description of excited state dynamics in nanostructures

    Science.gov (United States)

    Rubio, Angel

    2009-03-01

    There has been much progress in the synthesis and characterization of nanostructures however, there remain immense challenges in understanding their properties and interactions with external probes in order to realize their tremendous potential for applications (molecular electronics, nanoscale opto-electronic devices, light harvesting and emitting nanostructures). We will review the recent implementations of TDDFT to study the optical absorption of biological chromophores, one-dimensional polymers and layered materials. In particular we will show the effect of electron-hole attraction in those systems. Applications to the optical properties of solvated nanostructures as well as excited state dynamics in some organic molecules will be used as text cases to illustrate the performance of the approach. Work done in collaboration with A. Castro, M. Marques, X. Andrade, J.L Alonso, Pablo Echenique, L. Wirtz, A. Marini, M. Gruning, C. Rozzi, D. Varsano and E.K.U. Gross.

  10. How to interpret the results of medical time series data analysis: Classical statistical approaches versus dynamic Bayesian network modeling.

    Science.gov (United States)

    Onisko, Agnieszka; Druzdzel, Marek J; Austin, R Marshall

    2016-01-01

    Classical statistics is a well-established approach in the analysis of medical data. While the medical community seems to be familiar with the concept of a statistical analysis and its interpretation, the Bayesian approach, argued by many of its proponents to be superior to the classical frequentist approach, is still not well-recognized in the analysis of medical data. The goal of this study is to encourage data analysts to use the Bayesian approach, such as modeling with graphical probabilistic networks, as an insightful alternative to classical statistical analysis of medical data. This paper offers a comparison of two approaches to analysis of medical time series data: (1) classical statistical approach, such as the Kaplan-Meier estimator and the Cox proportional hazards regression model, and (2) dynamic Bayesian network modeling. Our comparison is based on time series cervical cancer screening data collected at Magee-Womens Hospital, University of Pittsburgh Medical Center over 10 years. The main outcomes of our comparison are cervical cancer risk assessments produced by the three approaches. However, our analysis discusses also several aspects of the comparison, such as modeling assumptions, model building, dealing with incomplete data, individualized risk assessment, results interpretation, and model validation. Our study shows that the Bayesian approach is (1) much more flexible in terms of modeling effort, and (2) it offers an individualized risk assessment, which is more cumbersome for classical statistical approaches.

  11. Structural aspects of the solvation shell of lysine and acetylated lysine: A Car-Parrinello and classical molecular dynamics investigation

    International Nuclear Information System (INIS)

    Carnevale, V.; Raugei, S.

    2009-01-01

    Lysine acetylation is a post-translational modification, which modulates the affinity of protein-protein and/or protein-DNA complexes. Its crucial role as a switch in signaling pathways highlights the relevance of charged chemical groups in determining the interactions between water and biomolecules. A great effort has been recently devoted to assess the reliability of classical molecular dynamics simulations in describing the solvation properties of charged moieties. In the spirit of these investigations, we performed classical and Car-Parrinello molecular dynamics simulations on lysine and acetylated-lysine in aqueous solution. A comparative analysis between the two computational schemes is presented with a focus on the first solvation shell of the charged groups. An accurate structural analysis unveils subtle, yet statistically significant, differences which are discussed in connection to the significant electronic density charge transfer occurring between the solute and the surrounding water molecules.

  12. Reproducing Quantum Probability Distributions at the Speed of Classical Dynamics: A New Approach for Developing Force-Field Functors.

    Science.gov (United States)

    Sundar, Vikram; Gelbwaser-Klimovsky, David; Aspuru-Guzik, Alán

    2018-04-05

    Modeling nuclear quantum effects is required for accurate molecular dynamics (MD) simulations of molecules. The community has paid special attention to water and other biomolecules that show hydrogen bonding. Standard methods of modeling nuclear quantum effects like Ring Polymer Molecular Dynamics (RPMD) are computationally costlier than running classical trajectories. A force-field functor (FFF) is an alternative method that computes an effective force field that replicates quantum properties of the original force field. In this work, we propose an efficient method of computing FFF using the Wigner-Kirkwood expansion. As a test case, we calculate a range of thermodynamic properties of Neon, obtaining the same level of accuracy as RPMD, but with the shorter runtime of classical simulations. By modifying existing MD programs, the proposed method could be used in the future to increase the efficiency and accuracy of MD simulations involving water and proteins.

  13. Description of waste pretreatment and interfacing systems dynamic simulation model

    International Nuclear Information System (INIS)

    Garbrick, D.J.; Zimmerman, B.D.

    1995-05-01

    The Waste Pretreatment and Interfacing Systems Dynamic Simulation Model was created to investigate the required pretreatment facility processing rates for both high level and low level waste so that the vitrification of tank waste can be completed according to the milestones defined in the Tri-Party Agreement (TPA). In order to achieve this objective, the processes upstream and downstream of the pretreatment facilities must also be included. The simulation model starts with retrieval of tank waste and ends with vitrification for both low level and high level wastes. This report describes the results of three simulation cases: one based on suggested average facility processing rates, one with facility rates determined so that approximately 6 new DSTs are required, and one with facility rates determined so that approximately no new DSTs are required. It appears, based on the simulation results, that reasonable facility processing rates can be selected so that no new DSTs are required by the TWRS program. However, this conclusion must be viewed with respect to the modeling assumptions, described in detail in the report. Also included in the report, in an appendix, are results of two sensitivity cases: one with glass plant water recycle steams recycled versus not recycled, and one employing the TPA SST retrieval schedule versus a more uniform SST retrieval schedule. Both recycling and retrieval schedule appear to have a significant impact on overall tank usage

  14. Covariant description of Hamiltonian form for field dynamics

    International Nuclear Information System (INIS)

    Ozaki, Hiroshi

    2005-01-01

    Hamiltonian form of field dynamics is developed on a space-like hypersurface in space-time. A covariant Poisson bracket on the space-like hypersurface is defined and it plays a key role to describe every algebraic relation into a covariant form. It is shown that the Poisson bracket has the same symplectic structure that was brought in the covariant symplectic approach. An identity invariant under the canonical transformations is obtained. The identity follows a canonical equation in which the interaction Hamiltonian density generates a deformation of the space-like hypersurface. The equation just corresponds to the Yang-Feldman equation in the Heisenberg pictures in quantum field theory. By converting the covariant Poisson bracket on the space-like hypersurface to four-dimensional commutator, we can pass over to quantum field theory in the Heisenberg picture without spoiling the explicit relativistic covariance. As an example the canonical QCD is displayed in a covariant way on a space-like hypersurface

  15. Description and benefits of dynamic collimation in digital breast tomosynthesis

    International Nuclear Information System (INIS)

    Popova, Y.; Hersemeule, G.; Klausz, R.; Souchay, H.

    2015-01-01

    X-ray field to image receptor active area alignment is usually tested in mammographic QC. In digital breast tomosynthesis (dBT), the source moves during the acquisition, generating a displacement of the X-ray beam edges relative to the detector, in or out of the detector active area. To minimise unnecessary radiation while maximising the useful field of view, a solution consisting in adjusting the collimation with the source rotation was implemented on the GE SenoClaire dBT system. This solution is described and tested using three different methods based on: (1) images from the detector, (2) a non-screen film and (3) a semiconductor tool providing the X-ray intensity profile. Method 1 demonstrated a maximum positioning error of 0.3 mm. Method 2 was found non-applicable; Method 3 provided measurements within 1.5 mm. Dynamic collimation enables maintaining an X-ray field to detector congruence comparable with 2D. Measuring the position of the X-ray field edges using a dedicated tool makes routine QC possible. (authors)

  16. NATO Advanced Study Institute on International Summer School on Chaotic Dynamics and Transport in Classical and Quantum Systems

    CERN Document Server

    Collet, P; Métens, S; Neishtadt, A; Zaslavsky, G; Chaotic Dynamics and Transport in Classical and Quantum Systems

    2005-01-01

    This book offers a modern updated review on the most important activities in today dynamical systems and statistical mechanics by some of the best experts in the domain. It gives a contemporary and pedagogical view on theories of classical and quantum chaos and complexity in hamiltonian and ergodic systems and their applications to anomalous transport in fluids, plasmas, oceans and atom-optic devices and to control of chaotic transport. The book is issued from lecture notes of the International Summer School on "Chaotic Dynamics and Transport in Classical and Quantum Systems" held in Cargèse (Corsica) 18th to the 30th August 2003. It reflects the spirit of the School to provide lectures at the post-doctoral level on basic concepts and tools. The first part concerns ergodicity and mixing, complexity and entropy functions, SRB measures, fractal dimensions and bifurcations in hamiltonian systems. Then, models of dynamical evolutions of transport processes in classical and quantum systems have been largely expla...

  17. Optimal control theory for quantum-classical systems: Ehrenfest molecular dynamics based on time-dependent density-functional theory

    International Nuclear Information System (INIS)

    Castro, A; Gross, E K U

    2014-01-01

    We derive the fundamental equations of an optimal control theory for systems containing both quantum electrons and classical ions. The system is modeled with Ehrenfest dynamics, a non-adiabatic variant of molecular dynamics. The general formulation, that needs the fully correlated many-electron wavefunction, can be simplified by making use of time-dependent density-functional theory. In this case, the optimal control equations require some modifications that we will provide. The abstract general formulation is complemented with the simple example of the H 2 + molecule in the presence of a laser field. (paper)

  18. Quantum dynamical effects as a singular perturbation for observables in open quasi-classical nonlinear mesoscopic systems

    International Nuclear Information System (INIS)

    Berman, G.P.; Borgonovi, F.; Dalvit, D.A.R.

    2009-01-01

    We review our results on a mathematical dynamical theory for observables for open many-body quantum nonlinear bosonic systems for a very general class of Hamiltonians. We show that non-quadratic (nonlinear) terms in a Hamiltonian provide a singular 'quantum' perturbation for observables in some 'mesoscopic' region of parameters. In particular, quantum effects result in secular terms in the dynamical evolution, that grow in time. We argue that even for open quantum nonlinear systems in the deep quasi-classical region, these quantum effects can survive after decoherence and relaxation processes take place. We demonstrate that these quantum effects in open quantum systems can be observed, for example, in the frequency Fourier spectrum of the dynamical observables, or in the corresponding spectral density of noise. Estimates are presented for Bose-Einstein condensates, low temperature mechanical resonators, and nonlinear optical systems prepared in large amplitude coherent states. In particular, we show that for Bose-Einstein condensate systems the characteristic time of deviation of quantum dynamics for observables from the corresponding classical dynamics coincides with the characteristic time-scale of the well-known quantum nonlinear effect of phase diffusion.

  19. Classical many-body theory with retarded interactions: Dynamical irreversibility and determinism without probabilities

    Energy Technology Data Exchange (ETDEWEB)

    Zakharov, A.Yu., E-mail: Anatoly.Zakharov@novsu.ru; Zakharov, M.A., E-mail: ma_zakharov@list.ru

    2016-01-28

    The exact equations of motion for microscopic density of classical many-body system with account of inter-particle retarded interactions is derived. It is shown that interactions retardation leads to irreversible behavior of many-body systems. - Highlights: • A new form of equation of motion of classical many-body system is proposed. • Interactions retardation as one of the mechanisms of many-body system irreversibility. • Irreversibility and determinism without probabilities. • The possible way to microscopic foundation of thermodynamics.

  20. Correlation analysis of quantum fluctuations and repulsion effects of classical dynamics in SU(3) model

    International Nuclear Information System (INIS)

    Fujiwara, Shigeyasu; Sakata, Fumihiko

    2003-01-01

    In many quantum systems, random matrix theory has been used to characterize quantum level fluctuations, which is known to be a quantum correspondent to a regular-to-chaos transition in classical systems. We present a new qualitative analysis of quantum and classical fluctuation properties by exploiting correlation coefficients and variances. It is shown that the correlation coefficient of the quantum level density is roughly inversely proportional relation to the variance of consecutive phase-space point spacings on the Poincare section plane. (author)

  1. PREFACE: IARD 2010: The 7th Biennial Conference on Classical and Quantum Relativistic Dynamics of Particles and Fields

    Science.gov (United States)

    Horwitz, Lawrence; Hu, Bei-Lok; Lee, Da-Shin; Gill, Tepper; Land, Martin

    2011-12-01

    Although the subject of relativistic dynamics has been explored from both classical and quantum mechanical points of view since the work of Einstein and Dirac, its most striking development has been in the framework of quantum field theory. The very accurate calculations of spectral and scattering properties, for example, of the anamolous magnetic moment of the electron and the Lamb shift in quantum electrodynamics, and many qualitative features of the strong and electroweak interactions, demonstrate the very great power of description achieved in this framework. Yet, many fundamental questions remain to be clarified, such as the structure of classical realtivistic dynamical theories on the level of Hamilton and Lagrange in Minkowski space as well as on the curved manifolds of general relativity. There moreover remains the important question of the covariant classical description of systems at high energy for which particle production effects are not large, such as discussed in Synge's book, The Relativistic Gas, and in Balescu's book on relativistic statistical mechanics. In recent years, the study of high energy plasmas and heavy ion collisions has emphasized the importance of developing the techniques of relativistic mechanics. The results of Linder et al (Phys. Rev. Lett. 95 0040401 (2005)) as well as the more recent work of Palacios et al (Phys. Rev. Lett. 103 253001 (2009)) and others, have shown that there must be a quantum theory with coherence in time. Such a theory, manifestly covariant under the transformations of special relativity with an invariant evolution parameter, such as that of Stueckelberg (Helv. Phys. Acta 14 322, 588 (1941); 15 23 (1942); see also R P Feynman Phys. Rev. 80 4401 and J S Schwinger Phys. Rev. 82 664 (1951)) could provide a suitable basis for the study of such questions, as well as many others for which the application of the standard methods of quantum field theory are difficult to manage, involving, in particular, local

  2. A unified treatment of dynamics and scattering in classical and quantum statistical mechanics

    International Nuclear Information System (INIS)

    Prugovecki, E.

    1978-01-01

    The common formal features of classical and quantum statistical mechanics are investigated at three separate levels: at the level of L 2 spaces of wave-packets on GAMMA-space, of Liouville spaces B 2 consisting of density operators constructed from such wave-packets, and of phase-space representation spaces P of GAMMA distribution functions. It is shown that at the last level the formal similarities become so outstanding that all key quantities in P-space, such as Liouville operators, Hamiltonian functions, position and momentum observables, etc., are represented by expressions which to the zeroth order in (h/2π) coincide in the classical and quantum case, and in some instances coincide completely. Scattering theory on the B 2 Liouville spaces takes on the same formal appearance for classical and quantum statistical mechanics, and to the zeroth order in (h/2π) it coincides in both cases. This makes possible the formulation of a classical approximation to quantum scattering, and of a computational scheme for determining rhosup(out) from rhosup(in) for successive order of (h/2π). (Auth.)

  3. On the Hamiltonian and Lagrangian formulation of classical dynamics for particles with spin

    NARCIS (Netherlands)

    Ruijgrok, Th.W.; Vlist, H. van der

    The classical mechanics of nonrelativistic particles is generalized by also considering the spin components as canonical variables. Poisson-brackets and canonical transformations are discussed. The Lagrangian equations of motion are given and it is shown how rotational invariance leads to well known

  4. A comparison of quantum and classical dynamics of H2 dissociation on Cu(111)

    DEFF Research Database (Denmark)

    Kinnersley, A.; Darling, G.R.; Holloway, S.

    1996-01-01

    ground state. This subtracts from the problem the largest quantum degree of freedom with the consequence that broadly speaking, quantum and classical results for the dissociation as a function of initial rotational state and incidence angle agree well. One feature arising from the calculations...

  5. Droplet dynamics of atomic nuclei - a parameter free description of collective deformations

    International Nuclear Information System (INIS)

    Vaz de Abreu Hiller, B.A.

    1980-01-01

    The dynamics of a fermion system can be represented under certain model assumption as classical motion in a potential surface for generalized coordinates (moments of the density distribution). The potential surface is calculated using the droplet model. It is applied to calculate the scattering of two nuclei. The effects of the model assumptions, the performed approximations, different moments of inertia, and the introduction of friction are extensively studied. (orig.) [de

  6. A quantum-classical simulation of the nuclear dynamics in NO 2 and ...

    Indian Academy of Sciences (India)

    Administrator

    We perform the nuclear dynamics simulation to calculate the broad band as well as better resolved (a) ... The CIs significantly affect the molecular dynamics and henceforth ...... cluster with accessible 64 GB RAM and 1.65 GHz clock speed.

  7. Geometric Structure of the Classical Lagrange-d’Alambert Principle and Its Application to Integrable Nonlinear Dynamical Systems

    Directory of Open Access Journals (Sweden)

    Anatolij K. Prykarpatski

    2017-12-01

    Full Text Available The classical Lagrange-d’Alembert principle had a decisive influence on formation of modern analytical mechanics which culminated in modern Hamilton and Poisson mechanics. Being mainly interested in the geometric interpretation of this principle, we devoted our review to its deep relationships to modern Lie-algebraic aspects of the integrability theory of nonlinear heavenly type dynamical systems and its so called Lax-Sato counterpart. We have also analyzed old and recent investigations of the classical M. A. Buhl problem of describing compatible linear vector field equations, its general M.G. Pfeiffer and modern Lax-Sato type special solutions. Especially we analyzed the related Lie-algebraic structures and integrability properties of a very interesting class of nonlinear dynamical systems called the dispersionless heavenly type equations, which were initiated by Plebański and later analyzed in a series of articles. As effective tools the AKS-algebraic and related R -structure schemes are used to study the orbits of the corresponding co-adjoint actions, which are intimately related to the classical Lie-Poisson structures on them. It is demonstrated that their compatibility condition coincides with the corresponding heavenly type equations under consideration. It is also shown that all these equations originate in this way and can be represented as a Lax-Sato compatibility condition for specially constructed loop vector fields on the torus. Typical examples of such heavenly type equations, demonstrating in detail their integrability via the scheme devised herein, are presented.

  8. Effective description of the short-time dynamics in open quantum systems

    Science.gov (United States)

    Rossi, Matteo A. C.; Foti, Caterina; Cuccoli, Alessandro; Trapani, Jacopo; Verrucchi, Paola; Paris, Matteo G. A.

    2017-09-01

    We address the dynamics of a bosonic system coupled to either a bosonic or a magnetic environment and derive a set of sufficient conditions that allow one to describe the dynamics in terms of the effective interaction with a classical fluctuating field. We find that for short interaction times the dynamics of the open system is described by a Gaussian noise map for several different interaction models and independently on the temperature of the environment. In order to go beyond a qualitative understanding of the origin and physical meaning of the above short-time constraint, we take a general viewpoint and, based on an algebraic approach, suggest that any quantum environment can be described by classical fields whenever global symmetries lead to the definition of environmental operators that remain well defined when increasing the size, i.e., the number of dynamical variables, of the environment. In the case of the bosonic environment this statement is exactly demonstrated via a constructive procedure that explicitly shows why a large number of environmental dynamical variables and, necessarily, global symmetries, entail the set of conditions derived in the first part of the work.

  9. Estimation of the dynamics and rate of transmission of classical swine fever (hog cholera) in wild pigs.

    Science.gov (United States)

    Hone, J; Pech, R; Yip, P

    1992-04-01

    Infectious diseases establish in a population of wildlife hosts when the number of secondary infections is greater than or equal to one. To estimate whether establishment will occur requires extensive experience or a mathematical model of disease dynamics and estimates of the parameters of the disease model. The latter approach is explored here. Methods for estimating key model parameters, the transmission coefficient (beta) and the basic reproductive rate (RDRS), are described using classical swine fever (hog cholera) in wild pigs as an example. The tentative results indicate that an acute infection of classical swine fever will establish in a small population of wild pigs. Data required for estimation of disease transmission rates are reviewed and sources of bias and alternative methods discussed. A comprehensive evaluation of the biases and efficiencies of the methods is needed.

  10. Structure of layered C[sub 60] on Si(100) surface studied by ab initio and classical molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Kawazoe, Yoshiyuki (Inst. for Materials Research, Tohoku Univ., Sendai (Japan)); Maruyama, Yutaka (Inst. for Materials Research, Tohoku Univ., Sendai (Japan)); Rafii-Tabar, H. (Inst. for Materials Research, Tohoku Univ., Sendai (Japan)); Ikeda, Makoto (Inst. for Materials Research, Tohoku Univ., Sendai (Japan)); Kamiyama, Hiroshi (Inst. for Materials Research, Tohoku Univ., Sendai (Japan)); Ohno, Kaoru (Inst. for Materials Research, Tohoku Univ., Sendai (Japan))

    1993-04-19

    The recent scanning tunnelling microscopy (STM) observations by Hashizume et al. concerning C[sub 60] buckeyballs deposited on an Si(100) surface revealed self-aligned c(4 x 4) and c(4 x 3) structures. Specific stripes on the buckeyballs in the STM images are also reported and this result proves that the buckeyballs on the Si surface are standing still, showing them to be pseudoatoms. A mixed-basis, all-electron calculation with the Car-Parinnello formalism has been introduced and performed to obtain a detailed understanding of the electronic states and dynamics of a single buckeyball. Based on the knowledge concerning a single buckeyball, a band structure calculation using the same formalism has been carried out and the experimental results have been explained clearly. A classical molecular dynamics simulation has also been performed to obtain the dynamics of the buckeyball motion on the Si surface. (orig.)

  11. Effects of temperature and isotopic substitution on electron attachment dynamics of guanine–cytosine base pair: Ring-polymer and classical molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Minoshima, Yusuke; Seki, Yusuke [Department of Chemistry, Saitama University, 255 Shimo-Okubo, Sakura-ku, Saitama City, Saitama 338-8570 (Japan); Takayanagi, Toshiyuki, E-mail: tako@mail.saitama-u.ac.jp [Department of Chemistry, Saitama University, 255 Shimo-Okubo, Sakura-ku, Saitama City, Saitama 338-8570 (Japan); Shiga, Motoyuki [Center for Computational Science and E-Systems, Japan Atomic Energy Agency, 148-4, Kashiwanoha Campus, 178-4 Wakashiba, Kashiwa, Chiba 277-0871 (Japan)

    2016-06-15

    Highlights: • Dynamics of excess electron attachment to guanine–cytosine base pair. • Ring-polymer and classical molecular dynamics simulations are performed. • Temperature and isotope substitution effects are investigated. - Abstract: The dynamical process of electron attachment to a guanine–cytosine pair in the normal (h-GC) and deuterated (d-GC) forms has been studied theoretically by semiclassical ring-polymer molecular dynamics (RPMD) simulations using the empirical valence bond model. The initially formed dipole-bound anion is converted rapidly to the valence-bound anion within about 0.1 ps in both h-GC and d-GC. However, the subsequent proton transfer in h-GC occurs with a rate five times greater than the deuteron transfer in d-GC. The change of rates with isotopic substitution and temperature variation in the RPMD simulations are quantitatively and qualitatively different from those in the classical molecular dynamics (MD) simulations, demonstrating the importance of nuclear quantum effects on the dynamics of this system.

  12. Effects of temperature and isotopic substitution on electron attachment dynamics of guanine–cytosine base pair: Ring-polymer and classical molecular dynamics simulations

    International Nuclear Information System (INIS)

    Minoshima, Yusuke; Seki, Yusuke; Takayanagi, Toshiyuki; Shiga, Motoyuki

    2016-01-01

    Highlights: • Dynamics of excess electron attachment to guanine–cytosine base pair. • Ring-polymer and classical molecular dynamics simulations are performed. • Temperature and isotope substitution effects are investigated. - Abstract: The dynamical process of electron attachment to a guanine–cytosine pair in the normal (h-GC) and deuterated (d-GC) forms has been studied theoretically by semiclassical ring-polymer molecular dynamics (RPMD) simulations using the empirical valence bond model. The initially formed dipole-bound anion is converted rapidly to the valence-bound anion within about 0.1 ps in both h-GC and d-GC. However, the subsequent proton transfer in h-GC occurs with a rate five times greater than the deuteron transfer in d-GC. The change of rates with isotopic substitution and temperature variation in the RPMD simulations are quantitatively and qualitatively different from those in the classical molecular dynamics (MD) simulations, demonstrating the importance of nuclear quantum effects on the dynamics of this system.

  13. A study of quadrupole dynamics: quantification of classical motion chaos, and new features of the coherent states model

    International Nuclear Information System (INIS)

    Baran, V.

    1995-01-01

    The thesis has three main parts. In the first part a fourth order quadrupole boson Hamiltonian is semi classically treated through a time-dependent variational principle (TDVP), the variational states being of coherent type for the boson operators b 20 + and 1/√2 (b 22 + + b 2-2 + ). The static ground state is studied as a function of the parameters involved in the model Hamiltonian. Linearizing the classical equations of motion one obtains the RPA approach for the many boson correlations. There are two RPA roots which describe the beta and gamma vibrations, respectively. Several quantization procedures for both small and large amplitude regimes are discussed. The quantized Hamiltonians are compared with some others which were previously obtained by using different methods. A special attention is paid to the quantal states associated to some of the peaks appearing in the Fourier spectrum of the classical action density. Some of the quantal states exhibit a pronounced anharmonic structure. Therefore the procedure may be used for a unified description of small and large amplitude regimes. In the next part the semiclassical foundations of the Coherent State Model are established using the formalism elaborated in the previous section. In the third part the semiclassical treatment through a time-dependent variational principle (TDVP) of the fourth order quadrupole boson Hamiltonian H is continued. In the parameter space of H there are regions, conventionally called as 'nuclear phases', determining specific static properties. Several ground states corresponding to different equilibrium shapes are found as static solutions of classical equations of motion. The non-integrable system may follow a chaotic trajectory. The mechanism of destroying the tori bearing regular orbits and the onset of chaos may depend on nuclear phase. The regular and chaotic motions are analyzed in terms of Poincare sections and Lyapunov largest exponent. Specific features of various phases are

  14. Feasibility of a single-parameter description of equilibrium viscous liquid dynamics

    DEFF Research Database (Denmark)

    Pedersen, Ulf Rørbæk; Christensen, Tage Emil; Schrøder, Thomas

    2008-01-01

    Molecular dynamics results for the dynamic Prigogine-Defay ratio are presented for two glass-forming liquids, thus evaluating the experimentally relevant quantity for testing whether metastable-equilibrium liquid dynamics is described by a single parameter to a good approximation. For the Kob......-Andersen binary Lennard-Jones mixture as well as for an asymmetric dumbbell model liquid, a single-parameter description works quite well. This is confirmed by time-domain results where it is found that energy and pressure fluctuations are strongly correlated on the alpha time scale in the constant...

  15. $\\mathcal{C}$, $\\mathcal{P}$, $\\mathcal{T}$ operations and classical point charged particle dynamics

    OpenAIRE

    Torromé, Ricardo Gallego

    2014-01-01

    The action of parity inversion, time inversion and charge conjugation operations on several differential equations for a classical point charged particle are described. Moreover, we consider the notion of {\\it symmetrized acceleration} $\\Delta_q$ that for models of point charged electrodynamics is sensitive to deviations from the standard Lorentz force equation. It is shown that $\\Delta_q$ can be observed with current or near future technology and that it is an useful quantity for probing rad...

  16. Quantum and quasi-classical collisional dynamics of O2–Ar at high temperatures

    International Nuclear Information System (INIS)

    Ulusoy, Inga S.; Andrienko, Daniil A.; Boyd, Iain D.; Hernandez, Rigoberto

    2016-01-01

    A hypersonic vehicle traveling at a high speed disrupts the distribution of internal states in the ambient flow and introduces a nonequilibrium distribution in the post-shock conditions. We investigate the vibrational relaxation in diatom-atom collisions in the range of temperatures between 1000 and 10 000 K by comparing results of extensive fully quantum-mechanical and quasi-classical simulations with available experimental data. The present paper simulates the interaction of molecular oxygen with argon as the first step in developing the aerothermodynamics models based on first principles. We devise a routine to standardize such calculations also for other scattering systems. Our results demonstrate very good agreement of vibrational relaxation time, derived from quantum-mechanical calculations with the experimental measurements conducted in shock tube facilities. At the same time, the quasi-classical simulations fail to accurately predict rates of vibrationally inelastic transitions at temperatures lower than 3000 K. This observation and the computational cost of adopted methods suggest that the next generation of high fidelity thermochemical models should be a combination of quantum and quasi-classical approaches.

  17. Dynamical coupling of plasmons and molecular excitations by hybrid quantum/classical calculations: time-domain approach

    International Nuclear Information System (INIS)

    Sakko, Arto; Rossi, Tuomas P; Nieminen, Risto M

    2014-01-01

    The presence of plasmonic material influences the optical properties of nearby molecules in untrivial ways due to the dynamical plasmon-molecule coupling. We combine quantum and classical calculation schemes to study this phenomenon in a hybrid system that consists of a Na 2 molecule located in the gap between two Au/Ag nanoparticles. The molecule is treated quantum-mechanically with time-dependent density-functional theory, and the nanoparticles with quasistatic classical electrodynamics. The nanoparticle dimer has a plasmon resonance in the visible part of the electromagnetic spectrum, and the Na 2 molecule has an electron-hole excitation in the same energy range. Due to the dynamical interaction of the two subsystems the plasmon and the molecular excitations couple, creating a hybridized molecular-plasmon excited state. This state has unique properties that yield e.g. enhanced photoabsorption compared to the freestanding Na 2 molecule. The computational approach used enables decoupling of the mutual plasmon-molecule interaction, and our analysis verifies that it is not legitimate to neglect the backcoupling effect when describing the dynamical interaction between plasmonic material and nearby molecules. Time-resolved analysis shows nearly instantaneous formation of the coupled state, and provides an intuitive picture of the underlying physics. (paper)

  18. Dynamical properties for an ensemble of classical particles moving in a driven potential well with different time perturbation

    International Nuclear Information System (INIS)

    Costa, Diogo Ricardo da; Caldas, I.L.; Leonel, Edson D.

    2013-01-01

    We consider dynamical properties for an ensemble of classical particles confined to an infinite box of potential and containing a time-dependent potential well described by different nonlinear functions. For smooth functions, the phase space contains chaotic trajectories, periodic islands and invariant spanning curves preventing the unlimited particle diffusion along the energy axis. Average properties of the chaotic sea are characterised as a function of the control parameters and exponents describing their behaviour show no dependence on the perturbation functions. Given invariant spanning curves are present in the phase space, a sticky region was observed and show to modify locally the diffusion of the particles

  19. Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation

    Science.gov (United States)

    Rossi, Mariana; Kapil, Venkat; Ceriotti, Michele

    2018-03-01

    Generalized Langevin Equation (GLE) thermostats have been used very effectively as a tool to manipulate and optimize the sampling of thermodynamic ensembles and the associated static properties. Here we show that a similar, exquisite level of control can be achieved for the dynamical properties computed from thermostatted trajectories. We develop quantitative measures of the disturbance induced by the GLE to the Hamiltonian dynamics of a harmonic oscillator, and show that these analytical results accurately predict the behavior of strongly anharmonic systems. We also show that it is possible to correct, to a significant extent, the effects of the GLE term onto the corresponding microcanonical dynamics, which puts on more solid grounds the use of non-equilibrium Langevin dynamics to approximate quantum nuclear effects and could help improve the prediction of dynamical quantities from techniques that use a Langevin term to stabilize dynamics. Finally we address the use of thermostats in the context of approximate path-integral-based models of quantum nuclear dynamics. We demonstrate that a custom-tailored GLE can alleviate some of the artifacts associated with these techniques, improving the quality of results for the modeling of vibrational dynamics of molecules, liquids, and solids.

  20. From Classical to Quantum: New Canonical Tools for the Dynamics of Gravity

    NARCIS (Netherlands)

    Höhn, P.A.

    2012-01-01

    In a gravitational context, canonical methods offer an intuitive picture of the dynamics and simplify an identification of the degrees of freedom. Nevertheless, extracting dynamical information from background independent approaches to quantum gravity is a highly non-trivial challenge. In this

  1. The effect of classical and quantum dynamics on vibrational frequency shifts of H2 in clathrate hydrates

    International Nuclear Information System (INIS)

    Plattner, Nuria; Meuwly, Markus

    2014-01-01

    Vibrational frequency shifts of H 2 in clathrate hydrates are important to understand the properties and elucidate details of the clathrate structure. Experimental spectra of H 2 in clathrate hydrates have been measured for different clathrate compositions, temperatures, and pressures. In order to establish reliable relationships between the clathrate structure, dynamics, and observed frequencies, calculations of vibrational frequency shifts in different clathrate environments are required. In this study, a combination of classical molecular dynamics simulations, electronic structure calculations, and quantum dynamical simulation is used to calculate relative vibrational frequencies of H 2 in clathrate hydrates. This approach allows us to assess dynamical effects and simulate the change of vibrational frequencies with temperature and pressure. The frequency distributions of the H 2 vibrations in the different clathrate cage types agree favorably with experiment. Also, the simulations demonstrate that H 2 in the 5 12 cage is more sensitive to the details of the environment and to quantum dynamical effects, in particular when the cage is doubly occupied. We show that for the 5 12 cage quantum effects lead to frequency increases and double occupation is unlikely. This is different for the 5 12 6 4 cages for which higher occupation numbers than one H 2 per cage are likely

  2. Correlated nuclear and electronic dynamics in photoionized systems studied by quantum and mixed quantum-classical approaches

    International Nuclear Information System (INIS)

    Li, Zheng

    2014-09-01

    The advent of free electron lasers and high harmonic sources enables the investigation of electronic and nuclear dynamics of molecules and solids with atomic spatial resolution and femtosecond/attosecond time resolution, using bright and ultrashort laser pulses of frequency from terahertz to hard x-ray range. With the help of ultrashort laser pulses, the nuclear and electronic dynamics can be initiated, monitored and actively controlled at the typical time scale in the femtosecond to attosecond realm. Meanwhile, theoretical tools are required to describe the underlying mechanism. This doctoral thesis focuses on the development of theoretical tools based on full quantum mechanical multiconfiguration time-dependent Hartree (MCTDH) and mixed quantum classical approaches, which can be applied to describe the dynamical behavior of gas phase molecules and strongly correlated solids in the presence of ultrashort laser pulses. In the first part of this thesis, the focus is on the motion of electron holes in gas phase molecular ions created by extreme ultraviolet (XUV) photoionization and watched by spectroscopic approaches. The XUV photons create electron-hole in the valence orbitals of molecules by photoionization, the electron hole, as a positively charged quasi-particle, can then interact with the nuclei and the rest of electrons, leading to coupled non-Born-Oppenheimer dynamics. I present our study on electron-hole relaxation dynamics in valence ionized molecular ions of moderate size, using quantum wave packet and mixed quantum-classical approaches, using photoionized [H + (H 2 O) n ] + molecular ion as example. We have shown that the coupled motion of the electron-hole and the nuclei can be mapped out with femtosecond resolution by core-level x-ray transient absorption spectroscopy. Furthermore, in specific cases, the XUV photon can create a coherent electron hole, that can maintain its coherence to time scales of ∝ 1 picosecond. Employing XUV pump - IR probe

  3. Discrete Dynamical Systems Meet the Classic Monkey-and-the-Bananas Problem.

    Science.gov (United States)

    Gannon, Gerald E.; Martelli, Mario U.

    2001-01-01

    Presents a solution of the three-sailors-and-the-bananas problem and attempts a generalization. Introduces an interesting way of looking at the mathematics with an idea drawn from discrete dynamical systems. (KHR)

  4. Classical and quantum dynamics of a gravitational theory with absolute teleparallelism

    International Nuclear Information System (INIS)

    Azeredo Campos, R. de.

    1984-01-01

    The dynamics of an alternative theory of gravitation with absolute teleparallelism is sustied. In the Cauchy problem of this theory four constraint relations are obtained, as in general relativity, because of the existence of the manifold mapping group. Propagation equations for the dynamical variables are also derived by applying Dirac's Hamiltonian methods. In addition, an algebra of generators related to the global Lorentz group and the correspondence principle leading to a quantum version of the theory are also discussed. (author) [pt

  5. Activated aging dynamics and effective trap model description in the random energy model

    Science.gov (United States)

    Baity-Jesi, M.; Biroli, G.; Cammarota, C.

    2018-01-01

    We study the out-of-equilibrium aging dynamics of the random energy model (REM) ruled by a single spin-flip Metropolis dynamics. We focus on the dynamical evolution taking place on time-scales diverging with the system size. Our aim is to show to what extent the activated dynamics displayed by the REM can be described in terms of an effective trap model. We identify two time regimes: the first one corresponds to the process of escaping from a basin in the energy landscape and to the subsequent exploration of high energy configurations, whereas the second one corresponds to the evolution from a deep basin to the other. By combining numerical simulations with analytical arguments we show why the trap model description does not hold in the former but becomes exact in the second.

  6. An example of the interplay of nonextensivity and dynamics in the description of QCD matter

    Energy Technology Data Exchange (ETDEWEB)

    Rozynek, Jacek; Wilk, Grzegorz [National Centre for Nuclear Research, Department of Fundamental Research, Warsaw (Poland)

    2016-09-15

    Using a simple quasiparticle model of QCD matter, presented some time ago in the literature, in which interactions are modelled by some effective fugacities z, we investigate the interplay between the dynamical content of fugacities z and effects induced by nonextensivity in situations when this model is used in a nonextensive environment characterized by some nonextensive parameter q ≠ 1 (for the usual extensive case q = 1). This allows for a better understanding of the role of nonextensivity in the more complicated descriptions of dense hadronic and QCD matter recently presented (in which dynamics is defined by a Lagrangian, the form of which is specific to a given model). (orig.)

  7. Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings

    International Nuclear Information System (INIS)

    Pittner, Jiri; Lischka, Hans; Barbatti, Mario

    2009-01-01

    The usage of time-derivative non-adiabatic coupling terms and partially coupled time-dependent equations are investigated to accelerate non-adiabatic dynamics simulations at multireference configuration interaction (MRCI) level. The quality of the results and computational costs are compared against non-adiabatic benchmark dynamics calculations using non-adiabatic coupling vectors. In the comparison between the time-derivative couplings and coupling vectors, deviations in the adiabatic population of individual trajectories were observed in regions of rapid variation of the coupling terms. They, however, affected the average adiabatic population to only about 5%. For small multiconfiguration spaces, dynamics with time-derivative couplings are significantly faster than those with coupling vectors. This relation inverts for larger configuration spaces. The use of the partially coupled equations approach speeds up the simulations significantly while keeping the deviations in the population below few percent. Imidazole and the methaniminium cation are used as test examples

  8. Collective dynamics in noble-gas and other very simple classical fluids

    Directory of Open Access Journals (Sweden)

    U.Bafile

    2008-03-01

    Full Text Available Rare gases and their liquids are the simplest systems to study for accurate investigations of the collective dynamics of fluid matter. Much work has been done using different spectroscopic techniques, molecular-dynamics simulations, and theoretical developments, in order to gain insight into the microscopic processes involved, in particular, in the propagation of acoustic excitations in gases and liquids. Here we briefly review the interpretation schemes currently applied to the characterization of such excitations, and recall a few results obtained from the analysis of rare-gas fluids and other very simple systems.

  9. Comparing Classical Water Models Using Molecular Dynamics to Find Bulk Properties

    Science.gov (United States)

    Kinnaman, Laura J.; Roller, Rachel M.; Miller, Carrie S.

    2018-01-01

    A computational chemistry exercise for the undergraduate physical chemistry laboratory is described. In this exercise, students use the molecular dynamics package Amber to generate trajectories of bulk liquid water for 4 different water models (TIP3P, OPC, SPC/E, and TIP4Pew). Students then process the trajectory to calculate structural (radial…

  10. From Classical to Quantum: New Canonical Tools for the Dynamics of Gravity

    Science.gov (United States)

    Höhn, P. A.

    2012-05-01

    In a gravitational context, canonical methods offer an intuitive picture of the dynamics and simplify an identification of the degrees of freedom. Nevertheless, extracting dynamical information from background independent approaches to quantum gravity is a highly non-trivial challenge. In this thesis, the conundrum of (quantum) gravitational dynamics is approached from two different directions by means of new canonical tools. This thesis is accordingly divided into two parts: In the first part, a general canonical formalism for discrete systems featuring a variational action principle is developed which is equivalent to the covariant formulation following directly from the action. This formalism can handle evolving phase spaces and is thus appropriate for describing evolving lattices. Attention will be devoted to a characterization of the constraints, symmetries and degrees of freedom appearing in such discrete systems which, in the case of evolving phase spaces, is time step dependent. The advantage of this formalism is that it does not depend on the particular discretization and, hence, is suitable for coarse graining procedures. This formalism is applicable to discrete mechanics, lattice field theories and discrete gravity models---underlying some approaches to quantum gravity---and, furthermore, may prove useful for numerical imple mentations. For concreteness, these new tools are employed to formulate Regge Calculus canonically as a theory of the dynamics of discrete hypersurfaces in discrete spacetimes, thereby removing a longstanding obstacle to connecting covariant simplicial gravity models with canonical frameworks. This result is interesting in view of several background independent approaches to quantum gravity. In addition, perturbative expansions around symmetric background solutions of Regge Calculus are studied up to second order. Background gauge modes generically become propagating at second order as a consequence of a symmetry breaking. In the

  11. Quasi-Classical Trajectory Dynamics Study of the Cl(2P) + C2H6 → HCl(v,j) + C2H5 Reaction. Comparison with Experiment.

    Science.gov (United States)

    Espinosa-Garcia, Joaquin; Martinez-Nuñez, Emilio; Rangel, Cipriano

    2018-03-15

    To understand and simulate the dynamics behavior of the title reaction, QCT calculations were performed on a recently developed global analytical potential energy surface, PES-2017. These calculations combine the classical description of the dynamics with pseudoquantization in the reactants and products to perform a theoretical/experimental comparison on the same footing. Thus, in the products a series of constraints are included to analyze the HCl(v = 0,j) product, which is experimentally detected. At collision energies of 5.5 and 6.7 kcal mol -1 the largest fraction of available energy is deposited as translation, 67%, while the ethyl radical shows significant internal energy, 27%, and so it does not act as a spectator of the reaction, thus reproducing recent experimental evidence. The HCl(v=0, j) rotational distribution is cold, peaking at j = 2, only one unit hotter than experiment, which represents an error of 0.12 kcal mol -1 . At a collision energy of 5.5 kcal mol -1 product translational distribution is slightly hotter than experiment, but at 6.7 kcal mol -1 agreement with recent experiments is practically quantitative, suggesting that the first experiments should be revised. In addition, we observe that the HCl(v=0, j) scattering distribution shifts from isotropic at low values of j to backward at high values of j, which is in agreement with experimental data. Finally, no evidence was found for the "chattering" mechanism suggested to explain the low translational energy of the HCl product in the backward scattering region. In sum, agreement with experiments of a series of sensible dynamic properties permits us to be optimistic on the quality and accuracy of the theoretical tools used in the present work, QCT and PES-2017.

  12. Higher-Order Extended Lagrangian Born-Oppenheimer Molecular Dynamics for Classical Polarizable Models.

    Science.gov (United States)

    Albaugh, Alex; Head-Gordon, Teresa; Niklasson, Anders M N

    2018-02-13

    Generalized extended Lagrangian Born-Oppenheimer molecular dynamics (XLBOMD) methods provide a framework for fast iteration-free simulations of models that normally require expensive electronic ground state optimizations prior to the force evaluations at every time step. XLBOMD uses dynamically driven auxiliary degrees of freedom that fluctuate about a variationally optimized ground state of an approximate "shadow" potential which approximates the true reference potential. While the requirements for such shadow potentials are well understood, constructing such potentials in practice has previously been ad hoc, and in this work, we present a systematic development of XLBOMD shadow potentials that match the reference potential to any order. We also introduce a framework for combining friction-like dissipation for the auxiliary degrees of freedom with general-order integration, a combination that was not previously possible. These developments are demonstrated with a simple fluctuating charge model and point induced dipole polarization models.

  13. Fokker-Planck description for the queue dynamics of large tick stocks

    Science.gov (United States)

    Garèche, A.; Disdier, G.; Kockelkoren, J.; Bouchaud, J.-P.

    2013-09-01

    Motivated by empirical data, we develop a statistical description of the queue dynamics for large tick assets based on a two-dimensional Fokker-Planck (diffusion) equation. Our description explicitly includes state dependence, i.e., the fact that the drift and diffusion depend on the volume present on both sides of the spread. “Jump” events, corresponding to sudden changes of the best limit price, must also be included as birth-death terms in the Fokker-Planck equation. All quantities involved in the equation can be calibrated using high-frequency data on the best quotes. One of our central findings is that the dynamical process is approximately scale invariant, i.e., the only relevant variable is the ratio of the current volume in the queue to its average value. While the latter shows intraday seasonalities and strong variability across stocks and time periods, the dynamics of the rescaled volumes is universal. In terms of rescaled volumes, we found that the drift has a complex two-dimensional structure, which is a sum of a gradient contribution and a rotational contribution, both stable across stocks and time. This drift term is entirely responsible for the dynamical correlations between the ask queue and the bid queue.

  14. Dopamine and Caffeine Encapsulation within Boron Nitride (14,0) Nanotubes: Classical Molecular Dynamics and First Principles Calculations.

    Science.gov (United States)

    García-Toral, Dolores; González-Melchor, Minerva; Rivas-Silva, Juan F; Meneses-Juárez, Efraín; Cano-Ordaz, José; H Cocoletzi, Gregorio

    2018-06-07

    Classical molecular dynamics (MD) and density functional theory (DFT) calculations are developed to investigate the dopamine and caffeine encapsulation within boron nitride (BN) nanotubes (NT) with (14,0) chirality. Classical MD studies are done at canonical and isobaric-isothermal conditions at 298 K and 1 bar in explicit water. Results reveal that both molecules are attracted by the nanotube; however, only dopamine is able to enter the nanotube, whereas caffeine moves in its vicinity, suggesting that both species can be transported: the first by encapsulation and the second by drag. Findings are analyzed using the dielectric behavior, pair correlation functions, diffusion of the species, and energy contributions. The DFT calculations are performed according to the BLYP approach and applying the atomic base of the divided valence 6-31g(d) orbitals. The geometry optimization uses the minimum-energy criterion, accounting for the total charge neutrality and multiplicity of 1. Adsorption energies in the dopamine encapsulation indicate physisorption, which induces the highly occupied molecular orbital-lower unoccupied molecular orbital gap reduction yielding a semiconductor behavior. The charge redistribution polarizes the BNNT/dopamine and BNNT/caffeine structures. The work function decrease and the chemical potential values suggest the proper transport properties in these systems, which may allow their use in nanobiomedicine.

  15. Classical linear-control analysis applied to business-cycle dynamics and stability

    Science.gov (United States)

    Wingrove, R. C.

    1983-01-01

    Linear control analysis is applied as an aid in understanding the fluctuations of business cycles in the past, and to examine monetary policies that might improve stabilization. The analysis shows how different policies change the frequency and damping of the economic system dynamics, and how they modify the amplitude of the fluctuations that are caused by random disturbances. Examples are used to show how policy feedbacks and policy lags can be incorporated, and how different monetary strategies for stabilization can be analytically compared. Representative numerical results are used to illustrate the main points.

  16. Optimal laser control of ultrafast photodissociation of I2- in water: Mixed quantum/classical molecular dynamics simulation

    International Nuclear Information System (INIS)

    Nishiyama, Yoshikazu; Kato, Tsuyoshi; Ohtsuki, Yukiyoshi; Fujimura, Yuichi

    2004-01-01

    A linearized optimal control method in combination with mixed quantum/classical molecular dynamics simulation is used for numerically investigating the possibility of controlling photodissociation wave packets of I 2 - in water. Optimal pulses are designed using an ensemble of photodissociation samples, aiming at the creation of localized dissociation wave packets. Numerical results clearly show the effectiveness of the control although the control achievement is reduced with an increase in the internuclear distance associated with a target region. We introduce effective optimal pulses that are designed using a statistically averaged effective dissociation potential, and show that they semiquantitatively reproduce the control achievements calculated by using optimal pulses. The control mechanisms are interpreted from the time- and frequency-resolved spectra of the effective optimal pulses

  17. Cluster dynamics: A classical trajectory study of A + A/sub n/arrow-right-leftA*/sub n/+1

    International Nuclear Information System (INIS)

    Brady, J.W.; Doll, J.D.; Thompson, D.L.

    1979-01-01

    The dynamics of the collision of an atom A with a small cluster of atoms, A/sub n/, leading to the formation of a quasibound A*/sub n/+1 complex, which subsequently decays, has been studied using classical trajectories. Pairwise Lennard-Jones potentials (with parameters appropriate for argon) were used to describe the identical point masses (Ar). The results illustrate the feasibility of direct calculations of microscopic rates for nucleation processes. The dissociation of collisionally formed A*/sub n/+1 (n=3,4, and 5) occurs by first-order exponential decay. Furthermore the energy dependence of the dissociation rate constants appears to be well described by the RRK functional form

  18. Particle on a torus knot: Constrained dynamics and semi-classical quantization in a magnetic field

    Energy Technology Data Exchange (ETDEWEB)

    Das, Praloy, E-mail: praloydasdurgapur@gmail.com; Pramanik, Souvik, E-mail: souvick.in@gmail.com; Ghosh, Subir, E-mail: subirghosh20@gmail.com

    2016-11-15

    Kinematics and dynamics of a particle moving on a torus knot poses an interesting problem as a constrained system. In the first part of the paper we have derived the modified symplectic structure or Dirac brackets of the above model in Dirac’s Hamiltonian framework, both in toroidal and Cartesian coordinate systems. This algebra has been used to study the dynamics, in particular small fluctuations in motion around a specific torus. The spatial symmetries of the system have also been studied. In the second part of the paper we have considered the quantum theory of a charge moving in a torus knot in the presence of a uniform magnetic field along the axis of the torus in a semiclassical quantization framework. We exploit the Einstein–Brillouin–Keller (EBK) scheme of quantization that is appropriate for multidimensional systems. Embedding of the knot on a specific torus is inherently two dimensional that gives rise to two quantization conditions. This shows that although the system, after imposing the knot condition reduces to a one dimensional system, even then it has manifested non-planar features which shows up again in the study of fractional angular momentum. Finally we compare the results obtained from EBK (multi-dimensional) and Bohr–Sommerfeld (single dimensional) schemes. The energy levels and fractional spin depend on the torus knot parameters that specifies its non-planar features. Interestingly, we show that there can be non-planar corrections to the planar anyon-like fractional spin.

  19. Classical big-bounce cosmology: dynamical analysis of a homogeneous and irrotational Weyssenhoff fluid

    International Nuclear Information System (INIS)

    Brechet, S D; Hobson, M P; Lasenby, A N

    2008-01-01

    A dynamical analysis of an effective homogeneous and irrotational Weyssenhoff fluid in general relativity is performed using the 1 + 3 covariant approach that enables the dynamics of the fluid to be determined without assuming any particular form for the spacetime metric. The spin contributions to the field equations produce a bounce that averts an initial singularity, provided that the spin density exceeds the rate of shear. At later times, when the spin contribution can be neglected, a Weyssenhoff fluid reduces to a standard cosmological fluid in general relativity. Numerical solutions for the time evolution of the generalized scale factor R(t) in spatially curved models are presented, some of which exhibit eternal oscillatory behaviour without any singularities. In spatially flat models, analytical solutions for particular values of the equation-of-state parameter are derived. Although the scale factor of a Weyssenhoff fluid generically has a positive temporal curvature near a bounce, it requires unreasonable fine tuning of the equation-of-state parameter to produce a sufficiently extended period of inflation to fit the current observational data

  20. Implementation of extended Lagrangian dynamics in GROMACS for polarizable simulations using the classical Drude oscillator model.

    Science.gov (United States)

    Lemkul, Justin A; Roux, Benoît; van der Spoel, David; MacKerell, Alexander D

    2015-07-15

    Explicit treatment of electronic polarization in empirical force fields used for molecular dynamics simulations represents an important advancement in simulation methodology. A straightforward means of treating electronic polarization in these simulations is the inclusion of Drude oscillators, which are auxiliary, charge-carrying particles bonded to the cores of atoms in the system. The additional degrees of freedom make these simulations more computationally expensive relative to simulations using traditional fixed-charge (additive) force fields. Thus, efficient tools are needed for conducting these simulations. Here, we present the implementation of highly scalable algorithms in the GROMACS simulation package that allow for the simulation of polarizable systems using extended Lagrangian dynamics with a dual Nosé-Hoover thermostat as well as simulations using a full self-consistent field treatment of polarization. The performance of systems of varying size is evaluated, showing that the present code parallelizes efficiently and is the fastest implementation of the extended Lagrangian methods currently available for simulations using the Drude polarizable force field. © 2015 Wiley Periodicals, Inc.

  1. Classical dynamics of the Abelian Higgs model from the critical point and beyond

    Directory of Open Access Journals (Sweden)

    G.C. Katsimiga

    2015-09-01

    Full Text Available We present two different families of solutions of the U(1-Higgs model in a (1+1 dimensional setting leading to a localization of the gauge field. First we consider a uniform background (the usual vacuum, which corresponds to the fully higgsed-superconducting phase. Then we study the case of a non-uniform background in the form of a domain wall which could be relevantly close to the critical point of the associated spontaneous symmetry breaking. For both cases we obtain approximate analytical nodeless and nodal solutions for the gauge field resulting as bound states of an effective Pöschl–Teller potential created by the scalar field. The two scenaria differ only in the scale of the characteristic localization length. Numerical simulations confirm the validity of the obtained analytical solutions. Additionally we demonstrate how a kink may be used as a mediator driving the dynamics from the critical point and beyond.

  2. Dynamical systems with classical spin in the Einstein-Maxwell-Cartan theory

    International Nuclear Information System (INIS)

    Amorin, R.M. de.

    1984-01-01

    By using variational precedures, spinning charged particles and fluids, with magnetic dipole moment, are analysed. Electromagnetic and gravitational interactions are also dynamically considered. A relativistic formalism which describes the space-time as a Riemann-Cartan manifold caraccterized by curvature and torsion tensors was adopted. The specific features of the Einstein-Maxell-Cartan theory have been analised in detail for the considered models. Also the holonomy of the local Lorentz Frames and constraints has been studied, and as a consequence it has been possible to generate new equations of motion for particles with spin. It has also been possible to derive the complete differential system which includes the fluid, the electromagnetic, the curvature and the torsion fields. (author) [pt

  3. Neural network approach to time-dependent dividing surfaces in classical reaction dynamics

    Science.gov (United States)

    Schraft, Philippe; Junginger, Andrej; Feldmaier, Matthias; Bardakcioglu, Robin; Main, Jörg; Wunner, Günter; Hernandez, Rigoberto

    2018-04-01

    In a dynamical system, the transition between reactants and products is typically mediated by an energy barrier whose properties determine the corresponding pathways and rates. The latter is the flux through a dividing surface (DS) between the two corresponding regions, and it is exact only if it is free of recrossings. For time-independent barriers, the DS can be attached to the top of the corresponding saddle point of the potential energy surface, and in time-dependent systems, the DS is a moving object. The precise determination of these direct reaction rates, e.g., using transition state theory, requires the actual construction of a DS for a given saddle geometry, which is in general a demanding methodical and computational task, especially in high-dimensional systems. In this paper, we demonstrate how such time-dependent, global, and recrossing-free DSs can be constructed using neural networks. In our approach, the neural network uses the bath coordinates and time as input, and it is trained in a way that its output provides the position of the DS along the reaction coordinate. An advantage of this procedure is that, once the neural network is trained, the complete information about the dynamical phase space separation is stored in the network's parameters, and a precise distinction between reactants and products can be made for all possible system configurations, all times, and with little computational effort. We demonstrate this general method for two- and three-dimensional systems and explain its straightforward extension to even more degrees of freedom.

  4. FOUNDATION AND DESCRIPTION OF INFORMATIONAL AND PSYCHOLOGICAL DESTRUCTIVE NATURE INFLUENCES DYNAMICS MODEL IN SOCIAL NETWORKS

    Directory of Open Access Journals (Sweden)

    V. A. Minaev

    2016-10-01

    Full Text Available The article provides a definition of information and psychological technologies and the main channels of information and psychological influences (IPI on social groups. A detailed analysis of the modeling human behavior experience, including the work of Soviet, Russian and foreign scientists is given. It is concluded that mathematical models of information-psychological dynamics influence on the current stage of psychological science development perspective only in relation to mass consciousness. Due to the complexity and poor knowledge of processes occurring in the human psyche and determined his personal peculiarities, the creation of adequate mathematical models of IPI in the individual consciousness is impossible, but for the expert prediction and assessment of the IPI dynamics on a particular member of a social group should use existing proven scientific tests and technique. It has been shown that a significant improvement in the predictability of mathematical models expected in the transition to a dynamic model in the state space. Given verbal and formal description of the model, leading to a form of non-linear differential equation describing the diffusion of innovations. The models take into account of the mass media influence on society, interpersonal information exchange, the effect of forgetting influence. It was emphasized that similar modified mathematical model has given good results in its application to the description of the electoral processes in Russia and spread of ideas of the "Arabian Spring" through social networks.

  5. Quantum and classical studies of collisional excitation in H + CO and two other projects in theoretical chemical dynamics

    International Nuclear Information System (INIS)

    Geiger, L.C.

    1985-01-01

    This dissertation is a collection of four projects in theoretical chemical dynamics. In the first two projects collisional excitation in H + CO was studied using the quasiclassical trajectory method and the quantum infinite order sudden approximation (QIOS). Integral cross sections calculated using these methods were found to agree well with experimental and classical IOS results. The trajectory study was also used to examine the effects of potential energy surface features on the dynamics. Two surfaces were examined: a fitted surface based on ab initio points and a global ab initio surface. Next, the quasiclassical trajectory method was used to obtain cross sections and rate constants for O + H 2 → OH + H and analogous deuterium isotope reactions. The results using the Johnson and Winter surface agreed well with those of transition state theory (TST) and experiment, except for O + HD → OH + D. TST rate constants were calculated using an ab initio surface. These results were in poor agreement with calculations using the Johnson and Winter surface. A theory of action-angle variables for coupled oscillator systems was developed in the fourth project

  6. The relativistic mean-field description of nuclei and nuclear dynamics

    International Nuclear Information System (INIS)

    Reinhard, P.G.

    1989-01-01

    The relativistic mean-field model of the nucleus is reviewed. It describes the nucleus as a system of Dirac-Nucleons which interact in a relativistic covariant manner via meson fields. The meson fields are treated as mean fields, i.e. as non quantal c-number fields. The effects of the Dirac sea of the nucleons is neglected. The model is interpreted as a phenomenological ansatz providing a selfconsistent relativistic description of nuclei and nuclear dynamics. It is viewed, so to say, as the relativistic generalisation of the Skyrme-Hartree-Fock ansatz. The capability and the limitations of the model to describe nuclear properties are discussed. Recent applications to spherical and deformed nuclei and to nuclear dynamics are presented. (orig.)

  7. The transition to chaos conservative classical systems and quantum manifestations

    CERN Document Server

    Reichl, Linda E

    2004-01-01

    This book provides a thorough and comprehensive discussion of classical and quantum chaos theory for bounded systems and for scattering processes Specific discussions include • Noether’s theorem, integrability, KAM theory, and a definition of chaotic behavior • Area-preserving maps, quantum billiards, semiclassical quantization, chaotic scattering, scaling in classical and quantum dynamics, dynamic localization, dynamic tunneling, effects of chaos in periodically driven systems and stochastic systems • Random matrix theory and supersymmetry The book is divided into several parts Chapters 2 through 4 deal with the dynamics of nonlinear conservative classical systems Chapter 5 and several appendices give a thorough grounding in random matrix theory and supersymmetry techniques Chapters 6 and 7 discuss the manifestations of chaos in bounded quantum systems and open quantum systems respectively Chapter 8 focuses on the semiclassical description of quantum systems with underlying classical chaos, and Chapt...

  8. From classical to quantum chaos

    International Nuclear Information System (INIS)

    Zaslavsky, G.M.

    1991-01-01

    The analysis is done for the quantum properties of systems that possess dynamical chaos in classical limit. Two main topics are considered: (i) the problem of quantum macroscopical description of the system and the Ehrenfest-Einstein problem of the validity of the classical approximation; and (ii) the problem of levels spacing distribution for the nonintegrable case. For the first topic the method of projecting on the coherent states base is considered and the ln 1/(h/2π) time for the quasiclassical approximation breaking is described. For the second topic the discussion of GOE and non-GOE distributions is done and estimations and simulations for the non-GOE case are reviewed. (author). 44 refs, 2 figs

  9. Macroscopic description of complex adaptive networks coevolving with dynamic node states

    Science.gov (United States)

    Wiedermann, Marc; Donges, Jonathan F.; Heitzig, Jobst; Lucht, Wolfgang; Kurths, Jürgen

    2015-05-01

    In many real-world complex systems, the time evolution of the network's structure and the dynamic state of its nodes are closely entangled. Here we study opinion formation and imitation on an adaptive complex network which is dependent on the individual dynamic state of each node and vice versa to model the coevolution of renewable resources with the dynamics of harvesting agents on a social network. The adaptive voter model is coupled to a set of identical logistic growth models and we mainly find that, in such systems, the rate of interactions between nodes as well as the adaptive rewiring probability are crucial parameters for controlling the sustainability of the system's equilibrium state. We derive a macroscopic description of the system in terms of ordinary differential equations which provides a general framework to model and quantify the influence of single node dynamics on the macroscopic state of the network. The thus obtained framework is applicable to many fields of study, such as epidemic spreading, opinion formation, or socioecological modeling.

  10. Characterization of Flow Dynamics and Reduced-Order Description of Experimental Two-Phase Pipe Flow

    Science.gov (United States)

    Viggiano, Bianca; SkjæRaasen, Olaf; Tutkun, Murat; Cal, Raul Bayoan

    2017-11-01

    Multiphase pipe flow is investigated using proper orthogonal decomposition for tomographic X-ray data, where holdup, cross sectional phase distributions and phase interface characteristics are obtained. Instantaneous phase fractions of dispersed flow and slug flow are analyzed and a reduced order dynamical description is generated. The dispersed flow displays coherent structures in the first few modes near the horizontal center of the pipe, representing the liquid-liquid interface location while the slug flow case shows coherent structures that correspond to the cyclical formation and breakup of the slug in the first 10 modes. The reconstruction of the fields indicate that main features are observed in the low order dynamical descriptions utilizing less than 1 % of the full order model. POD temporal coefficients a1, a2 and a3 show interdependence for the slug flow case. The coefficients also describe the phase fraction holdup as a function of time for both dispersed and slug flow. These flows are highly applicable to petroleum transport pipelines, hydroelectric power and heat exchanger tubes to name a few. The mathematical representations obtained via proper orthogonal decomposition will deepen the understanding of fundamental multiphase flow characteristics.

  11. Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods

    International Nuclear Information System (INIS)

    Wang, Yan; Li, Jun; Guo, Hua; Chen, Liuyang; Yang, Minghui; Lu, Yunpeng

    2015-01-01

    An eight-dimensional quantum dynamical model is proposed and applied to the title reaction. The reaction probabilities and integral cross sections have been determined for both the ground and excited vibrational states of the two reactants. The results indicate that the H 2 stretching and CH 3 umbrella modes, along with the translational energy, strongly promote the reactivity, while the CH 3 symmetric stretching mode has a negligible effect. The observed mode specificity is confirmed by full-dimensional quasi-classical trajectory calculations. The mode specificity can be interpreted by the recently proposed sudden vector projection model, which attributes the enhancement effects of the reactant modes to their strong couplings with the reaction coordinate at the transition state

  12. QM/MM and classical molecular dynamics simulation of histidine-tagged peptide immobilization on nickel surface

    Energy Technology Data Exchange (ETDEWEB)

    Yang Zhenyu [State Key Laboratory of Nonlinear Mechanics (LNM), Institute of Mechanics, Chinese Academy of Sciences, Beijing 100080(China); Zhao Yapu [State Key Laboratory of Nonlinear Mechanics (LNM), Institute of Mechanics, Chinese Academy of Sciences, Beijing 100080 (China)]. E-mail: yzhao@lnm.imech.ac.cn

    2006-05-15

    The hybrid quantum mechanics (QM) and molecular mechanics (MM) method is employed to simulate the His-tagged peptide adsorption to ionized region of nickel surface. Based on the previous experiments, the peptide interaction with one Ni ion is considered. In the QM/MM calculation, the imidazoles on the side chain of the peptide and the metal ion with several neighboring water molecules are treated as QM part calculated by 'GAMESS', and the rest atoms are treated as MM part calculated by 'TINKER'. The integrated molecular orbital/molecular mechanics (IMOMM) method is used to deal with the QM part with the transitional metal. By using the QM/MM method, we optimize the structure of the synthetic peptide chelating with a Ni ion. Different chelate structures are considered. The geometry parameters of the QM subsystem we obtained by QM/MM calculation are consistent with the available experimental results. We also perform a classical molecular dynamics (MD) simulation with the experimental parameters for the synthetic peptide adsorption on a neutral Ni(1 0 0) surface. We find that half of the His-tags are almost parallel with the substrate, which enhance the binding strength. Peeling of the peptide from the Ni substrate is simulated in the aqueous solvent and in vacuum, respectively. The critical peeling forces in the two environments are obtained. The results show that the imidazole rings are attached to the substrate more tightly than other bases in this peptide.

  13. Thermally activated magnetization reversal in monatomic magnetic chains on surfaces studied by classical atomistic spin-dynamics simulations

    International Nuclear Information System (INIS)

    Bauer, David S G; Mavropoulos, Phivos; Bluegel, Stefan; Lounis, Samir

    2011-01-01

    We analyse the spontaneous magnetization reversal of supported monatomic chains of finite length due to thermal fluctuations via atomistic spin-dynamics simulations. Our approach is based on the integration of the Landau-Lifshitz equation of motion of a classical spin Hamiltonian in the presence of stochastic forces. The associated magnetization lifetime is found to obey an Arrhenius law with an activation barrier equal to the domain wall energy in the chain. For chains longer than one domain wall width, the reversal is initiated by nucleation of a reversed magnetization domain primarily at the chain edge followed by a subsequent propagation of the domain wall to the other edge in a random-walk fashion. This results in a linear dependence of the lifetime on the chain length, if the magnetization correlation length is not exceeded. We studied chains of uniaxial and triaxial anisotropy and found that a triaxial anisotropy leads to a reduction of the magnetization lifetime due to a higher reversal attempt rate, even though the activation barrier is not changed.

  14. On understanding the relationship between structure in the potential surface and observables in classical dynamics: A functional sensitivity analysis approach

    International Nuclear Information System (INIS)

    Judson, R.S.; Rabitz, H.

    1987-01-01

    The relationship between structure in the potential surface and classical mechanical observables is examined by means of functional sensitivity analysis. Functional sensitivities provide maps of the potential surface, highlighting those regions that play the greatest role in determining the behavior of observables. A set of differential equations for the sensitivities of the trajectory components are derived. These are then solved using a Green's function method. It is found that the sensitivities become singular at the trajectory turning points with the singularities going as eta -3 /sup // 2 , with eta being the distance from the nearest turning point. The sensitivities are zero outside of the energetically and dynamically allowed region of phase space. A second set of equations is derived from which the sensitivities of observables can be directly calculated. An adjoint Green's function technique is employed, providing an efficient method for numerically calculating these quantities. Sensitivity maps are presented for a simple collinear atom--diatom inelastic scattering problem and for two Henon--Heiles type Hamiltonians modeling

  15. Determination of thermo-physical properties of (Th,Ce)O2 MOX using classical molecular dynamics simulations

    International Nuclear Information System (INIS)

    Ghosh, P.S.; Arya, A.; Dey, G.K.; Somayajulu, P.S.

    2015-01-01

    This paper calculates lattice thermal expansion (LTE) and thermal conductivity (TC) of Th 1-x Ce x O 2 (x=0.0, 0.0625 and 0.125) MOX using classical molecular dynamic simulations. The potential parameters of Coulomb-Buckingham function for Th-O, Ce-O and O-O were determined by fitting experimentally available LTE data for pure ThO 2 and CeO 2 . The calculated linear thermal expansion coefficients in the temperature range 300-1500K for ThO 2 , CeO 2 , Th 93.75 Ce 6.25 O 2 and Th 87.5 Ce 12.5 O 2 are 10.61, 13.08, 10.78 and 10.93x10 -6 K -1 , respectively. The MD calculated LTE values of ThO 2 and (Th,Ce)O 2 MOX are slightly higher than the experimentally determined values. The MD calculated TC values of ThO 2 and (Th,Ce)O 2 MOX in the high temperature range (600 to 1200 K) our results accords very well with the experimental measurements and at the low temperature range (300-500 K) our results are slightly different from some experimental results as the difference comes from our presumption that the dominant mechanism for phonon scattering is the Umklapp process. (author)

  16. Microscopic description of fission dynamics: Toward a 3D computation of the time dependent GCM equation

    Directory of Open Access Journals (Sweden)

    Regnier D.

    2017-01-01

    Full Text Available Accurate knowledge of fission fragment yields is an essential ingredient of numerous applications ranging from the formation of elements in the r-process to fuel cycle optimization in nuclear energy. The need for a predictive theory applicable where no data is available, together with the variety of potential applications, is an incentive to develop a fully microscopic approach to fission dynamics. One of the most promising theoretical frameworks is the time dependent generator coordinate method (TDGCM applied under the Gaussian overlap approximation (GOA. However, the computational cost of this method makes it difficult to perform calculations with more than two collective degree of freedom. Meanwhile, it is well-known from both semi-phenomenological and fully microscopic approaches that at least four or five dimensions may play a role in the dynamics of fission. To overcome this limitation, we develop the code FELIX aiming to solve the TDGCM+GOA equation for an arbitrary number of collective variables. In this talk, we report the recent progress toward this enriched description of fission dynamics. We will briefly present the numerical methods adopted as well as the status of the latest version of FELIX. Finally, we will discuss fragments yields obtained within this approach for the low energy fission of major actinides.

  17. Microscopic description of fission dynamics: Toward a 3D computation of the time dependent GCM equation

    Science.gov (United States)

    Regnier, D.; Dubray, N.; Schunck, N.; Verrière, M.

    2017-09-01

    Accurate knowledge of fission fragment yields is an essential ingredient of numerous applications ranging from the formation of elements in the r-process to fuel cycle optimization in nuclear energy. The need for a predictive theory applicable where no data is available, together with the variety of potential applications, is an incentive to develop a fully microscopic approach to fission dynamics. One of the most promising theoretical frameworks is the time dependent generator coordinate method (TDGCM) applied under the Gaussian overlap approximation (GOA). However, the computational cost of this method makes it difficult to perform calculations with more than two collective degree of freedom. Meanwhile, it is well-known from both semi-phenomenological and fully microscopic approaches that at least four or five dimensions may play a role in the dynamics of fission. To overcome this limitation, we develop the code FELIX aiming to solve the TDGCM+GOA equation for an arbitrary number of collective variables. In this talk, we report the recent progress toward this enriched description of fission dynamics. We will briefly present the numerical methods adopted as well as the status of the latest version of FELIX. Finally, we will discuss fragments yields obtained within this approach for the low energy fission of major actinides.

  18. Classical antiparticles

    International Nuclear Information System (INIS)

    Costella, J.P.; McKellar, B.H.J.; Rawlinson, A.A.

    1997-03-01

    We review how antiparticles may be introduced in classical relativistic mechanics, and emphasize that many of their paradoxical properties can be more transparently understood in the classical than in the quantum domain. (authors)

  19. Transient state work fluctuation theorem for a classical harmonic ...

    Indian Academy of Sciences (India)

    Based on a Hamiltonian description we present a rigorous derivation of the transient state work fluctuation theorem and the Jarzynski equality for a classical harmonic oscillator linearly coupled to a harmonic heat bath, which is dragged by an external agent. Coupling with the bath makes the dynamics dissipative. Since we ...

  20. Geometry-based approach to studying the semi-classical limit in quantum dynamics by the coherent states and quantum mechanics on the torus

    International Nuclear Information System (INIS)

    Faure, F.

    1993-01-01

    This thesis deals with problems linked to the study of the semi-classical limit in quantum dynamics. The first part presents a geometrical formulation which is tantamount to the time dependent variational principle. The classical dynamics is considered as an orthogonal projection of the quantum dynamics on the family of coherent states. The angle of projection provides an information on the validity of the approximation. This angle is studied in an illustrating example. In the second part, we study quantum mechanics on the torus as a phase space, and particularly degeneracies in the spectrum of Harper like models or kicked Harper like models which manifest chaotic dynamics. These models find direct applications in solid state physics, especially with the quantum Hall effect. In this study, we use the Chern index, which is a topological characterization of the localization of the eigenfunctions as some periodicity conditions are changed. The use of the Husimi distribution provides a phase space representation of the quantum states. We discuss the role played by separatrix-states, by the effects of quantum tunneling, and by a classically chaotic dynamics. (orig.)

  1. Macroscopic and microscopic description of HE-HI collisions; classical equations of motion calculations. [Rapidity, cross sections, central and noncentral collisions

    Energy Technology Data Exchange (ETDEWEB)

    Bodmer, A. R.

    1978-01-01

    The study of high energy heavy ion reactions includes the three principle a priori approaches used for central collisions, namely, hydrodynamics, cascade--Boltzman equation, and the classical equations of motion. While no clearly justified central or near central collisions are found, the classical equations of motion are used to illustrate some general features of these reactions. It is expected that the hot nuclear matter produced in such collisions is a dense, viscous, and thermally conductive fluid with important nonequilibrium and nonclassical features, rapidity, distribution, noncentral collisions, potential dependent effects for a given two-body scattering, and c.m. cross sections for a central collision with given parameters are among the properties considered. 12 references. (JFP)

  2. Classic-Ada(TM)

    Science.gov (United States)

    Valley, Lois

    1989-01-01

    The SPS product, Classic-Ada, is a software tool that supports object-oriented Ada programming with powerful inheritance and dynamic binding. Object Oriented Design (OOD) is an easy, natural development paradigm, but it is not supported by Ada. Following the DOD Ada mandate, SPS developed Classic-Ada to provide a tool which supports OOD and implements code in Ada. It consists of a design language, a code generator and a toolset. As a design language, Classic-Ada supports the object-oriented principles of information hiding, data abstraction, dynamic binding, and inheritance. It also supports natural reuse and incremental development through inheritance, code factoring, and Ada, Classic-Ada, dynamic binding and static binding in the same program. Only nine new constructs were added to Ada to provide object-oriented design capabilities. The Classic-Ada code generator translates user application code into fully compliant, ready-to-run, standard Ada. The Classic-Ada toolset is fully supported by SPS and consists of an object generator, a builder, a dictionary manager, and a reporter. Demonstrations of Classic-Ada and the Classic-Ada Browser were given at the workshop.

  3. Scattering of H(D) from LiF(1 0 0) under fast grazing incidence conditions: To what extent is classical dynamics a useful tool?

    Energy Technology Data Exchange (ETDEWEB)

    Muzas, A.S. [Departamento de Química Módulo 13, Universidad Autónoma de Madrid, 28049 Madrid (Spain); Martín, F. [Departamento de Química Módulo 13, Universidad Autónoma de Madrid, 28049 Madrid (Spain); Instituto Madrileño de Estudios Avanzados en Nanociencia (IMDEA-nanociencia), Cantoblanco, 28049 Madrid (Spain); Díaz, C., E-mail: cristina.diaz@uam.es [Departamento de Química Módulo 13, Universidad Autónoma de Madrid, 28049 Madrid (Spain)

    2015-07-01

    Diffraction experiments of atoms and molecules under fast grazing incidence conditions have opened a new field in surface science. This experimental effort calls for complementary theoretical studies, which would allow a detailed analysis of experimental data. Here, we have analyzed the ability of classical dynamics simulations to reproduce experimental results. To perform this study, a DFT (density functional theory) based potential energy surface, describing the interaction between a H atom and a LiF(1 0 0) surface, has been computed. Diffraction probabilities have been simulated by means of a classical binning method. Our results have been found to be in qualitative good agreement with recent experimental measurements.

  4. Lagrangian fluid description with simple applications in compressible plasma and gas dynamics

    International Nuclear Information System (INIS)

    Schamel, Hans

    2004-01-01

    The Lagrangian fluid description, in which the dynamics of fluids is formulated in terms of trajectories of fluid elements, not only presents an alternative to the more common Eulerian description but has its own merits and advantages. This aspect, which seems to be not fully explored yet, is getting increasing attention in fluid dynamics and related areas as Lagrangian codes and experimental techniques are developed utilizing the Lagrangian point of view with the ultimate goal of a deeper understanding of flow dynamics. In this tutorial review we report on recent progress made in the analysis of compressible, more or less perfect flows such as plasmas and dilute gases. The equations of motion are exploited to get further insight into the formation and evolution of coherent structures, which often exhibit a singular or collapse type behavior occurring in finite time. It is argued that this technique of solution has a broad applicability due to the simplicity and generality of equations used. The focus is on four different topics, the physics of which being governed by simple fluid equations subject to initial and/or boundary conditions. Whenever possible also experimental results are mentioned. In the expansion of a semi-infinite plasma into a vacuum the energetic ion peak propagating supersonically towards the vacuum--as seen in laboratory experiments--is interpreted by means of the Lagrangian fluid description as a relic of a wave breaking scenario of the corresponding inviscid ion dynamics. The inclusion of viscosity is shown numerically to stabilize the associated density collapse giving rise to a well defined fast ion peak reminiscent of adhesive matter. In purely convection driven flows the Lagrangian flow velocity is given by its initial value and hence the Lagrangian velocity gradient tensor can be evaluated accurately to find out the appearance of singularities in density and vorticity and the emergence of new structures such as wavelets in one

  5. Lagrangian fluid description with simple applications in compressible plasma and gas dynamics

    Science.gov (United States)

    Schamel, Hans

    2004-03-01

    The Lagrangian fluid description, in which the dynamics of fluids is formulated in terms of trajectories of fluid elements, not only presents an alternative to the more common Eulerian description but has its own merits and advantages. This aspect, which seems to be not fully explored yet, is getting increasing attention in fluid dynamics and related areas as Lagrangian codes and experimental techniques are developed utilizing the Lagrangian point of view with the ultimate goal of a deeper understanding of flow dynamics. In this tutorial review we report on recent progress made in the analysis of compressible, more or less perfect flows such as plasmas and dilute gases. The equations of motion are exploited to get further insight into the formation and evolution of coherent structures, which often exhibit a singular or collapse type behavior occurring in finite time. It is argued that this technique of solution has a broad applicability due to the simplicity and generality of equations used. The focus is on four different topics, the physics of which being governed by simple fluid equations subject to initial and/or boundary conditions. Whenever possible also experimental results are mentioned. In the expansion of a semi-infinite plasma into a vacuum the energetic ion peak propagating supersonically towards the vacuum-as seen in laboratory experiments-is interpreted by means of the Lagrangian fluid description as a relic of a wave breaking scenario of the corresponding inviscid ion dynamics. The inclusion of viscosity is shown numerically to stabilize the associated density collapse giving rise to a well defined fast ion peak reminiscent of adhesive matter. In purely convection driven flows the Lagrangian flow velocity is given by its initial value and hence the Lagrangian velocity gradient tensor can be evaluated accurately to find out the appearance of singularities in density and vorticity and the emergence of new structures such as wavelets in one-dimension (1D

  6. Volatile decision dynamics: experiments, stochastic description, intermittency control and traffic optimization

    Science.gov (United States)

    Helbing, Dirk; Schönhof, Martin; Kern, Daniel

    2002-06-01

    The coordinated and efficient distribution of limited resources by individual decisions is a fundamental, unsolved problem. When individuals compete for road capacities, time, space, money, goods, etc, they normally make decisions based on aggregate rather than complete information, such as TV news or stock market indices. In related experiments, we have observed a volatile decision dynamics and far-from-optimal payoff distributions. We have also identified methods of information presentation that can considerably improve the overall performance of the system. In order to determine optimal strategies of decision guidance by means of user-specific recommendations, a stochastic behavioural description is developed. These strategies manage to increase the adaptibility to changing conditions and to reduce the deviation from the time-dependent user equilibrium, thereby enhancing the average and individual payoffs. Hence, our guidance strategies can increase the performance of all users by reducing overreaction and stabilizing the decision dynamics. These results are highly significant for predicting decision behaviour, for reaching optimal behavioural distributions by decision support systems and for information service providers. One of the promising fields of application is traffic optimization.

  7. Ion association in concentrated NaCl brines from ambient to supercritical conditions: results from classical molecular dynamics simulations

    Directory of Open Access Journals (Sweden)

    Collings Matthew D

    2002-11-01

    Full Text Available Highly concentrated NaCl brines are important geothermal fluids; chloride complexation of metals in such brines increases the solubility of minerals and plays a fundamental role in the genesis of hydrothermal ore deposits. There is experimental evidence that the molecular nature of the NaCl–water system changes over the pressure–temperature range of the Earth's crust. A transition of concentrated NaCl–H2O brines to a "hydrous molten salt" at high P and T has been argued to stabilize an aqueous fluid phase in the deep crust. In this work, we have done molecular dynamic simulations using classical potentials to determine the nature of concentrated (0.5–16 m NaCl–water mixtures under ambient (25°C, 1 bar, hydrothermal (325°C, 1 kbar and deep crustal (625°C, 15 kbar conditions. We used the well-established SPCE model for water together with the Smith and Dang Lennard-Jones potentials for the ions (J. Chem. Phys., 1994, 100, 3757. With increasing temperature at 1 kbar, the dielectric constant of water decreases to give extensive ion-association and the formation of polyatomic (NanClmn-m clusters in addition to simple NaCl ion pairs. Large polyatomic (NanClmn-m clusters resemble what would be expected in a hydrous NaCl melt in which water and NaCl were completely miscible. Although ion association decreases with pressure, temperatures of 625°C are not enough to overcome pressures of 15 kbar; consequently, there is still enhanced Na–Cl association in brines under deep crustal conditions.

  8. Pathways and mechanisms for product release in the engineered haloalkane dehalogenases explored using classical and random acceleration molecular dynamics simulations.

    Science.gov (United States)

    Klvana, Martin; Pavlova, Martina; Koudelakova, Tana; Chaloupkova, Radka; Dvorak, Pavel; Prokop, Zbynek; Stsiapanava, Alena; Kuty, Michal; Kuta-Smatanova, Ivana; Dohnalek, Jan; Kulhanek, Petr; Wade, Rebecca C; Damborsky, Jiri

    2009-10-09

    Eight mutants of the DhaA haloalkane dehalogenase carrying mutations at the residues lining two tunnels, previously observed by protein X-ray crystallography, were constructed and biochemically characterized. The mutants showed distinct catalytic efficiencies with the halogenated substrate 1,2,3-trichloropropane. Release pathways for the two dehalogenation products, 2,3-dichloropropane-1-ol and the chloride ion, and exchange pathways for water molecules, were studied using classical and random acceleration molecular dynamics simulations. Five different pathways, denoted p1, p2a, p2b, p2c, and p3, were identified. The individual pathways showed differing selectivity for the products: the chloride ion releases solely through p1, whereas the alcohol releases through all five pathways. Water molecules play a crucial role for release of both products by breakage of their hydrogen-bonding interactions with the active-site residues and shielding the charged chloride ion during its passage through a hydrophobic tunnel. Exchange of the chloride ions, the alcohol product, and the waters between the buried active site and the bulk solvent can be realized by three different mechanisms: (i) passage through a permanent tunnel, (ii) passage through a transient tunnel, and (iii) migration through a protein matrix. We demonstrate that the accessibility of the pathways and the mechanisms of ligand exchange were modified by mutations. Insertion of bulky aromatic residues in the tunnel corresponding to pathway p1 leads to reduced accessibility to the ligands and a change in mechanism of opening from permanent to transient. We propose that engineering the accessibility of tunnels and the mechanisms of ligand exchange is a powerful strategy for modification of the functional properties of enzymes with buried active sites.

  9. Dynamic pattern of endothelial cell adhesion molecule expression in muscle and perineural vessels from patients with classic polyarteritis nodosa.

    Science.gov (United States)

    Coll-Vinent, B; Cebrián, M; Cid, M C; Font, C; Esparza, J; Juan, M; Yagüe, J; Urbano-Márquez, A; Grau, J M

    1998-03-01

    To investigate endothelial cell adhesion molecule expression in vessels from patients with classic polyarteritis nodosa (PAN). Frozen sections of 21 muscle and 16 nerve samples from 30 patients with biopsy-proven PAN and 12 histologically normal muscle and 2 histologically normal nerve samples from 12 controls were studied immunohistochemically, using specific monoclonal antibodies (MAb) that recognize adhesion molecules. Adhesion molecules identified were intercellular adhesion molecule 1 (ICAM-1), ICAM-2, ICAM-3, vascular cell adhesion molecule 1 (VCAM-1), platelet endothelial cell adhesion molecule 1 (PECAM-1), E-selectin, P-selectin, L-selectin, lymphocyte function-associated antigen 1 (LFA-1), and very late activation antigen 4 (VLA-4). Neutrophils were identified with a MAb recognizing neutrophil elastase. Endothelial cells were identified with the lectin ulex europaeus. In early lesions, expression of PECAM-1, ICAM-1, ICAM-2, and P-selectin was similar to that in control samples, and VCAM-1 and E-selectin were induced in vascular endothelium. In advanced lesions, immunostaining for adhesion molecules diminished or disappeared in luminal endothelium, whereas these molecules were clearly expressed in microvessels within and surrounding inflamed vessels. Staining in endothelia from vessels in a healing stage tended to be negative. A high proportion of infiltrating leukocytes expressed LFA-1 and VLA-4, and only a minority expressed L-selectin. No relationship between the expression pattern of adhesion molecules and clinical features, disease duration, or previous corticosteroid treatment was observed. Endothelial adhesion molecule expression in PAN is a dynamic process that varies according to the histopathologic stage of the vascular lesions. The preferential expression of constitutive and inducible adhesion molecules in microvessels suggests that angiogenesis contributes to the persistence of inflammatory infiltration in PAN.

  10. A classical trajectory study of the photodissociation of T1 acetaldehyde: The transition from impulsive to statistical dynamics

    International Nuclear Information System (INIS)

    Thompson, Keiran C.; Crittenden, Deborah L.; Kable, Scott H.; Jordan, Meredith J.T.

    2006-01-01

    Previous experimental and theoretical studies of the radical dissociation channel of T 1 acetaldehyde show conflicting behavior in the HCO and CH 3 product distributions. To resolve these conflicts, a full-dimensional potential-energy surface for the dissociation of CH 3 CHO into HCO and CH 3 fragments over the barrier on the T 1 surface is developed based on RO-CCSD(T)/cc-pVTZ(DZ) ab initio calculations. 20 000 classical trajectories are calculated on this surface at each of five initial excess energies, spanning the excitation energies used in previous experimental studies, and translational, vibrational, and rotational distributions of the radical products are determined. For excess energies near the dissociation threshold, both the HCO and CH 3 products are vibrationally cold; there is a small amount of HCO rotational excitation and little CH 3 rotational excitation, and the reaction energy is partitioned dominantly (>90% at threshold) into relative translational motion. Close to threshold the HCO and CH 3 rotational distributions are symmetrically shaped, resembling a Gaussian function, in agreement with observed experimental HCO rotational distributions. As the excess energy increases the calculated HCO and CH 3 rotational distributions are observed to change from a Gaussian shape at threshold to one more resembling a Boltzmann distribution, a behavior also seen by various experimental groups. Thus the distribution of energy in these rotational degrees of freedom is observed to change from nonstatistical to apparently statistical, as excess energy increases. As the energy above threshold increases all the internal and external degrees of freedom are observed to gain population at a similar rate, broadly consistent with equipartitioning of the available energy at the transition state. These observations generally support the practice of separating the reaction dynamics into two reservoirs: an impulsive reservoir, fed by the exit channel dynamics, and a

  11. LPJmL4 - a dynamic global vegetation model with managed land - Part 1: Model description

    Science.gov (United States)

    Schaphoff, Sibyll; von Bloh, Werner; Rammig, Anja; Thonicke, Kirsten; Biemans, Hester; Forkel, Matthias; Gerten, Dieter; Heinke, Jens; Jägermeyr, Jonas; Knauer, Jürgen; Langerwisch, Fanny; Lucht, Wolfgang; Müller, Christoph; Rolinski, Susanne; Waha, Katharina

    2018-04-01

    This paper provides a comprehensive description of the newest version of the Dynamic Global Vegetation Model with managed Land, LPJmL4. This model simulates - internally consistently - the growth and productivity of both natural and agricultural vegetation as coherently linked through their water, carbon, and energy fluxes. These features render LPJmL4 suitable for assessing a broad range of feedbacks within and impacts upon the terrestrial biosphere as increasingly shaped by human activities such as climate change and land use change. Here we describe the core model structure, including recently developed modules now unified in LPJmL4. Thereby, we also review LPJmL model developments and evaluations in the field of permafrost, human and ecological water demand, and improved representation of crop types. We summarize and discuss LPJmL model applications dealing with the impacts of historical and future environmental change on the terrestrial biosphere at regional and global scale and provide a comprehensive overview of LPJmL publications since the first model description in 2007. To demonstrate the main features of the LPJmL4 model, we display reference simulation results for key processes such as the current global distribution of natural and managed ecosystems, their productivities, and associated water fluxes. A thorough evaluation of the model is provided in a companion paper. By making the model source code freely available at https://gitlab.pik-potsdam.de/lpjml/LPJmL" target="_blank">https://gitlab.pik-potsdam.de/lpjml/LPJmL, we hope to stimulate the application and further development of LPJmL4 across scientific communities in support of major activities such as the IPCC and SDG process.

  12. Lagrangian formulation of classical BMT-theory

    International Nuclear Information System (INIS)

    Pupasov-Maksimov, Andrey; Deriglazov, Alexei; Guzman, Walberto

    2013-01-01

    Full text: The most popular classical theory of electron has been formulated by Bargmann, Michel and Telegdi (BMT) in 1959. The BMT equations give classical relativistic description of a charged particle with spin and anomalous magnetic momentum moving in homogeneous electro-magnetic field. This allows to study spin dynamics of polarized beams in uniform fields. In particular, first experimental measurements of muon anomalous magnetic momentum were done using changing of helicity predicted by BMT equations. Surprisingly enough, a systematic formulation and the analysis of the BMT theory are absent in literature. In the present work we particularly fill this gap by deducing Lagrangian formulation (variational problem) for BMT equations. Various equivalent forms of Lagrangian will be discussed in details. An advantage of the obtained classical model is that the Lagrangian action describes a relativistic spinning particle without Grassmann variables, for both free and interacting cases. This implies also the possibility of canonical quantization. In the interacting case, an arbitrary electromagnetic background may be considered, which generalizes the BMT theory formulated to the case of homogeneous fields. The classical model has two local symmetries, which gives an interesting example of constrained classical dynamics. It is surprising, that the case of vanishing anomalous part of the magnetic momentum is naturally highlighted in our construction. (author)

  13. The Relation between Classical and Quantum Electrodynamics

    Directory of Open Access Journals (Sweden)

    Mario Bacelar Valente

    2011-01-01

    Full Text Available Quantum electrodynamics presents intrinsic limitations in the description of physical processes that make it impossible to recover from it the type of description we have in classical electrodynamics. Hence one cannot consider classical electrodynamics as reducing to quantum electrodynamics and being recovered from it by some sort of limiting procedure. Quantum electrodynamics has to be seen not as an more fundamental theory, but as an upgrade of classical electrodynamics, which permits an extension of classical theory to the description of phenomena that, while being related to the conceptual framework of the classical theory, cannot be addressed from the classical theory.

  14. Study of the Fractal and Multifractal Scaling Intervening in the Description of Fracture Experimental Data Reported by the Classical Work: Nature 308, 721–722(1984

    Directory of Open Access Journals (Sweden)

    Liliana Violeta Constantin

    2012-01-01

    Full Text Available Starting from the experimental data referring to the main parameters of the fracture surfaces of some 300-grade maraging steel reported by the classical work published in Nature 308, 721–722(1984, this work studied (a the multifractal scaling by the main parameters of the slit islands of fracture surfaces produced by a uniaxial tensile loading and (b the dependence of the impact energy to fracture and of the fractal dimensional increment on the temperature of the studied steels heat treatment, for the fracture surfaces produced by Charpy impact. The obtained results were analyzed, pointing out the spectral (size distribution of the found slit islands in the frame of some specific clusters (fractal components of the multifractal scaling of representative points of the logarithms of the slit islands areas and perimeters, respectively.

  15. General description and understanding of the nonlinear dynamics of mode-locked fiber lasers.

    Science.gov (United States)

    Wei, Huai; Li, Bin; Shi, Wei; Zhu, Xiushan; Norwood, Robert A; Peyghambarian, Nasser; Jian, Shuisheng

    2017-05-02

    As a type of nonlinear system with complexity, mode-locked fiber lasers are known for their complex behaviour. It is a challenging task to understand the fundamental physics behind such complex behaviour, and a unified description for the nonlinear behaviour and the systematic and quantitative analysis of the underlying mechanisms of these lasers have not been developed. Here, we present a complexity science-based theoretical framework for understanding the behaviour of mode-locked fiber lasers by going beyond reductionism. This hierarchically structured framework provides a model with variable dimensionality, resulting in a simple view that can be used to systematically describe complex states. Moreover, research into the attractors' basins reveals the origin of stochasticity, hysteresis and multistability in these systems and presents a new method for quantitative analysis of these nonlinear phenomena. These findings pave the way for dynamics analysis and system designs of mode-locked fiber lasers. We expect that this paradigm will also enable potential applications in diverse research fields related to complex nonlinear phenomena.

  16. Tensor calculus and analytical dynamics a classical introduction to holonomic and nonholonomic tensor calculus ; and its principal applications to the Lagrangean dynamics of constrained mechanical systems : for engineers, physicists, and mathematicians

    CERN Document Server

    Papastavridis, John G

    1999-01-01

    Tensor Calculus and Analytical Dynamics provides a concise, comprehensive, and readable introduction to classical tensor calculus - in both holonomic and nonholonomic coordinates - as well as to its principal applications to the Lagrangean dynamics of discrete systems under positional or velocity constraints. The thrust of the book focuses on formal structure and basic geometrical/physical ideas underlying most general equations of motion of mechanical systems under linear velocity constraints.

  17. On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice

    Energy Technology Data Exchange (ETDEWEB)

    Reddy, Sandeep K.; Straight, Shelby C.; Bajaj, Pushp; Huy Pham, C.; Riera, Marc; Moberg, Daniel R.; Morales, Miguel A.; Knight, Chris; Götz, Andreas W.; Paesani, Francesco

    2016-11-21

    The MB-pol many-body potential has recently emerged as an accurate molecular model for water simulations from the gas to the condensed phase. In this study, the accuracy of MB-pol is systematically assessed across the three phases of water through extensive comparisons with experimental data and high-level ab initio calculations. Individual many-body contributions to the interaction energies as well as vibrational spectra of water clusters calculated with MB-pol are in excellent agreement with reference data obtained at the coupled cluster level. Several structural, thermodynamic, and dynamical properties of the liquid phase at atmospheric pressure are investigated through classical molecular dynamics simulations as a function of temperature. The structural properties of the liquid phase are in nearly quantitative agreement with X-ray diffraction data available over the temperature range from 268 to 368 K. The analysis of other thermodynamic and dynamical quantities emphasizes the importance of explicitly including nuclear quantum effects in the simulations, especially at low temperature, for a physically correct description of the properties of liquid water. Furthermore, both densities and lattice energies of several ice phases are also correctly reproduced by MB-pol. Following a recent study of DFT models for water, a score is assigned to each computed property, which demonstrates the high and, in many respects, unprecedented accuracy of MB-pol in representing all three phases of water. Published by AIP Publishing.

  18. Classic cadherin expressions balance postnatal neuronal positioning and dendrite dynamics to elaborate the specific cytoarchitecture of the mouse cortical area.

    Science.gov (United States)

    Egusa, Saki F; Inoue, Yukiko U; Asami, Junko; Terakawa, Youhei W; Hoshino, Mikio; Inoue, Takayoshi

    2016-04-01

    A unique feature of the mammalian cerebral cortex is in its tangential parcellation via anatomical and functional differences. However, the cellular and/or molecular machinery involved in cortical arealization remain largely unknown. Here we map expression profiles of classic cadherins in the postnatal mouse barrel field of the primary somatosensory area (S1BF) and generate a novel bacterial artificial chromosome transgenic (BAC-Tg) mouse line selectively illuminating nuclei of cadherin-6 (Cdh6)-expressing layer IV barrel neurons to confirm that tangential cellular assemblage of S1BF is established by postnatal day 5 (P5). When we electroporate the cadherins expressed in both barrel neurons and thalamo-cortical axon (TCA) terminals limited to the postnatal layer IV neurons, S1BF cytoarchitecture is disorganized with excess elongation of dendrites at P7. Upon delivery of dominant negative molecules for all classic cadherins, tangential cellular positioning and biased dendritic arborization of barrel neurons are significantly altered. These results underscore the value of classic cadherin-mediated sorting among neuronal cell bodies, dendrites and TCA terminals in postnatally elaborating the S1BF-specific tangential cytoarchitecture. Additionally, how the "protocortex" machinery affects classic cadherin expression profiles in the process of cortical arealization is examined and discussed. Copyright © 2015 Elsevier Ireland Ltd and the Japan Neuroscience Society. All rights reserved.

  19. Modelling of nuclear glasses by classical and ab initio molecular dynamics; Modelisation de verres intervenant dans le conditionnement des dechets radioactifs par dynamiques moleculaires classique et ab initio

    Energy Technology Data Exchange (ETDEWEB)

    Ganster, P

    2004-10-15

    A calcium aluminosilicate glass of molar composition 67 % SiO{sub 2} - 12 % Al{sub 2}O{sub 3} - 21 % CaO was modelled by classical and ab initio molecular dynamics. The size effect study in classical MD shows that the systems of 100 atoms are more ordered than the larger ones. These effects are mainly due to the 3-body terms in the empirical potentials. Nevertheless, these effects are small and the structures generated are in agreement with experimental data. In such kind of glass, we denote an aluminium avoidance and an excess of non bridging oxygens which can be compensated by tri coordinated oxygens. When the dynamics of systems of 100 and 200 atoms is followed by ab initio MD, some local arrangements occurs (bond length, angular distributions). Thus, more realistic vibrational properties are obtained in ab initio MD. The modelling of thin films shows that aluminium atoms extend to the most external part of the surface and they are all tri-coordinated. Calcium atoms are set in the sub layer part of the surface and they produce a depolymerization of the network. In classical MD, tri-coordinated aluminium atoms produce an important electric field above the surface. With non bridging oxygens, they constitute attractive sites for single water molecules. (author)

  20. A stochastic approach for the description of the water balance dynamics in a river basin

    Directory of Open Access Journals (Sweden)

    S. Manfreda

    2008-09-01

    Full Text Available The present paper introduces an analytical approach for the description of the soil water balance dynamics over a schematic river basin. The model is based on a stochastic differential equation where the rainfall forcing is interpreted as an additive noise in the soil water balance. This equation can be solved assuming known the spatial distribution of the soil moisture over the basin transforming the two-dimensional problem in space in a one dimensional one. This assumption is particularly true in the case of humid and semihumid environments, where spatial redistribution becomes dominant producing a well defined soil moisture pattern. The model allowed to derive the probability density function of the saturated portion of a basin and of its relative saturation. This theory is based on the assumption that the soil water storage capacity varies across the basin following a parabolic distribution and the basin has homogeneous soil texture and vegetation cover. The methodology outlined the role played by the soil water storage capacity distribution of the basin on soil water balance. In particular, the resulting probability density functions of the relative basin saturation were found to be strongly controlled by the maximum water storage capacity of the basin, while the probability density functions of the relative saturated portion of the basin are strongly influenced by the spatial heterogeneity of the soil water storage capacity. Moreover, the saturated areas reach their maximum variability when the mean rainfall rate is almost equal to the soil water loss coefficient given by the sum of the maximum rate of evapotranspiration and leakage loss in the soil water balance. The model was tested using the results of a continuous numerical simulation performed with a semi-distributed model in order to validate the proposed theoretical distributions.

  1. Classical mechanics

    CERN Document Server

    Benacquista, Matthew J

    2018-01-01

    This textbook provides an introduction to classical mechanics at a level intermediate between the typical undergraduate and advanced graduate level. This text describes the background and tools for use in the fields of modern physics, such as quantum mechanics, astrophysics, particle physics, and relativity. Students who have had basic undergraduate classical mechanics or who have a good understanding of the mathematical methods of physics will benefit from this book.

  2. Mixed quantum-classical molecular dynamics study of the hydroxyl stretch in methanol/carbon-tetrachloride mixtures II: excited state hydrogen bonding structure and dynamics, infrared emission spectrum, and excited state lifetime.

    Science.gov (United States)

    Kwac, Kijeong; Geva, Eitan

    2012-03-08

    We present a mixed quantum-classical molecular dynamics study of the hydrogen-bonding structure and dynamics of a vibrationally excited hydroxyl stretch in methanol/carbon-tetrachloride mixtures. The adiabatic Hamiltonian of the quantum-mechanical hydroxyl is diagonalized on-the-fly to obtain the ground and first-excited adiabatic energy levels and wave functions which depend parametrically on the instantaneous configuration of the classical degrees of freedom. The dynamics of the classical degrees of freedom are determined by Hellmann-Feynman forces obtained by taking the expectation value of the force with respect to the ground or excited vibrational wave functions. Polarizable force fields are used which were previously shown to reproduce the experimental infrared absorption spectrum rather well, for different isotopomers and over a wide composition range [Kwac, K.; Geva, E. J. Phys. Chem. B 2011, 115, 9184]. We show that the agreement of the absorption spectra with experiment can be further improved by accounting for the dependence of the dipole moment derivatives on the configuration of the classical degrees of freedom. We find that the propensity of a methanol molecule to form hydrogen bonds increases upon photoexcitation of its hydroxyl stretch, thereby leading to a sizable red-shift of the corresponding emission spectrum relative to the absorption spectrum. Treating the relaxation from the first excited to the ground state as a nonadiabatic process, and calculating its rate within the framework of Fermi's golden rule and the harmonic-Schofield quantum correction factor, we were able to predict a lifetime which is of the same order of magnitude as the experimental value. The experimental dependence of the lifetime on the transition frequency is also reproduced. Nonlinear mapping relations between the hydroxyl transition frequency and bond length in the excited state and the electric field along the hydroxyl bond axis are established. These mapping relations

  3. Molecular dynamics study of the coordination sphere of trivalent lanthanum in a highly concentrated LiCl aqueous solution: A combined classical and ab initio approach

    International Nuclear Information System (INIS)

    Vuilleumier, R.; Petit, L.; Maldivi, P.; Adamo, C.

    2008-01-01

    The first coordination sphere of trivalent lanthanum in a highly concentrated (14 M) lithium chloride solution is studied with a combination of classical molecular dynamics and density functional theory based first principle molecular dynamics. This method enables us to obtain a solvation shell of La 3+ containing 2 chloride ions and 6 water molecules. After refinement using first principle molecular dynamics, the resulting cation-water and cation-anion distances are in very good agreement with experiment. The 2 Cl - and the 6 water molecules arrange in a square anti-prism around La 3+ . Exchange of water molecules was also observed in the first-principle simulation, with an intermediate structure comprising 7 water molecules stable for 2.5 ps. Finally, evaluation of dipole moments using maximally localized Wannier functions shows a substantial polarization of the chloride anions and the water molecules in the first solvation shell of trivalent lanthanum. (authors)

  4. A study of quadrupole dynamics: quantification of classical motion chaos, and new features of the coherent states model. Resume of Ph.D thesis

    International Nuclear Information System (INIS)

    Baran, V.

    1995-01-01

    This resume of the Ph.D. thesis has three main parts. In the first part a fourth order quadrupole boson Hamiltonian is semi classically treated through a time-dependent variational principle (TDVP), the variational states being of coherent type for the boson operators b 20 + and 1/√2 (b 22 + + b 2-2 + ). The static ground state is studied as a function of the parameters involved in the model Hamiltonian. Linearizing the classical equations of motion one obtains the RPA approach for the many boson correlations. There are two RPA roots which describe the beta and gamma vibrations, respectively. Several quantization procedures for both small and large amplitude regimes are discussed. The quantized Hamiltonians are compared with some others which were previously obtained by using different methods. A special attention is paid to the quantal states associated to some of the peaks appearing in the Fourier spectrum of the classical action density. Some of the quantal states exhibit a pronounced anharmonic structure. Therefore the procedure may be used for a unified description of small and large amplitude regimes. In the next part the semiclassical foundations of the Coherent State Model are established using the formalism elaborated in the previous section. In the third part the semiclassical treatment through a time-dependent variational principle (TDVP) of the fourth order quadrupole boson Hamiltonian H is continued. In the parameter space of H there are regions, conventionally called as 'nuclear phases', determining specific static properties. Several ground states corresponding to different equilibrium shapes are found as static solutions of classical equations of motion. The non-integrable system may follow a chaotic trajectory. The mechanism of destroying the tori bearing regular orbits and the onset of chaos may depend on nuclear phase. The regular and chaotic motions are analyzed in terms of Poincare sections and Lyapunov largest exponent. Specific features of

  5. Quantum and quasi-classical collisional dynamics of O{sub 2}–Ar at high temperatures

    Energy Technology Data Exchange (ETDEWEB)

    Ulusoy, Inga S. [IHP, Im Technologiepark 25, 15236 Frankfurt (Oder) (Germany); Center for Computational and Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400 (United States); Andrienko, Daniil A.; Boyd, Iain D. [Nonequilibrium Gas and Plasma Dynamics Laboratory, Department of Aerospace Engineering, University of Michigan, Ann Arbor, Michigan 48109-2140 (United States); Hernandez, Rigoberto, E-mail: hernandez@gatech.edu [Center for Computational and Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400 (United States)

    2016-06-21

    A hypersonic vehicle traveling at a high speed disrupts the distribution of internal states in the ambient flow and introduces a nonequilibrium distribution in the post-shock conditions. We investigate the vibrational relaxation in diatom-atom collisions in the range of temperatures between 1000 and 10 000 K by comparing results of extensive fully quantum-mechanical and quasi-classical simulations with available experimental data. The present paper simulates the interaction of molecular oxygen with argon as the first step in developing the aerothermodynamics models based on first principles. We devise a routine to standardize such calculations also for other scattering systems. Our results demonstrate very good agreement of vibrational relaxation time, derived from quantum-mechanical calculations with the experimental measurements conducted in shock tube facilities. At the same time, the quasi-classical simulations fail to accurately predict rates of vibrationally inelastic transitions at temperatures lower than 3000 K. This observation and the computational cost of adopted methods suggest that the next generation of high fidelity thermochemical models should be a combination of quantum and quasi-classical approaches.

  6. Classical dynamics and localization of resonances in the high-energy region of the hydrogen atom in crossed fields.

    Science.gov (United States)

    Schweiner, Frank; Main, Jörg; Cartarius, Holger; Wunner, Günter

    2015-01-01

    When superimposing the potentials of external fields on the Coulomb potential of the hydrogen atom, a saddle point (called the Stark saddle point) appears. For energies slightly above the saddle point energy, one can find classical orbits that are located in the vicinity of this point. We follow those so-called quasi-Penning orbits to high energies and field strengths, observing structural changes and uncovering their bifurcation behavior. By plotting the stability behavior of those orbits against energy and field strength, the appearance of a stability apex is reported. A cusp bifurcation, located in the vicinity of the apex, will be investigated in detail. In this cusp bifurcation, another orbit of similar shape is found. This orbit becomes completely stable in the observed region of positive energy, i.e., in a region of parameter space, where the Kepler-like orbits located around the nucleus are already unstable. By quantum mechanically exact calculations, we prove the existence of signatures in quantum spectra belonging to those orbits. Husimi distributions are used to compare quantum-Poincaré sections with the extension of the classical torus structure around the orbits. Since periodic orbit theory predicts that each classical periodic orbit contributes an oscillating term to photoabsorption spectra, we finally give an estimation for future experiments, which could verify the existence of the stable orbits.

  7. Classical analog for electronic degrees of freedom in nonadiabatic collision processes

    International Nuclear Information System (INIS)

    Meyer, H.; Miller, W.H.

    1979-01-01

    It is shown how a formally exact classical analog can be defined for a finite dimensional (in Hilbert space) quantum mechanical system. This approach is then used to obtain a classical model for the electronic degrees of freedom in a molecular collision system, and the combination of this with the usual classical description of the heavy particle (i.e., nuclear) motion provides a completely classical model for the electronic and heavy particle degrees of freedom. The resulting equations of motion are shown to be equivalent to describing the electronic degrees of freedom by the time-dependent Schroedinger equation, the time dependence arising from the classical motion of the nuclei, the trajectory of which is determined by the quantum mechanical average (i.e., Ehrenfest) force on the nuclei. Quantizing the system via classical S-matrix theory is shown to provide a dynamically consistent description of nonadiabatic collision processes; i.e., different electronic transitions have different heavy particle trajectories and, for example, the total energy of the electronic and heavy particle degrees of freedom is conserved. Application of this classical model for the electronic degrees of freedom (plus classical S-matrix theory) to the two-state model problem shows that the approach provides a good description of the electronic dynamics

  8. Mathematical physics classical mechanics

    CERN Document Server

    Knauf, Andreas

    2018-01-01

    As a limit theory of quantum mechanics, classical dynamics comprises a large variety of phenomena, from computable (integrable) to chaotic (mixing) behavior. This book presents the KAM (Kolmogorov-Arnold-Moser) theory and asymptotic completeness in classical scattering. Including a wealth of fascinating examples in physics, it offers not only an excellent selection of basic topics, but also an introduction to a number of current areas of research in the field of classical mechanics. Thanks to the didactic structure and concise appendices, the presentation is self-contained and requires only knowledge of the basic courses in mathematics. The book addresses the needs of graduate and senior undergraduate students in mathematics and physics, and of researchers interested in approaching classical mechanics from a modern point of view.

  9. Descriptive Analysis of Economic Diversification, Price and Revenue Dynamics in Oil and Energy in the Arab World

    OpenAIRE

    Driouchi, Ahmed; El Alouani, Hajar; Gamar, Alae

    2014-01-01

    Abstract The present paper looks at the descriptive side of the economy of oil and energy in the Arab countries. It addresses the contours of these economies in relation to diversification and trading patterns and shows the limited diversification but high concentration of exports towards oil and gas in part of these countries. The paper addresses also the dynamic processes of gas and oil revenues with their time trends. It also attempts linking revenues to international oil prices before...

  10. A classical approach in simple nuclear fusion reaction 1H2+1H3 using two-dimension granular molecular dynamics model

    International Nuclear Information System (INIS)

    Viridi, S.; Kurniadi, R.; Waris, A.; Perkasa, Y. S.

    2012-01-01

    Molecular dynamics in 2-D accompanied by granular model provides an opportunity to investigate binding between nuclei particles and its properties that arises during collision in a fusion reaction. A fully classical approach is used to observe the influence of initial angle of nucleus orientation to the product yielded by the reaction. As an example, a simplest fusion reaction between 1 H 2 and 1 H 3 is observed. Several products of the fusion reaction have been obtained, even the unreported ones, including temporary 2 He 4 nucleus.

  11. Quantum models of classical systems

    International Nuclear Information System (INIS)

    Hájíček, P

    2015-01-01

    Quantum statistical methods that are commonly used for the derivation of classical thermodynamic properties are extended to classical mechanical properties. The usual assumption that every real motion of a classical mechanical system is represented by a sharp trajectory is not testable and is replaced by a class of fuzzy models, the so-called maximum entropy (ME) packets. The fuzzier are the compared classical and quantum ME packets, the better seems to be the match between their dynamical trajectories. Classical and quantum models of a stiff rod will be constructed to illustrate the resulting unified quantum theory of thermodynamic and mechanical properties. (paper)

  12. Hydrogen atom as a quantum-classical hybrid system

    International Nuclear Information System (INIS)

    Zhan, Fei; Wu, Biao

    2013-01-01

    Hydrogen atom is studied as a quantum-classical hybrid system, where the proton is treated as a classical object while the electron is regarded as a quantum object. We use a well known mean-field approach to describe this hybrid hydrogen atom; the resulting dynamics for the electron and the proton is compared to their full quantum dynamics. The electron dynamics in the hybrid description is found to be only marginally different from its full quantum counterpart. The situation is very different for the proton: in the hybrid description, the proton behaves like a free particle; in the fully quantum description, the wave packet center of the proton orbits around the center of mass. Furthermore, we find that the failure to describe the proton dynamics properly can be regarded as a manifestation of the fact that there is no conservation of momentum in the mean-field hybrid approach. We expect that such a failure is a common feature for all existing approaches for quantum-classical hybrid systems of Born-Oppenheimer type.

  13. Description of the turnover of the dynamical moment of inertia of the superdeformed nuclear state

    International Nuclear Information System (INIS)

    Yuxin Liu; Jiangang Song; Hong-zhou Sun; Jia-jun Wang; En-guang Zhao

    1998-01-01

    We propose in this paper an approach to describe the dynamical moment of inertia of superdeformed nuclear states in the spirit of variable moments of inertia. Both the general changing feature and the turnover of dynamical moments of inertia with rotational frequency are well described in our approach. It indicates that the competition between the angular momentum driving effect and the restraining effect plays a crucial role in determining the dynamical moments of inertia of superdeformed nuclear states. (author)

  14. Classical trajectory methods in molecular collisions

    International Nuclear Information System (INIS)

    Porter, R.N.; Raff, L.M.

    1976-01-01

    The discussion of classical trajectory methods in molecular collisions includes classical dynamics, Hamiltonian mechanics, classical scattering cross sections and rate coefficients, statistical averaging, the selection of initial states, integration of equations of motion, analysis of final states, consecutive collisions, and the prognosis for classical molecular scattering calculations. 61 references

  15. Breakdown of the dissipationless quantum Hall state: Quantised steps and analogies with classical and quantum fluid dynamics

    International Nuclear Information System (INIS)

    Eaves, L.

    2001-01-01

    The breakdown of the integer quantum Hall effect at high currents sometimes occurs a series of regular steps in the dissipative voltage drop bars used to maintain the US Resistance Standard, but have also been reported in other devices. It is proposed that the origin of the steps can be understood in terms of instability in the dissipationless flow at high electron drift velocities. The instability is induced by impurity- or defect- related inter-Landau level scattering processes in local macroscopic regions of the Hall bar. Electron-hole pairs (magneto-excitons) are generated in the quantum Hall fluid in these regions and that the electronic motion can be envisaged as a quantum analogue of the Karman vortex street which forms when a classical fluid flows past an obstacle. (author)

  16. Coupled quantum-classical method for long range charge transfer: relevance of the nuclear motion to the quantum electron dynamics

    International Nuclear Information System (INIS)

    Da Silva, Robson; Hoff, Diego A; Rego, Luis G C

    2015-01-01

    Charge and excitonic-energy transfer phenomena are fundamental for energy conversion in solar cells as well as artificial photosynthesis. Currently, much interest is being paid to light-harvesting and energy transduction processes in supramolecular structures, where nuclear dynamics has a major influence on electronic quantum dynamics. For this reason, the simulation of long range electron transfer in supramolecular structures, under environmental conditions described within an atomistic framework, has been a difficult problem to study. This work describes a coupled quantum mechanics/molecular mechanics method that aims at describing long range charge transfer processes in supramolecular systems, taking into account the atomistic details of large molecular structures, the underlying nuclear motion, and environmental effects. The method is applied to investigate the relevance of electron–nuclei interaction on the mechanisms for photo-induced electron–hole pair separation in dye-sensitized interfaces as well as electronic dynamics in molecular structures. (paper)

  17. The PHMC algorithm for simulations of dynamical fermions; 1, description and properties

    CERN Document Server

    Frezzotti, R

    1999-01-01

    We give a detailed description of the so-called Polynomial Hybrid Monte Carlo (PHMC) algorithm. The effects of the correction factor, which is introduced to render the algorithm exact, are discussed, stressing their relevance for the statistical fluctuations and (almost) zero mode contributions to physical observables. We also investigate rounding-error effects and propose several ways to reduce memory requirements.

  18. Pathways and mechanisms for product release in the engineered haloalkane dehalogenases explored using classical and random acceleration molecular dynamics simulations

    Czech Academy of Sciences Publication Activity Database

    Klvana, M.; Pavlová, M.; Koudeláková, T.; Chaloupková, R.; Dvořák, P.; Prokop, Z.; Stsiapanava, A.; Kutý, Michal; Kutá-Smatanová, Ivana; Dohnálek, Jan; Kulhánek, P.; Damborský, J.

    2009-01-01

    Roč. 392, č. 5 (2009), s. 1339-1356 ISSN 0022-2836 R&D Projects: GA MŠk(CZ) LC06010 Institutional research plan: CEZ:AV0Z40500505; CEZ:AV0Z60870520 Keywords : haloalkane dehalogenase * product release * random acceleration molecular dynamics Subject RIV: CD - Macromolecular Chemistry Impact factor: 3.871, year: 2009

  19. Self-consistent description of local density dynamics in simple liquids. The case of molten lithium.

    Science.gov (United States)

    Mokshin, A V; Galimzyanov, B N

    2018-02-28

    The dynamic structure factor is the quantity, which can be measured by means of Brillouin light-scattering as well as by means of inelastic scattering of neutrons and x-rays. The spectral (or frequency) moments of the dynamic structure factor define directly the sum rules of the scattering law. The theoretical scheme formulated in this study allows one to describe the dynamics of local density fluctuations in simple liquids and to obtain the expression of the dynamic structure factor in terms of the spectral moments. The theory satisfies all the sum rules, and the obtained expression for the dynamic structure factor yields correct extrapolations into the hydrodynamic limit as well as into the free-particle dynamics limit. We discuss correspondence of this theory with the generalized hydrodynamics and with the viscoelastic models, which are commonly used to analyze the data of inelastic neutron and x-ray scattering in liquids. In particular, we reveal that the postulated condition of the viscoelastic model for the memory function can be directly obtained within the presented theory. The dynamic structure factor of liquid lithium is computed on the basis of the presented theory, and various features of the scattering spectra are evaluated. It is found that the theoretical results are in agreement with inelastic x-ray scattering data.

  20. Self-consistent description of local density dynamics in simple liquids. The case of molten lithium

    Science.gov (United States)

    Mokshin, A. V.; Galimzyanov, B. N.

    2018-02-01

    The dynamic structure factor is the quantity, which can be measured by means of Brillouin light-scattering as well as by means of inelastic scattering of neutrons and x-rays. The spectral (or frequency) moments of the dynamic structure factor define directly the sum rules of the scattering law. The theoretical scheme formulated in this study allows one to describe the dynamics of local density fluctuations in simple liquids and to obtain the expression of the dynamic structure factor in terms of the spectral moments. The theory satisfies all the sum rules, and the obtained expression for the dynamic structure factor yields correct extrapolations into the hydrodynamic limit as well as into the free-particle dynamics limit. We discuss correspondence of this theory with the generalized hydrodynamics and with the viscoelastic models, which are commonly used to analyze the data of inelastic neutron and x-ray scattering in liquids. In particular, we reveal that the postulated condition of the viscoelastic model for the memory function can be directly obtained within the presented theory. The dynamic structure factor of liquid lithium is computed on the basis of the presented theory, and various features of the scattering spectra are evaluated. It is found that the theoretical results are in agreement with inelastic x-ray scattering data.

  1. Dynamic sensory description of Rioja Alavesa red wines made by different winemaking practices by using Temporal Dominance of Sensations.

    Science.gov (United States)

    Etaio, Iñaki; Meillon, Sophie; Pérez-Elortondo, Francisco J; Schlich, Pascal

    2016-08-01

    Although sensory description of wines in scientific literature is very large, there is an evident lack of studies describing wines from a dynamic approach. The objective of this study was to describe the evolution of the sensations perceived in red wines from Rioja Alavesa by using Temporal Dominance of Sensations (TDS) and also to compare wines made with the two winemaking procedures used in Rioja Alavesa: carbonic maceration (CM) and destemming (DS). Ten sensory attributes were evaluated in eight wines (four CM and four DS wines) in triplicate by a panel of 16 trained assessors. Red/black berry and woody aromas were dominant firstly, whereas heat, astringent, bitter and pungent sensations were dominant later. CM wines showed higher dominance for woody, spicy, pungent and acid sensations and lower dominance for red/black berry aroma and astringency than DS wines. This study is the first to describe Rioja wines from a dynamic approach and it also provides information about the dynamic sensory differences between wines made by CM or by DS. In this sense, this work shows the usefulness of TDS to describe and differentiate wines and to provide additional information to the conventional static descriptive analysis. © 2015 Society of Chemical Industry. © 2015 Society of Chemical Industry.

  2. Real-Space Application of the Mean-Field Description of Spin-Glass Dynamics

    International Nuclear Information System (INIS)

    Barrat, Alain; Berthier, Ludovic

    2001-01-01

    The out of equilibrium dynamics of finite dimensional spin glasses is considered from a point of view going beyond the standard 'mean-field theory' versus 'droplet picture' debate of the past decades. The main predictions of both theories concerning the spin-glass dynamics are discussed. It is shown, in particular, that predictions originating from mean-field ideas concerning the violations of the fluctuation-dissipation theorem apply quantitatively, provided one properly takes into account the role of a spin-glass coherence length, which plays a central role in the droplet picture. Dynamics in a uniform magnetic field is also briefly discussed

  3. Scattering of a proton with the Li{sub 4} cluster: Non-adiabatic molecular dynamics description based on time-dependent density-functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Castro, A., E-mail: acastro@bifi.es [Institute for Biocomputation and Physics of Complex Systems (BIFI) and Zaragoza Scientific Center for Advanced Modelling (ZCAM), University of Zaragoza, 50018 Zaragoza (Spain); Isla, M. [Departamento de Fisica Teorica, Atomica y Optica, Universidad de Valladolid, 47005 Valladolid (Spain); Martinez, Jose I. [Departamento de Fisica Teorica de la Materia Condensada, Universidad Autonoma de Madrid, ES-28049 Madrid (Spain); Alonso, J.A. [Departamento de Fisica Teorica, Atomica y Optica, Universidad de Valladolid, 47005 Valladolid (Spain)

    2012-05-03

    Graphical abstract: Two trajectories for the collision of a proton with the Lithium tetramer. On the left, the proton is scattered away, and a Li{sub 2} molecule plus two isolated Lithium atoms result. On the right, the proton is captured and a LiH molecule is created. Highlights: Black-Right-Pointing-Pointer Scattering of a proton with Lithium clusters described from first principles. Black-Right-Pointing-Pointer Description based on non-adiabatic molecular dynamics. Black-Right-Pointing-Pointer The electronic structure is described with time-dependent density-functional theory. Black-Right-Pointing-Pointer The method allows to discern reaction channels depending on initial parameters. - Abstract: We have employed non-adiabatic molecular dynamics based on time-dependent density-functional theory to characterize the scattering behavior of a proton with the Li{sub 4} cluster. This technique assumes a classical approximation for the nuclei, effectively coupled to the quantum electronic system. This time-dependent theoretical framework accounts, by construction, for possible charge transfer and ionization processes, as well as electronic excitations, which may play a role in the non-adiabatic regime. We have varied the incidence angles in order to analyze the possible reaction patterns. The initial proton kinetic energy of 10 eV is sufficiently high to induce non-adiabatic effects. For all the incidence angles considered the proton is scattered away, except in one interesting case in which one of the Lithium atoms captures it, forming a LiH molecule. This theoretical formalism proves to be a powerful, effective and predictive tool for the analysis of non-adiabatic processes at the nanoscale.

  4. 'Leonard pairs' in classical mechanics

    International Nuclear Information System (INIS)

    Zhedanov, Alexei; Korovnichenko, Alyona

    2002-01-01

    Leonard pairs (LP) are matrices with the property of mutual tri-diagonality. We introduce and study a classical analogue of LP. We show that corresponding classical 'Leonard' dynamical variables satisfy non-linear relations of the AW-type with respect to Poisson brackets. (author)

  5. Microscopic description of dissipative dynamics of a level-crossing transition

    Energy Technology Data Exchange (ETDEWEB)

    Scala, M.; Militello, B.; Messina, A. [Dipartimento di Fisica dell' Universita di Palermo, Via Archirafi 36, I-90123 Palermo (Italy); Vitanov, N. V. [Department of Physics, Sofia University, 5 James Bourchier Boulevard, BG-1164 Sofia (Bulgaria)

    2011-08-15

    We analyze the effect of a dissipative bosonic environment on the Landau-Zener-Stueckelberg-Majorana (LZSM) level crossing model by using a microscopic approach to derive the relevant master equation. For an environment at zero temperature and weak dissipation, our microscopic approach confirms the independence of the survival probability on the decay rate that has been predicted earlier by the simple phenomenological LZSM model. For strong decay the microscopic approach predicts a notable increase of the survival probability, which signals dynamical decoupling of the initial state. Unlike the phenomenological model, our approach makes it possible to study the dependence of the system dynamics on the temperature of the environment. In the limit of very high temperature we find that the dynamics is characterized by a very strong dynamical decoupling of the initial state--the temperature-induced quantum Zeno effect.

  6. A nucleon description based on confinement and a dynamic generation of the quark masses

    International Nuclear Information System (INIS)

    Caillon, J.C.

    2010-01-01

    We have considered the nucleon as an MIT bag, but instead of a perturbative vacuum, we use a QCD vacuum modified as compared to the outside space and hence a modified quark-condensate. Quarks acquire their constituent-masses through their interactions with this modified QCD vacuum in a framework of an NJL model. The value of the quark condensate modified in the nucleon is then determined self-consistently by the equilibrium condition for the bag: the outward pressure due to both the motion of three quarks and the modified vacuum in the nucleon must be counterbalanced by the inward pressure of the vacuum outside the bag. We are able to pass continuously from a nucleon description in a pure MIT bag model to a description using constituent quark masses determined in an NJL model.

  7. Friction in Carborane-Based Molecular Rotors Driven by Gas Flow or Electric Field: Classical Molecular Dynamics

    Czech Academy of Sciences Publication Activity Database

    Prokop, Alexandr; Vacek, Jaroslav; Michl, Josef

    2012-01-01

    Roč. 6, č. 3 (2012), s. 1901-1914 ISSN 1936-0851 R&D Projects: GA ČR GA203/09/1802; GA MŠk ME09020 Institutional research plan: CEZ:AV0Z40550506 Keywords : molecular rotors * molecular dynamics * potential energy barriers * friction * intramolecular vibrational redistribution Subject RIV: CC - Organic Chemistry Impact factor: 12.062, year: 2012

  8. Dynamical description of the fission process using the TD-BCS theory

    Energy Technology Data Exchange (ETDEWEB)

    Scamps, Guillaume, E-mail: scamps@nucl.phys.tohoku.ac.jp [Department of Physics, Tohoku University, Sendai 980-8578 (Japan); Simenel, Cédric [Department of Nuclear Physics, Research School of Physics and Engineering Australian National University, Canberra, Australian Capital Territory 2601 (Australia); Lacroix, Denis [Institut de Physique Nucléaire, IN2P3-CNRS, Université Paris-Sud, F-91406 Orsay Cedex (France)

    2015-10-15

    The description of fission remains a challenge for nuclear microscopic theories. The time-dependent Hartree-Fock approach with BCS pairing is applied to study the last stage of the fission process. A good agreement is found for the one-body observables: the total kinetic energy and the average mass asymmetry. The non-physical dependence of two-body observables with the initial shape is discussed.

  9. A unified thermostat scheme for efficient configurational sampling for classical/quantum canonical ensembles via molecular dynamics

    Science.gov (United States)

    Zhang, Zhijun; Liu, Xinzijian; Chen, Zifei; Zheng, Haifeng; Yan, Kangyu; Liu, Jian

    2017-07-01

    We show a unified second-order scheme for constructing simple, robust, and accurate algorithms for typical thermostats for configurational sampling for the canonical ensemble. When Langevin dynamics is used, the scheme leads to the BAOAB algorithm that has been recently investigated. We show that the scheme is also useful for other types of thermostats, such as the Andersen thermostat and Nosé-Hoover chain, regardless of whether the thermostat is deterministic or stochastic. In addition to analytical analysis, two 1-dimensional models and three typical real molecular systems that range from the gas phase, clusters, to the condensed phase are used in numerical examples for demonstration. Accuracy may be increased by an order of magnitude for estimating coordinate-dependent properties in molecular dynamics (when the same time interval is used), irrespective of which type of thermostat is applied. The scheme is especially useful for path integral molecular dynamics because it consistently improves the efficiency for evaluating all thermodynamic properties for any type of thermostat.

  10. Classic experiments

    CERN Multimedia

    CERN. Geneva; Franklin, M

    2001-01-01

    These will be a set of lectures on classic particle physics experiments, with emphasis on how the emasurements are made. I will discuss experiments made to measure the electric charge distribution of particles, to measure the symmetries of the weak decays, to measure the magnetic moment of the muon. As well as experiments performed which discovered new particles or resonances, like the tAU2and the J/Psi. The coverage will be general and should be understandable to someone knowing little particle physics.

  11. Molecular Studies of Complex Soil Organic Matter Interactions with Metal Ions and Mineral Surfaces using Classical Molecular Dynamics and Quantum Chemistry Methods

    Science.gov (United States)

    Andersen, A.; Govind, N.; Laskin, A.

    2017-12-01

    Mineral surfaces have been implicated as potential protectors of soil organic matter (SOM) against decomposition and ultimate mineralization to small molecules which can provide nutrients for plants and soil microbes and can also contribute to the Earth's elemental cycles. SOM is a complex mixture of organic molecules of biological origin at varying degrees of decomposition and can, itself, self-assemble in such a way as to expose some biomolecule types to biotic and abiotic attack while protecting other biomolecule types. The organization of SOM and SOM with mineral surfaces and solvated metal ions is driven by an interplay of van der Waals and electrostatic interactions leading to partitioning of hydrophilic (e.g. sugars) and hydrophobic (e.g., lipids) SOM components that can be bridged with amphiphilic molecules (e.g., proteins). Classical molecular dynamics simulations can shed light on assemblies of organic molecules alone or complexation with mineral surfaces. The role of chemical reactions is also an important consideration in potential chemical changes of the organic species such as oxidation/reduction, degradation, chemisorption to mineral surfaces, and complexation with solvated metal ions to form organometallic systems. For the study of chemical reactivity, quantum chemistry methods can be employed and combined with structural insight provided by classical MD simulations. Moreover, quantum chemistry can also simulate spectroscopic signatures based on chemical structure and is a valuable tool in interpreting spectra from, notably, x-ray absorption spectroscopy (XAS). In this presentation, we will discuss our classical MD and quantum chemistry findings on a model SOM system interacting with mineral surfaces and solvated metal ions.

  12. Molecular Dynamics Simulations and Classical Multidimensional Scaling Unveil New Metastable States in the Conformational Landscape of CDK2.

    Directory of Open Access Journals (Sweden)

    Pasquale Pisani

    Full Text Available Protein kinases are key regulatory nodes in cellular networks and their function has been shown to be intimately coupled with their structural flexibility. However, understanding the key structural mechanisms of large conformational transitions remains a difficult task. CDK2 is a crucial regulator of cell cycle. Its activity is finely tuned by Cyclin E/A and the catalytic segment phosphorylation, whereas its deregulation occurs in many types of cancer. ATP competitive inhibitors have failed to be approved for clinical use due to toxicity issues raised by a lack of selectivity. However, in the last few years type III allosteric inhibitors have emerged as an alternative strategy to selectively modulate CDK2 activity. In this study we have investigated the conformational variability of CDK2. A low dimensional conformational landscape of CDK2 was modeled using classical multidimensional scaling on a set of 255 crystal structures. Microsecond-scale plain and accelerated MD simulations were used to populate this landscape by using an out-of-sample extension of multidimensional scaling. CDK2 was simulated in the apo-form and in complex with the allosteric inhibitor 8-anilino-1-napthalenesulfonic acid (ANS. The apo-CDK2 landscape analysis showed a conformational equilibrium between an Src-like inactive conformation and an active-like form. These two states are separated by different metastable states that share hybrid structural features with both forms of the kinase. In contrast, the CDK2/ANS complex landscape is compatible with a conformational selection picture where the binding of ANS in proximity of the αC helix causes a population shift toward the inactive conformation. Interestingly, the new metastable states could enlarge the pool of candidate structures for the development of selective allosteric CDK2 inhibitors. The method here presented should not be limited to the CDK2 case but could be used to systematically unmask similar mechanisms

  13. Paranoid personality disorder: a synthesis of developmental, dynamic, and descriptive features.

    Science.gov (United States)

    Akhtar, S

    1990-01-01

    Suspiciousness, feeling persecuted, and grandiosity constitute the classical triad associated with paranoid personality. However, a more important feature appears to be the discrepancy between the outer persona and the inner world of such individuals. The split is pervasive and involves self-concept, object-relations, affects, morality, sexuality, and cognitive style. Outwardly, paranoid individuals are demanding, arrogant, mistrustful, driven, unromantic, moralistic, and acutely vigilant towards the external environment. Internally, however, they are frightened, timid, self-doubting, gullible, inconsiderate, vulnerable to erotomania, and cognitively unable to grasp the totality of actual events. This way of conceptualizing the paranoid symptomatology is superior to ordinary check-list methods since it (1) links the phenomenological and psychostructural aspects of the condition, (2) helps in a more meaningful differential diagnosis of paranoid from other personality disorders, and most importantly, (3) hints at areas that require exploration in the psychotherapeutic management or psychoanalysis of such individuals.

  14. Qubit-qubit entanglement dynamics control via external classical pumping and Kerr nonlinearity mediated by a single detuned cavity field powered by two-photon processes

    Science.gov (United States)

    Ateto, M. S.

    2017-11-01

    The nonlinear time-dependent two-photon Hamiltonian of a couple of classically pumped independent qubits is analytically solved, and the corresponding time evolution unitary operator, in an exact form, is derived. Using the concurrence, entanglement dynamics between the qubits under the influence of a wide range of effective parameters are examined and, in detail, analyzed. Observations analysis is documented with aid of the field phase-space distribution Wigner function. A couple of initial qubit states is considered, namely similar excited states and a Bell-like pure state. It is demonstrated that an initial Bell-like pure state is as well typical initial qubits setting for robust, regular and a high degree of entanglement. Moreover, it is established that high-constant Kerr media represent an effective tool for generating periodical entanglement at fixed time cycles of maxima reach unity forever when qubits are initially in a Bell-like pure state. Further, it is showed that the medium strength of the classical pumping stimulates efficiently qubits entanglement, specially, when the interaction occurs off resonantly. However, the high-intensity pumping thermalizes the coherent distribution of photons, thus, the least photons number is used and, hence, the least minimum degree of qubits entanglement could be created. Furthermore, when the cavity field and external pumping are detuned, the external pumping acts like an auxiliary effective frequency for the cavity, as a result, the field Gaussian distribution acquires linear chirps, and consequently, more entanglement revivals appear in the same cycle during timescale.

  15. Spectral shapes of Ar-broadened HCl lines in the fundamental band by classical molecular dynamics simulations and comparison with experiments

    Energy Technology Data Exchange (ETDEWEB)

    Tran, H., E-mail: ha.tran@lisa.u-pec.fr [Laboratoire Interuniversitaire des Systèmes Atmosphériques, UMR CNRS 7583, Université Paris Est Créteil, Université Paris Diderot, Institut Pierre-Simon Laplace, 94010 Créteil Cedex (France); Domenech, J.-L. [Instituto de Estructura de la Materia, Consejo Superior de Investigaciones Cientificas, (IEM-CSIC), Serrano 123, 28006 Madrid (Spain)

    2014-08-14

    Spectral shapes of isolated lines of HCl perturbed by Ar are investigated for the first time using classical molecular dynamics simulations (CMDS). Using reliable intermolecular potentials taken from the literature, these CMDS provide the time evolution of the auto-correlation function of the dipole moment, whose Fourier-Laplace transform leads to the absorption spectrum. In order to test these calculations, room temperature spectra of various lines in the fundamental band of HCl diluted in Ar are measured, in a large pressure range, with a difference-frequency laser spectrometer. Comparisons between measured and calculated spectra show that the CMDS are able to predict the large Dicke narrowing effect on the shape of HCl lines and to satisfactorily reproduce the shapes of HCl spectra at different pressures and for various rotational quantum numbers.

  16. Unveiling the Interplay Between Diffusing CO2 and Ethanol Molecules in Champagne Wines by Classical Molecular Dynamics and (13)C NMR Spectroscopy.

    Science.gov (United States)

    Bonhommeau, David A; Perret, Alexandre; Nuzillard, Jean-Marc; Cilindre, Clara; Cours, Thibaud; Alijah, Alexander; Liger-Belair, Gérard

    2014-12-18

    The diffusion coefficients of carbon dioxide (CO2) and ethanol (EtOH) in carbonated hydroalcoholic solutions and Champagne wines are evaluated as a function of temperature by classical molecular dynamics (MD) simulations and (13)C NMR spectroscopy measurements. The excellent agreement between theoretical and experimental diffusion coefficients suggest that ethanol is the main molecule, apart from water, responsible for the value of the CO2 diffusion coefficients in typical Champagne wines, a result that could likely be extended to most sparkling wines with alike ethanol concentrations. CO2 and EtOH hydrodynamical radii deduced from viscometry measurements by applying the Stokes-Einstein relationship are found to be mostly constant and in close agreement with MD predictions. The reliability of our approach should be of interest to physical chemists aiming to model transport phenomena in supersaturated aqueous solutions or water/alcohol mixtures.

  17. Novel developments in linear modal description of piping system dynamic behavior

    International Nuclear Information System (INIS)

    Revesz, Z.

    1989-01-01

    Novel developments in dynamic analysis of piping systems are described. The ASME BPV Codes, 1986 describes methods that are considered as adequate to analyze piping systems under dynamic loading, and also states that the method described in the codes are not the only acceptable ones. With straightforward application of the principles and methods laid down in the code novel numerical techniques can be developed. These techniques allow to obtain correct, conservative estimates of the piping system response and to reduce the computed stresses the same time. Beyond that, the particular algorithm which is presented is also suitable to analyze systems which include non-linear (viscous) damping elements

  18. Ab initio molecular dynamics approach to a quantitative description of ion pairing in water

    Czech Academy of Sciences Publication Activity Database

    Pluhařová, Eva; Maršálek, Ondřej; Schmidt, B.; Jungwirth, Pavel

    2013-01-01

    Roč. 4, č. 23 (2013), s. 4177-4181 ISSN 1948-7185 R&D Projects: GA ČR GBP208/12/G016 Institutional support: RVO:61388963 Keywords : ion pairing * charge transfer * water * ab initio molecular dynamics Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 6.687, year: 2013

  19. Dynamics of Gauge Fields at High Temperature

    NARCIS (Netherlands)

    Nauta, B.J.

    2000-01-01

    An effective description of dynamical Bose fields is provided by the classical (high-temperature) limit of thermal field theory. The main subject of this thesis is to improve the ensuing classical field theory, that is, to include the dominant quantum corrections and to add counter terms for the

  20. Classical tachyons

    International Nuclear Information System (INIS)

    Recami, E.

    1984-01-01

    A review of tachyons, with particular attention to their classical theory, is presented. The extension of Special Relativity to tachyons in two dimensional is first presented, an elegant model-theory which allows a better understanding also of ordinary physics. Then, the results are extended to the four-dimensional case (particular on tachyon mechanics) that can be derived without assuming the existence of Super-luminal reference-frames. Localizability and the unexpected apparent shape of tachyonic objects are discussed, and it is shown (on the basis of tachyon kinematics) how to solve the common causal paradoxes. In connection with General Relativity, particularly the problem of the apparent superluminal expansions in astrophysics is reviewed. The problem (still open) of the extension of relativitic theories to tachyons in four dimensions is tackled, and the electromagnetic theory of tachyons, a topic that can be relevant also for the experimental side, is reviewed. (Author) [pt

  1. Towards a unified description of the hydrogen bond network of liquid water: A dynamics based approach

    International Nuclear Information System (INIS)

    Ozkanlar, Abdullah; Zhou, Tiecheng; Clark, Aurora E.

    2014-01-01

    The definition of a hydrogen bond (H-bond) is intimately related to the topological and dynamic properties of the hydrogen bond network within liquid water. The development of a universal H-bond definition for water is an active area of research as it would remove many ambiguities in the network properties that derive from the fixed definition employed to assign whether a water dimer is hydrogen bonded. This work investigates the impact that an electronic-structure based definition, an energetic, and a geometric definition of the H-bond has upon both topological and dynamic network behavior of simulated water. In each definition, the use of a cutoff (either geometric or energetic) to assign the presence of a H-bond leads to the formation of transiently bonded or broken dimers, which have been quantified within the simulation data. The relative concentration of transient species, and their duration, results in two of the three definitions sharing similarities in either topological or dynamic features (H-bond distribution, H-bond lifetime, etc.), however no two definitions exhibit similar behavior for both classes of network properties. In fact, two networks with similar local network topology (as indicated by similar average H-bonds) can have dramatically different global network topology (as indicated by the defect state distributions) and altered H-bond lifetimes. A dynamics based correction scheme is then used to remove artificially transient H-bonds and to repair artificially broken bonds within the network such that the corrected network exhibits the same structural and dynamic properties for two H-bond definitions (the properties of the third definition being significantly improved). The algorithm described represents a significant step forward in the development of a unified hydrogen bond network whose properties are independent of the original hydrogen bond definition that is employed

  2. Dynamics of a trapped two-level and three-level atom interacting with classical electromagnetic field

    International Nuclear Information System (INIS)

    Ray, Aditi

    2004-01-01

    The dynamics of a two-level atom driven by a single laser beam and three-level atom (Lambda configuration) irradiated by two laser beams are studied taking into account of the quantized center-of-mass motion of the atom. It is shown that the trapped atom system under appropriate resonance condition exhibits the large time-scale revivals when the index of the vibrational sideband responsible for the atomic electronic transition is greater than unity. The revival times are shown to be dependent on the initial number of vibrational excitations and the magnitude of the Lamb-Dicke parameter. The sub-Poissonian statistics in vibrational quantum number is observed at certain time intervals. The minimum time of interaction for which the squeezed states of motional quadrature are generated is found to be decreasing with the increase in the Lamb-Dicke parameter

  3. Bridging molecular and continuous descriptions: the case of dynamics in clays

    Directory of Open Access Journals (Sweden)

    Jean-François Dufrêche

    2010-03-01

    Full Text Available The theory of transport in porous media such as clays depends on the level of description. On the macroscopic scale,hydrodynamics equations are used. These continuous descriptions are convenient to model the fluid motion in a confined system. Nevertheless, they are valid only if the pores of the material are much larger than the molecular size of the components of the system. Another approach consists in using molecular descriptions. These two methods which correspond to different levels of description are complementary. The link between them can be clarified by using a coarse-graining procedure where the microscopic laws are averaged over fast variables to get the long time macroscopic laws. We present such an approach in the case of clays. Firstly, we detail the various levels of description and the relations among them, by emphasizing the validity domain of the hydrodynamic equations. Secondly, we focus on the case of dehydrated clays where hydrodynamics is not relevant. We show that it is possible to derive a simple model for the motion of the cesium ion based on the difference on time scale between the solvent and the solute particles.A teoria de transporte em meios porosos tais como argilasdepende do nível de descrição. Na escala macroscópica, equações da hidrodinâmica são utilizadas. Tais descrições a níveldo contínuo são convenientes para tratar o movimento do fluido em sistemas confinados. No entanto, tais equações são válidas se os poros do material são muito maiores do que as moléculas das componentes do sistema. Uma outra abordagem consiste em usar descrições moleculares. Esses dois métodos que correspondem a diferentes níveis de descriçãosão complementares. A ligação entre eles pode ser elucidada usando um procedimento de mudança de escala onde são tomadas médias das leis microscópicas sobre as variáveis rápidas para se obter as leis macroscópicas para tempos longos. Apresentamos esta abordagem no

  4. Comparative Analysis of Dynamic Cell Viability, Migration and Invasion Assessments by Novel Real-Time Technology and Classic Endpoint Assays

    Science.gov (United States)

    Limame, Ridha; Wouters, An; Pauwels, Bea; Fransen, Erik; Peeters, Marc; Lardon, Filip; De Wever, Olivier; Pauwels, Patrick

    2012-01-01

    Background Cell viability and motility comprise ubiquitous mechanisms involved in a variety of (patho)biological processes including cancer. We report a technical comparative analysis of the novel impedance-based xCELLigence Real-Time Cell Analysis detection platform, with conventional label-based endpoint methods, hereby indicating performance characteristics and correlating dynamic observations of cell proliferation, cytotoxicity, migration and invasion on cancer cells in highly standardized experimental conditions. Methodology/Principal Findings Dynamic high-resolution assessments of proliferation, cytotoxicity and migration were performed using xCELLigence technology on the MDA-MB-231 (breast cancer) and A549 (lung cancer) cell lines. Proliferation kinetics were compared with the Sulforhodamine B (SRB) assay in a series of four cell concentrations, yielding fair to good correlations (Spearman's Rho 0.688 to 0.964). Cytotoxic action by paclitaxel (0–100 nM) correlated well with SRB (Rho>0.95) with similar IC50 values. Reference cell migration experiments were performed using Transwell plates and correlated by pixel area calculation of crystal violet-stained membranes (Rho 0.90) and optical density (OD) measurement of extracted dye (Rho>0.95). Invasion was observed on MDA-MB-231 cells alone using Matrigel-coated Transwells as standard reference method and correlated by OD reading for two Matrigel densities (Rho>0.95). Variance component analysis revealed increased variances associated with impedance-based detection of migration and invasion, potentially caused by the sensitive nature of this method. Conclusions/Significance The xCELLigence RTCA technology provides an accurate platform for non-invasive detection of cell viability and motility. The strong correlations with conventional methods imply a similar observation of cell behavior and interchangeability with other systems, illustrated by the highly correlating kinetic invasion profiles on different

  5. Comparative analysis of dynamic cell viability, migration and invasion assessments by novel real-time technology and classic endpoint assays.

    Directory of Open Access Journals (Sweden)

    Ridha Limame

    Full Text Available BACKGROUND: Cell viability and motility comprise ubiquitous mechanisms involved in a variety of (pathobiological processes including cancer. We report a technical comparative analysis of the novel impedance-based xCELLigence Real-Time Cell Analysis detection platform, with conventional label-based endpoint methods, hereby indicating performance characteristics and correlating dynamic observations of cell proliferation, cytotoxicity, migration and invasion on cancer cells in highly standardized experimental conditions. METHODOLOGY/PRINCIPAL FINDINGS: Dynamic high-resolution assessments of proliferation, cytotoxicity and migration were performed using xCELLigence technology on the MDA-MB-231 (breast cancer and A549 (lung cancer cell lines. Proliferation kinetics were compared with the Sulforhodamine B (SRB assay in a series of four cell concentrations, yielding fair to good correlations (Spearman's Rho 0.688 to 0.964. Cytotoxic action by paclitaxel (0-100 nM correlated well with SRB (Rho>0.95 with similar IC(50 values. Reference cell migration experiments were performed using Transwell plates and correlated by pixel area calculation of crystal violet-stained membranes (Rho 0.90 and optical density (OD measurement of extracted dye (Rho>0.95. Invasion was observed on MDA-MB-231 cells alone using Matrigel-coated Transwells as standard reference method and correlated by OD reading for two Matrigel densities (Rho>0.95. Variance component analysis revealed increased variances associated with impedance-based detection of migration and invasion, potentially caused by the sensitive nature of this method. CONCLUSIONS/SIGNIFICANCE: The xCELLigence RTCA technology provides an accurate platform for non-invasive detection of cell viability and motility. The strong correlations with conventional methods imply a similar observation of cell behavior and interchangeability with other systems, illustrated by the highly correlating kinetic invasion profiles on

  6. Experimental observation of dynamic ductile damage development under various triaxiality conditions - description of the principle

    Directory of Open Access Journals (Sweden)

    Pillon L.

    2012-08-01

    Full Text Available The Gurson model has been extended by Perrin to describe damage evolution in ductile viscoplastic materials. The so-called Gurson-Perrin model allows representing damage development with respect to strain-rate conditions. In order to fill a lack in current experimental procedures, we propose an experimental project able to test and validate the Gurson-Perrin model under various dynamic conditions and for different stress triaxiality levels.

  7. Technical Note: Description and assessment of a nudged version of the new dynamics Unified Model

    Directory of Open Access Journals (Sweden)

    O. Morgenstern

    2008-03-01

    Full Text Available We present a "nudged" version of the Met Office general circulation model, the Unified Model. We constrain this global climate model using ERA-40 re-analysis data with the aim of reproducing the observed "weather" over a year from September 1999. Quantitative assessments are made of its performance, focusing on dynamical aspects of nudging and demonstrating that the "weather" is well simulated.

  8. Molecular dynamics test of the Brownian description of Na+ motion in water

    International Nuclear Information System (INIS)

    Wilson, M.A.; Pohorille, A.; Pratt, L.R.

    1985-01-01

    The autocorrelation function of the velocity of an infinitely dilute Na + ion in aqueous solution, and the autocorrelation function of the force exerted on a stationary Na + under the same conditions are evaluated by molecular dynamics calculations. The results are used to test the accuracy of Brownian motion assumptions which are basic to hydrodynamic models of ion dynamics in solution. The self-diffusion coefficient of the Na + ion predicted by Brownian motion theory is (0.65 +- 0.1) x 10 -5 cm 2 /s. This value is about 60% greater than the one obtained for the proper dynamics of the finite mass ion, (0.4 +- 0.1) x 10 -5 cm 2 /s. The numerically correct velocity autocorrelation function is nonexponential, and the autocorrelation of the force on the stationary ion does not decay faster than the ion velocity autocorrelation function. Motivated by previous hydrodynamic modeling of friction kernels, we examine the approximation in which the memory function for the velocity autocorrelation function is identified with the autocorrelation function of the force on the stationary ion. The overall agreement between this approximation for the velocity autocorrelation function and the numerically correct answer is quite good

  9. Stochastic final-state dynamics of widening entanglement-a possible description of quantum measurement

    International Nuclear Information System (INIS)

    Eriksson, Karl-Erik

    2009-01-01

    The measurement process of quantum mechanics is analysed in the scattering theory of quantum field theory. A matrix of bilinear forms of the scattering amplitudes (the R-matrix) is used as the basic descriptive tool. The measurement process is viewed as a final-state interaction described through a series of linear stochastic mappings of the R-matrix, not changing the observable to be measured. The unknown details of the measurement apparatus enter through the stochasticity of the mappings. Although linear in terms of the R-matrix, the mappings are nonlinear in the density matrix, which is obtainable from the R-matrix through normalization. The eigenstates of the observable are the attractors of the mapping process. This result, known from previous generalizations of quantum mechanics, is obtained here within linear quantum mechanics. The conclusion is that the measurement process can be understood within relativistic quantum field theory itself without any generalization or metatheory.

  10. Effect of annealing on structural changes and oxygen diffusion in amorphous HfO2 using classical molecular dynamics

    Science.gov (United States)

    Shen, Wenqing; Kumari, Niru; Gibson, Gary; Jeon, Yoocharn; Henze, Dick; Silverthorn, Sarah; Bash, Cullen; Kumar, Satish

    2018-02-01

    Non-volatile memory is a promising alternative to present memory technologies. Oxygen vacancy diffusion has been widely accepted as one of the reasons for the resistive switching mechanism of transition-metal-oxide based resistive random access memory. In this study, molecular dynamics simulation is applied to investigate the diffusion coefficient and activation energy of oxygen in amorphous hafnia. Two sets of empirical potential, Charge-Optimized Many-Body (COMB) and Morse-BKS (MBKS), were considered to investigate the structural and diffusion properties at different temperatures. COMB predicts the activation energy of 0.53 eV for the temperature range of 1000-2000 K, while MBKS predicts 2.2 eV at high temperature (1600-2000 K) and 0.36 eV at low temperature (1000-1600 K). Structural changes and appearance of nano-crystalline phases with increasing temperature might affect the activation energy of oxygen diffusion predicted by MBKS, which is evident from the change in coordination number distribution and radial distribution function. None of the potentials make predictions that are fully consistent with density functional theory simulations of both the structure and diffusion properties of HfO2. This suggests the necessity of developing a better multi-body potential that considers charge exchange.

  11. Modeling of amorphous SiCxO6/5 by classical molecular dynamics and first principles calculations

    Science.gov (United States)

    Liao, Ningbo; Zhang, Miao; Zhou, Hongming; Xue, Wei

    2017-02-01

    Polymer-derived silicon oxycarbide (SiCO) presents excellent performance for high temperature and lithium-ion battery applications. Current experiments have provided some information on nano-structure of SiCO, while it is very challenging for experiments to take further insight into the molecular structure and its relationship with properties of materials. In this work, molecular dynamics (MD) based on empirical potential and first principle calculation were combined to investigate amorphous SiCxO6/5 ceramics. The amorphous structures of SiCO containing silicon-centered mix bond tetrahedrons and free carbon were successfully reproduced. The calculated radial distribution, angular distribution and Young’s modulus were validated by current experimental data, and more details on molecular structure were discussed. The change in the slope of Young’s modulus is related to the glass transition temperature of the material. The proposed modeling approach can be used to predict the properties of SiCO with different compositions.

  12. Interaction of Classical Platinum Agents with the Monomeric and Dimeric Atox1 Proteins: A Molecular Dynamics Simulation Study

    Directory of Open Access Journals (Sweden)

    Xiaolei Wang

    2013-12-01

    Full Text Available We carried out molecular dynamics simulations and free energy calculations for a series of binary and ternary models of the cisplatin, transplatin and oxaliplatin agents binding to a monomeric Atox1 protein and a dimeric Atox1 protein to investigate their interaction mechanisms. All three platinum agents could respectively combine with the monomeric Atox1 protein and the dimeric Atox1 protein to form a stable binary and ternary complex due to the covalent interaction of the platinum center with the Atox1 protein. The results suggested that the extra interaction from the oxaliplatin ligand–Atox1 protein interface increases its affinity only for the OxaliPt + Atox1 model. The binding of the oxaliplatin agent to the Atox1 protein might cause larger deformation of the protein than those of the cisplatin and transplatin agents due to the larger size of the oxaliplatin ligand. However, the extra interactions to facilitate the stabilities of the ternary CisPt + 2Atox1 and OxaliPt + 2Atox1 models come from the α1 helices and α2-β4 loops of the Atox1 protein–Atox1 protein interface due to the cis conformation of the platinum agents. The combinations of two Atox1 proteins in an asymmetric way in the three ternary models were analyzed. These investigations might provide detailed information for understanding the interaction mechanism of the platinum agents binding to the Atox1 protein in the cytoplasm.

  13. Dynamic lymph flow scintigraphy in lymphoedema: Description of a new procedure and normal and abnormal patterns

    International Nuclear Information System (INIS)

    Nawaz, K.; Hamad, M.M.; Sadek, S.; Awdeh, M.; Eklof, B.; Abdel-Dayem, H.M.

    1986-01-01

    A dynamic study of lymphatic flow was performed in 23 patients complaining of lymphoedema of the lower limbs. All were injected intradermally with 1 mCi (37 MBq) of 99 Tcsup(m)-labelled human serum albumin (HSA) in the medial web on the dorsum of each foot. Image acquisition for the lower pelvis and both thighs was started within 5 min. A GE 500A gamma camera with an extra-large field of view and a low energy, all purpose collimator interfaced with a GE Star computer was used. Images were acquired in the dynamic mode with a 128x128 matrix every minute up to 40 min. Delayed images for the same region and for both legs were taken at 90 min. Time-activity curves for equal regions of interest over the inguinal regions on both sides were generated. Three patterns were recognized. (1) Normal flow (12 patients) with symmetrical or slightly increased or decreased flow on one side compared with the other, characterized by early appearance of medial bands and inguinal and pelvic lymph nodes in the early and delayed images. (2) An obstructed pattern (5 patients) characterized by subcutaneous pooling, absent medial bands in the dynamic part of the study, a flat curve on the affected side representing background activity, and absent inguinal and pelvic nodes in the delayed images. Occasionally the obstruction was incomplete and there was a delayed appearance of the nodes, which were less in number and smaller in size than on the normal side. (3) An enhanced pattern (6 patients) characterized by fast flow of lymph through the dilated lymphatics, occasionally subcutaneous pooling and an increase in the number and size of inguinal and pelvic lymph nodes on the affected side. The authors conclude that intradermal injection of 99 Tcsup(m)-HSA can be used to study the pathophysiology of lymphatic flow in the most difficult group of patients suffering from chronic lymphoedema of the lower limbs

  14. 2D-HB-Network at the air-water interface: A structural and dynamical characterization by means of ab initio and classical molecular dynamics simulations

    Science.gov (United States)

    Pezzotti, Simone; Serva, Alessandra; Gaigeot, Marie-Pierre

    2018-05-01

    Following our previous work where the existence of a special 2-Dimensional H-Bond (2D-HB)-Network was revealed at the air-water interface [S. Pezzotti et al., J. Phys. Chem. Lett. 8, 3133 (2017)], we provide here a full structural and dynamical characterization of this specific arrangement by means of both Density Functional Theory based and Force Field based molecular dynamics simulations. We show in particular that water at the interface with air reconstructs to maximize H-Bonds formed between interfacial molecules, which leads to the formation of an extended and non-interrupted 2-Dimensional H-Bond structure involving on average ˜90% of water molecules at the interface. We also show that the existence of such an extended structure, composed of H-Bonds all oriented parallel to the surface, constrains the reorientional dynamics of water that is hence slower at the interface than in the bulk. The structure and dynamics of the 2D-HB-Network provide new elements to possibly rationalize several specific properties of the air-water interface, such as water surface tension, anisotropic reorientation of interfacial water under an external field, and proton hopping.

  15. Advanced Neutron Source Dynamic Model (ANSDM) code description and user guide

    International Nuclear Information System (INIS)

    March-Leuba, J.

    1995-08-01

    A mathematical model is designed that simulates the dynamic behavior of the Advanced Neutron Source (ANS) reactor. Its main objective is to model important characteristics of the ANS systems as they are being designed, updated, and employed; its primary design goal, to aid in the development of safety and control features. During the simulations the model is also found to aid in making design decisions for thermal-hydraulic systems. Model components, empirical correlations, and model parameters are discussed; sample procedures are also given. Modifications are cited, and significant development and application efforts are noted focusing on examination of instrumentation required during and after accidents to ensure adequate monitoring during transient conditions

  16. The condition for classical slow rolling in new inflation

    International Nuclear Information System (INIS)

    Sasaki, Misao; Nambu, Yasusada; Nakao, Ken-ichi.

    1988-02-01

    By means of the stochastic description of inflation, we investigate the dynamics of a fixed comoving domain in a continuously inflating universe on the global scale, both analytically and numerically. A particular attention is paid to the condition for a domain to enter the classical slow rolling phase. New inflationary universe models with the potential form, V(φ) ∼ V 0 - cφ 2n at φ ∼ 0 are considered. The critical value of the scalar field beyond which the field slowly rolls down the potential hill is estimated. We find, for all models under consideration, the condition for classical slow rolling is a sufficient condition for the expected amplitude of density perturbations to be smaller than unity. In other words, the density perturbation amplitude at the later Friedmann stage is always smaller than unity if the universe experienced the classical slow roll-over phase. (author)

  17. The condition for classical slow rolling in new inflation

    International Nuclear Information System (INIS)

    Sasaki, Misao; Nambu, Yasusada; Nakao, Ken-ichi

    1988-01-01

    By means of the stochastic description of inflation we investigate the dynamics of a fixed comoving domain in a continuously inflating universe on a global scale, both analytically and numerically. Particular attention is paid to the condition for a domain to enter the classical slow rolling phase. New inflationary universe models with the potential form V(φ) ≅ V 0 -cφ 2n at φ ≅ 0 are considered. The critical value of the scalar field beyond which the field slowly rolls down the potential hill is estimated. We find that for all models under consideration, the condition for classical slow rolling is a sufficient condition for the expected amplitude of density perturbations to be smaller than unity. In other words, the density perturbation amplitude at the later Friedmann stage is always smaller than unity if the universe experienced the classical slow roll-over phase. (orig.)

  18. Classical diffusion, Anderson localization, and spectral statistics in billiard chains

    International Nuclear Information System (INIS)

    Dittrich, T.; Doron, E.; Smilansky, U.

    1993-03-01

    We study spectral properties of quasi one-dimensional extended systems that show deterministic diffusion on the classical level and Anderson localization in the quantal description. Using semiclassical arguments, we relate to universal aspects of the spectral fluctuations to features of the set of classical periodic orbits, expressed in terms of probability to perform periodic motion, that are likewise universal. This allows to derive an analytical expression for the spectral form factor which reflects the diffusive nature of the corresponding classical dynamics. It defines a novel spectral universality class which covers the transition between GOE statistics in the limit of a small ratio of the system size to the localization length, corresponding to the metallic regime of disordered systems, to Poissonian level fluctuations in the opposite limit. Our semiclassical predictions are illustrated and confirmed by a numerical investigation of aperiodic chains of chaotic billiards. (authors)

  19. Analytical description of critical dynamics for two-dimensional dissipative nonlinear maps

    International Nuclear Information System (INIS)

    Méndez-Bermúdez, J.A.; Oliveira, Juliano A. de; Leonel, Edson D.

    2016-01-01

    The critical dynamics near the transition from unlimited to limited action diffusion for two families of well known dissipative nonlinear maps, namely the dissipative standard and dissipative discontinuous maps, is characterized by the use of an analytical approach. The approach is applied to explicitly obtain the average squared action as a function of the (discrete) time and the parameters controlling nonlinearity and dissipation. This allows to obtain a set of critical exponents so far obtained numerically in the literature. The theoretical predictions are verified by extensive numerical simulations. We conclude that all possible dynamical cases, independently on the map parameter values and initial conditions, collapse into the universal exponential decay of the properly normalized average squared action as a function of a normalized time. The formalism developed here can be extended to many other different types of mappings therefore making the methodology generic and robust. - Highlights: • We analytically approach scaling properties of a family of two-dimensional dissipative nonlinear maps. • We derive universal scaling functions that were obtained before only approximately. • We predict the unexpected condition where diffusion and dissipation compensate each other exactly. • We find a new universal scaling function that embraces all possible dissipative behaviors.

  20. On a path integral description of the dynamics of an inextensible chain and its connection to constrained stochastic dynamics

    International Nuclear Information System (INIS)

    Ferrari, Franco; Paturej, Jaroslaw

    2009-01-01

    The dynamics of a freely jointed chain in the continuous limit is described by a field theory which closely resembles the nonlinear sigma model. The generating functional Ψ[J] of this field theory contains nonholonomic constraints, which are imposed by inserting in the path integral expressing Ψ[J] a suitable product of delta functions. The same procedure is commonly applied in statistical mechanics in order to enforce topological conditions on a system of linked polymers. The disadvantage of this method is that the contact with the stochastic process governing the diffusion of the chain is apparently lost. The main goal of this work is to re-establish this contact. For this purpose, it is shown here that the generating functional Ψ[J] coincides with the generating functional of the correlation functions of the solutions of a constrained Langevin equation. In the discrete case, this Langevin equation describes as expected the Brownian motion of beads connected together by links of fixed length

  1. Quantum mechanics from classical statistics

    International Nuclear Information System (INIS)

    Wetterich, C.

    2010-01-01

    Quantum mechanics can emerge from classical statistics. A typical quantum system describes an isolated subsystem of a classical statistical ensemble with infinitely many classical states. The state of this subsystem can be characterized by only a few probabilistic observables. Their expectation values define a density matrix if they obey a 'purity constraint'. Then all the usual laws of quantum mechanics follow, including Heisenberg's uncertainty relation, entanglement and a violation of Bell's inequalities. No concepts beyond classical statistics are needed for quantum physics - the differences are only apparent and result from the particularities of those classical statistical systems which admit a quantum mechanical description. Born's rule for quantum mechanical probabilities follows from the probability concept for a classical statistical ensemble. In particular, we show how the non-commuting properties of quantum operators are associated to the use of conditional probabilities within the classical system, and how a unitary time evolution reflects the isolation of the subsystem. As an illustration, we discuss a classical statistical implementation of a quantum computer.

  2. Description and analysis of design and intended use for Epidemiologic Dynamic Data Collection Platform in China.

    Science.gov (United States)

    Qi, Xiaopeng; Egana, Nilva; Meng, Yujie; Chen, Qianqian; Peng, Zhiyong; Ma, Jiaqi

    2014-01-01

    Disease surveillance systems can be extremely valuable tools and a critical step in system implementation is data collection. In order to obtain quality data efficiently and align the public health business process, Epidemiologic Dynamic Data Collection platform (EDDC) was developed and applied in China. We describe the design of EDDC and assess the platform from six dimensions (service, system, information, use, users and benefit) under the DeLone and McLean Information System Success Model. Objective indicators were extracted from each dimension with the aim of describing the system in detail. The characteristics of functions, performances, usages and benefits of EDDC were reflected under the analysis framework. The limitations and future directions of EDDC are offered for wide use in public health data collection.

  3. On some descriptive and predictive methods for the dynamics of cancer growth

    Directory of Open Access Journals (Sweden)

    Iulian T. Vlad

    2015-09-01

    Full Text Available Cancer is a widely spread disease that affects a large proportion of the human population, and many research teams are developing algorithms to help medics to understand this disease. In particular, tumor growth has been studied from different viewpoints and several mathematical models have been proposed. In this paper, we review a set of comprehensive and modern tools that are useful for prediction of cancer growth in space and time. We comment on three alternative approaches. We first consider spatio-temporal stochastic processes within a Bayesian framework to model spatial heterogeneity, temporal dependence and spatio-temporal interactions amongst the pixels, providing a general modeling framework for such dynamics. We then consider predictions based on geometric properties of plane curves and vectors, and propose two methods of geometric prediction. Finally we focus on functional data analysis to statistically compare tumor contour evolutions. We also analyze real data on brain tumor.

  4. Complete energetic description of hydrokinetic turbine impact on flow channel dynamics

    Science.gov (United States)

    Brasseale, E.; Kawase, M.

    2016-02-01

    Energy budget analysis on tidal channels quantifies and demarcates the impacts of marine renewables on environmental fluid dynamics. Energy budget analysis assumes the change in total kinetic energy within a volume of fluid can be described by the work done by each force acting on the flow. In a numerically simulated channel, the balance between energy change and work done has been validated up to 5% error.The forces doing work on the flow include pressure, turbulent dissipation, and stress from the estuary floor. If hydrokinetic turbines are installed in an estuarine channel to convert tidal energy into usable power, the dynamics of the channel change. Turbines provide additional pressure work against the flow of the channel which will slow the current and lessen turbulent dissipation and bottom stress. These losses may negatively impact estuarine circulation, seafloor scour, and stratification.The environmental effects of turbine deployment have been quantified using a three dimensional, Reynolds-averaged, Navier-Stokes model of an idealized flow channel situated between the ocean and a large estuarine basin. The channel is five kilometers wide, twenty kilometers long and fifty meters deep, and resolved to a grid size of 10 meters by 10 meters by 1 meter. Tidal currents are simulated by an initial difference in sea surface height across the channel of 160 centimeters from the channel entrance to the channel exit. This creates a pressure gradient which drives flow through the channel. Tidal power turbines are represented as disks that force the channel in proportion to the strength of the current. Three tidal turbines twenty meters in diameters have been included in the model to simulate the impacts of a pilot scale test deployment.This study is the first to appreciate the energetic impact of marine renewables in a three dimensional model through the energy equation's constituent terms. This study provides groundwork for understanding and predicting the

  5. Classical chromodynamics

    International Nuclear Information System (INIS)

    Carson, L.J.

    1980-01-01

    Quantum chromodynamics (QCD) is currently our only candidate for a theory of strong-interaction dynamics. But the evidence for it is very scanty. Indeed, QCD has only been experimentally verified in its predictions of scaling violation in deep inelastic neutrino scattering. Yet, research continues on QCD because it is based on a beautiful idea, namely the incorporation of observed particle symmetries via local gauge invariance. Nevertheless QCD, a quantum field theory in 3 + 1 dimensions is still without solution. The sheer difficulty in solving the full quantum problem has led some to various approximations, in the hopes of shedding light on the structure of the theory. (orig./FKS)

  6. Implementation of Malaria Dynamic Models in Municipality Level Early Warning Systems in Colombia. Part I: Description of Study Sites

    Science.gov (United States)

    Ruiz, Daniel; Cerón, Viviana; Molina, Adriana M.; Quiñónes, Martha L.; Jiménez, Mónica M.; Ahumada, Martha; Gutiérrez, Patricia; Osorio, Salua; Mantilla, Gilma; Connor, Stephen J.; Thomson, Madeleine C.

    2014-01-01

    As part of the Integrated National Adaptation Pilot project and the Integrated Surveillance and Control System, the Colombian National Institute of Health is working on the design and implementation of a Malaria Early Warning System framework, supported by seasonal climate forecasting capabilities, weather and environmental monitoring, and malaria statistical and dynamic models. In this report, we provide an overview of the local ecoepidemiologic settings where four malaria process-based mathematical models are currently being implemented at a municipal level. The description includes general characteristics, malaria situation (predominant type of infection, malaria-positive cases data, malaria incidence, and seasonality), entomologic conditions (primary and secondary vectors, mosquito densities, and feeding frequencies), climatic conditions (climatology and long-term trends), key drivers of epidemic outbreaks, and non-climatic factors (populations at risk, control campaigns, and socioeconomic conditions). Selected pilot sites exhibit different ecoepidemiologic settings that must be taken into account in the development of the integrated surveillance and control system. PMID:24891460

  7. Self-consistent Vlasov-Maxwell description of the longitudinal dynamics of intense charged particle beams

    Directory of Open Access Journals (Sweden)

    Ronald C. Davidson

    2004-02-01

    Full Text Available This paper describes a self-consistent kinetic model for the longitudinal dynamics of a long, coasting beam propagating in straight (linear geometry in the z direction in the smooth-focusing approximation. Starting with the three-dimensional Vlasov-Maxwell equations, and integrating over the phase-space (x_{⊥},p_{⊥} transverse to beam propagation, a closed system of equations is obtained for the nonlinear evolution of the longitudinal distribution function F_{b}(z,p_{z},t and average axial electric field ⟨E_{z}^{s}⟩(z,t. The primary assumptions in the present analysis are that the dependence on axial momentum p_{z} of the distribution function f_{b}(x,p,t is factorable, and that the transverse beam dynamics remains relatively quiescent (absence of transverse instability or beam mismatch. The analysis is carried out correct to order k_{z}^{2}r_{w}^{2} assuming slow axial spatial variations with k_{z}^{2}r_{w}^{2}≪1, where k_{z}∼∂/∂z is the inverse length scale of axial variation in the line density λ_{b}(z,t=∫dp_{z}F_{b}(z,p_{z},t, and r_{w} is the radius of the conducting wall (assumed perfectly conducting. A closed expression for the average longitudinal electric field ⟨E_{z}^{s}⟩(z,t in terms of geometric factors, the line density λ_{b}, and its derivatives ∂λ_{b}/∂z,… is obtained for the class of bell-shaped density profiles n_{b}(r,z,t=(λ_{b}/πr_{b}^{2}f(r/r_{b}, where the shape function f(r/r_{b} has the form specified by f(r/r_{b}=(n+1(1-r^{2}/r_{b}^{2}^{n} for 0≤r

  8. Classical treatments of quantum mechanical effects in collisions of weakly bound complexes

    International Nuclear Information System (INIS)

    Lopez, Jose G.; McCoy, Anne B.

    2005-01-01

    Classical and quantum simulations of Ne + Ar 2 collision dynamics are performed in order to investigate where quantum mechanical effects are most important and where classical simulations provide good descriptions of the dynamics. It is found that when Ar 2 is in a low-lying vibrational state, the differences between the results of quantum and quasiclassical simulations are profound. However, excellent agreement between the results of the quantum and classical simulations can be achieved when the initial conditions for the classical trajectories are sampled from the quantum phase space distribution given by the Wigner function. These effects are largest when collisions occur under constrained geometries or when Ar 2 is in its ground vibrational state. The results of this work suggest that sampling the initial conditions using the Wigner function provides a straightforward way to incorporate the most important quantum mechanical effects in simulations of collisions involving very cold weakly bound complexes

  9. An accurate description of Aspergillus niger organic acid batch fermentation through dynamic metabolic modelling.

    Science.gov (United States)

    Upton, Daniel J; McQueen-Mason, Simon J; Wood, A Jamie

    2017-01-01

    Aspergillus niger fermentation has provided the chief source of industrial citric acid for over 50 years. Traditional strain development of this organism was achieved through random mutagenesis, but advances in genomics have enabled the development of genome-scale metabolic modelling that can be used to make predictive improvements in fermentation performance. The parent citric acid-producing strain of A. niger , ATCC 1015, has been described previously by a genome-scale metabolic model that encapsulates its response to ambient pH. Here, we report the development of a novel double optimisation modelling approach that generates time-dependent citric acid fermentation using dynamic flux balance analysis. The output from this model shows a good match with empirical fermentation data. Our studies suggest that citric acid production commences upon a switch to phosphate-limited growth and this is validated by fitting to empirical data, which confirms the diauxic growth behaviour and the role of phosphate storage as polyphosphate. The calibrated time-course model reflects observed metabolic events and generates reliable in silico data for industrially relevant fermentative time series, and for the behaviour of engineered strains suggesting that our approach can be used as a powerful tool for predictive metabolic engineering.

  10. Consistent model reduction of polymer chains in solution in dissipative particle dynamics: Model description

    KAUST Repository

    Moreno Chaparro, Nicolas

    2015-06-30

    We introduce a framework for model reduction of polymer chain models for dissipative particle dynamics (DPD) simulations, where the properties governing the phase equilibria such as the characteristic size of the chain, compressibility, density, and temperature are preserved. The proposed methodology reduces the number of degrees of freedom required in traditional DPD representations to model equilibrium properties of systems with complex molecules (e.g., linear polymers). Based on geometrical considerations we explicitly account for the correlation between beads in fine-grained DPD models and consistently represent the effect of these correlations in a reduced model, in a practical and simple fashion via power laws and the consistent scaling of the simulation parameters. In order to satisfy the geometrical constraints in the reduced model we introduce bond-angle potentials that account for the changes in the chain free energy after the model reduction. Following this coarse-graining process we represent high molecular weight DPD chains (i.e., ≥200≥200 beads per chain) with a significant reduction in the number of particles required (i.e., ≥20≥20 times the original system). We show that our methodology has potential applications modeling systems of high molecular weight molecules at large scales, such as diblock copolymer and DNA.

  11. Description of patellar movement by 3D parameters obtained from dynamic CT acquisition

    Science.gov (United States)

    de Sá Rebelo, Marina; Moreno, Ramon Alfredo; Gobbi, Riccardo Gomes; Camanho, Gilberto Luis; de Ávila, Luiz Francisco Rodrigues; Demange, Marco Kawamura; Pecora, Jose Ricardo; Gutierrez, Marco Antonio

    2014-03-01

    The patellofemoral joint is critical in the biomechanics of the knee. The patellofemoral instability is one condition that generates pain, functional impairment and often requires surgery as part of orthopedic treatment. The analysis of the patellofemoral dynamics has been performed by several medical image modalities. The clinical parameters assessed are mainly based on 2D measurements, such as the patellar tilt angle and the lateral shift among others. Besides, the acquisition protocols are mostly performed with the leg laid static at fixed angles. The use of helical multi slice CT scanner can allow the capture and display of the joint's movement performed actively by the patient. However, the orthopedic applications of this scanner have not yet been standardized or widespread. In this work we present a method to evaluate the biomechanics of the patellofemoral joint during active contraction using multi slice CT images. This approach can greatly improve the analysis of patellar instability by displaying the physiology during muscle contraction. The movement was evaluated by computing its 3D displacements and rotations from different knee angles. The first processing step registered the images in both angles based on the femuŕs position. The transformation matrix of the patella from the images was then calculated, which provided the rotations and translations performed by the patella from its position in the first image to its position in the second image. Analysis of these parameters for all frames provided real 3D information about the patellar displacement.

  12. Description of dynamic shared knowledge: an exploratory study during a competitive team sports interaction.

    Science.gov (United States)

    Bourbousson, J; Poizat, G; Saury, J; Seve, C

    2011-02-01

    This exploratory case study describes the sharedness of knowledge within a basketball team (nine players) and how it changes during an official match. To determine how knowledge is mobilised in an actual game situation, the data were collected and processed following course-of-action theory (Theureau 2003). The results were used to characterise the contents of the shared knowledge (i.e. regarding teammate characteristics, team functioning, opponent characteristics, opposing team functioning and game conditions) and to identify the characteristic types of change: (a) the reinforcement of a previous element of shared knowledge; (b) the invalidation of an element of shared knowledge; (c) fragmentation of an element of shared knowledge; (d) the creation of a new element of shared knowledge. The discussion deals with the diverse types of change in shared knowledge and the heterogeneous and dynamic nature of common ground within the team. STATEMENT OF RELEVANCE: The present case study focused on how the cognitions of individual members of a team coordinate to produce a team performance (e.g. surgical teams in hospitals, military teams) and how the shared knowledge changes during team activity. Traditional methods to increase knowledge sharedness can be enhanced by making use of 'opportunities for coordination' to optimise team adaptiveness.

  13. Refrigerant falling film evaporation review: Description, fluid dynamics and heat transfer

    International Nuclear Information System (INIS)

    Fernández-Seara, José; Pardiñas, Ángel Á.

    2014-01-01

    Falling film horizontal tube evaporators for refrigeration equipment are an interesting alternative to pool boiling evaporators concerning operation costs, safety, thermodynamic efficiency, charge of refrigerant or size. Plenty of literature works studied falling film evaporation, but for its application in fields such as desalination and petrochemical industry or OTEC. This review focuses mainly on those works from the literature that analysed the main issues of falling film evaporation of refrigerants, to better understand heat transfer and fluid dynamics in such evaporators. First, falling film evaporation is described and compared to pool boiling, to define its main advantages and inconveniences. Then, the literature concerning film around the tubes and between them is analysed, as well as the phenomenon of film breakdown, which sharply deteriorates the heat transfer performance of falling film evaporators. After it, the results from those works that studied analytically and experimentally the heat transfer coefficients (HTCs) with different types of tubes and refrigerants are discussed. The review finishes with a brief summary of important parameters of falling film evaporation, which might be useful for the design of such equipment. - Highlights: •We defined falling film evaporation and compared it with pool boiling. •We reviewed works from the literature concerning refrigerant falling film evaporation. •We classified the ideas from the works attending to crucial aspects of the process. •We developed a summary of the main ideas which could be useful for design purpose

  14. Descriptive set theory

    CERN Document Server

    Moschovakis, YN

    1987-01-01

    Now available in paperback, this monograph is a self-contained exposition of the main results and methods of descriptive set theory. It develops all the necessary background material from logic and recursion theory, and treats both classical descriptive set theory and the effective theory developed by logicians.

  15. Classicalization of Gravitons and Goldstones

    CERN Document Server

    Dvali, Gia; Kehagias, Alex

    2011-01-01

    We establish a close parallel between classicalization of gravitons and derivatively-coupled Nambu-Goldstone-type scalars. We show, that black hole formation in high energy scattering process represents classicalization with the classicalization radius given by Schwarzschild radius of center of mass energy, and with the precursor of black hole entropy being given by number of soft quanta composing this classical configuration. Such an entropy-equivalent is defined for scalar classicalons also and is responsible for exponential suppression of their decay into small number of final particles. This parallel works in both ways. For optimists that are willing to hypothesize that gravity may indeed self-unitarize at high energies via black hole formation, it illustrates that the Goldstones may not be much different in this respect, and they classicalize essentially by similar dynamics as gravitons. In the other direction, it may serve as an useful de-mystifier of via-black-hole-unitarization process and of the role...

  16. Description and validation of the Simple, Efficient, Dynamic, Global, Ecological Simulator (SEDGES v.1.0)

    Science.gov (United States)

    Paiewonsky, Pablo; Elison Timm, Oliver

    2018-03-01

    In this paper, we present a simple dynamic global vegetation model whose primary intended use is auxiliary to the land-atmosphere coupling scheme of a climate model, particularly one of intermediate complexity. The model simulates and provides important ecological-only variables but also some hydrological and surface energy variables that are typically either simulated by land surface schemes or else used as boundary data input for these schemes. The model formulations and their derivations are presented here, in detail. The model includes some realistic and useful features for its level of complexity, including a photosynthetic dependency on light, full coupling of photosynthesis and transpiration through an interactive canopy resistance, and a soil organic carbon dependence for bare-soil albedo. We evaluate the model's performance by running it as part of a simple land surface scheme that is driven by reanalysis data. The evaluation against observational data includes net primary productivity, leaf area index, surface albedo, and diagnosed variables relevant for the closure of the hydrological cycle. In this setup, we find that the model gives an adequate to good simulation of basic large-scale ecological and hydrological variables. Of the variables analyzed in this paper, gross primary productivity is particularly well simulated. The results also reveal the current limitations of the model. The most significant deficiency is the excessive simulation of evapotranspiration in mid- to high northern latitudes during their winter to spring transition. The model has a relative advantage in situations that require some combination of computational efficiency, model transparency and tractability, and the simulation of the large-scale vegetation and land surface characteristics under non-present-day conditions.

  17. Time-Domain Ab Initio Analysis of Excitation Dynamics in a Quantum Dot/Polymer Hybrid: Atomistic Description Rationalizes Experiment.

    Science.gov (United States)

    Long, Run; Prezhdo, Oleg V

    2015-07-08

    Hybrid organic/inorganic polymer/quantum dot (QD) solar cells are an attractive alternative to the traditional cells. The original, simple models postulate that one-dimensional polymers have continuous energy levels, while zero-dimensional QDs exhibit atom-like electronic structure. A realistic, atomistic viewpoint provides an alternative description. Electronic states in polymers are molecule-like: finite in size and discrete in energy. QDs are composed of many atoms and have high, bulk-like densities of states. We employ ab initio time-domain simulation to model the experimentally observed ultrafast photoinduced dynamics in a QD/polymer hybrid and show that an atomistic description is essential for understanding the time-resolved experimental data. Both electron and hole transfers across the interface exhibit subpicosecond time scales. The interfacial processes are fast due to strong electronic donor-acceptor, as evidenced by the densities of the photoexcited states which are delocalized between the donor and the acceptor. The nonadiabatic charge-phonon coupling is also strong, especially in the polymer, resulting in rapid energy losses. The electron transfer from the polymer is notably faster than the hole transfer from the QD, due to a significantly higher density of acceptor states. The stronger molecule-like electronic and charge-phonon coupling in the polymer rationalizes why the electron-hole recombination inside the polymer is several orders of magnitude faster than in the QD. As a result, experiments exhibit multiple transfer times for the long-lived hole inside the QD, ranging from subpicoseconds to nanoseconds. In contrast, transfer of the short-lived electron inside the polymer does not occur beyond the first picosecond. The energy lost by the hole on its transit into the polymer is accommodated by polymer's high-frequency vibrations. The energy lost by the electron injected into the QD is accommodated primarily by much lower-frequency collective and

  18. The wave-based substructuring approach for the efficient description of interface dynamics in substructuring

    Science.gov (United States)

    Donders, S.; Pluymers, B.; Ragnarsson, P.; Hadjit, R.; Desmet, W.

    2010-04-01

    In the vehicle design process, design decisions are more and more based on virtual prototypes. Due to competitive and regulatory pressure, vehicle manufacturers are forced to improve product quality, to reduce time-to-market and to launch an increasing number of design variants on the global market. To speed up the design iteration process, substructuring and component mode synthesis (CMS) methods are commonly used, involving the analysis of substructure models and the synthesis of the substructure analysis results. Substructuring and CMS enable efficient decentralized collaboration across departments and allow to benefit from the availability of parallel computing environments. However, traditional CMS methods become prohibitively inefficient when substructures are coupled along large interfaces, i.e. with a large number of degrees of freedom (DOFs) at the interface between substructures. The reason is that the analysis of substructures involves the calculation of a number of enrichment vectors, one for each interface degree of freedom (DOF). Since large interfaces are common in vehicles (e.g. the continuous line connections to connect the body with the windshield, roof or floor), this interface bottleneck poses a clear limitation in the vehicle noise, vibration and harshness (NVH) design process. Therefore there is a need to describe the interface dynamics more efficiently. This paper presents a wave-based substructuring (WBS) approach, which allows reducing the interface representation between substructures in an assembly by expressing the interface DOFs in terms of a limited set of basis functions ("waves"). As the number of basis functions can be much lower than the number of interface DOFs, this greatly facilitates the substructure analysis procedure and results in faster design predictions. The waves are calculated once from a full nominal assembly analysis, but these nominal waves can be re-used for the assembly of modified components. The WBS approach thus

  19. Classical molecular dynamics and quantum ab-initio studies on lithium-intercalation in interconnected hollow spherical nano-spheres of amorphous silicon

    Energy Technology Data Exchange (ETDEWEB)

    Bhowmik, A. [Atomic Scale Modelling and Materials, Department of Energy Conversion and Storage, Technical University of Denmark, Rios Campus, Frederiksborgvej 399, DK-4000 Roskilde (Denmark); Malik, R. [Department of Metallurgical and Materials Engineering, Indian Institute of Technology Kharagpur, 721302 (India); Prakash, S. [Defense Metallurgical Research Laboratory, Hyderabad (India); Sarkar, T.; Bharadwaj, M.D. [Center for Study of Science Technology and Policy, Bangalore 560094 (India); Aich, S. [Department of Metallurgical and Materials Engineering, Indian Institute of Technology Kharagpur, 721302 (India); Ghosh, S., E-mail: sudipto@metal.iitkgp.ernet.in [Department of Metallurgical and Materials Engineering, Indian Institute of Technology Kharagpur, 721302 (India)

    2016-04-25

    A high concentration of lithium, corresponding to charge capacity of ∼4200 mAh/g, can be intercalated in silicon. Unfortunately, due to high intercalation strain leading to fracture and consequent poor cyclability, silicon cannot be used as anode in lithium ion batteries. But recently interconnected hollow nano-spheres of amorphous silicon have been found to exhibit high cyclability. The absence of fracture upon lithiation and the high cyclability has been attributed to reduction in intercalation stress due to hollow spherical geometry of the silicon nano-particles. The present work argues that the hollow spherical geometry alone cannot ensure the absence of fracture. Using classical molecular dynamics and density functional theory based simulations; satisfactory explanation to the absence of fracture has been explored at the atomic scale. - Highlights: • Interconnected nanoshells of amorphous Si: best available lithium ion cell anode. • High cycle life not understood in the light of poor K{sub IC} of amorphous Si. • MD reveals: atomic density of interconnected structure is ∼16% less than bulk Si. • Leads to drastic reduction (DFT) in lithiation σ & metal like e{sup −} structure (high K{sub IC}). • Lowering of lithiation σ and increase in K{sub IC} result in high cycle life.

  20. Classical molecular dynamics and quantum abs-initio studies on lithium-intercalation in interconnected hollow spherical nano-spheres of amorphous Silicon

    DEFF Research Database (Denmark)

    Bhowmik, Arghya; Malik, R.; Prakash, S.

    2016-01-01

    A high concentration of lithium, corresponding to charge capacity of ~4200 mAh/g, can be intercalated in silicon. Unfortunately, due to high intercalation strain leading to fracture and consequent poor cyclability, silicon cannot be used as anode in lithium ion batteries. But recently interconnec......A high concentration of lithium, corresponding to charge capacity of ~4200 mAh/g, can be intercalated in silicon. Unfortunately, due to high intercalation strain leading to fracture and consequent poor cyclability, silicon cannot be used as anode in lithium ion batteries. But recently...... interconnected hollow nano-spheres of amorphous silicon have been found to exhibit high cyclability. The absence of fracture upon lithiation and the high cyclability has been attributed to reduction in intercalation stress due to hollow spherical geometry of the silicon nano-particles. The present work argues...... that the hollow spherical geometry alone cannot ensure the absence of fracture. Using classical molecular dynamics and density functional theory based simulations; satisfactory explanation to the absence of fracture has been explored at the atomic scale....

  1. Mechanistic insights into Mg2+-independent prenylation by CloQ from classical molecular mechanics and hybrid quantum mechanics/molecular mechanics molecular dynamics simulations.

    Science.gov (United States)

    Bayse, Craig A; Merz, Kenneth M

    2014-08-05

    Understanding the mechanism of prenyltransferases is important to the design of engineered proteins capable of synthesizing derivatives of naturally occurring therapeutic agents. CloQ is a Mg(2+)-independent aromatic prenyltransferase (APTase) that transfers a dimethylallyl group to 4-hydroxyphenylpyruvate in the biosynthetic pathway for clorobiocin. APTases consist of a common ABBA fold that defines a β-barrel containing the reaction cavity. Positively charged basic residues line the inside of the β-barrel of CloQ to activate the pyrophosphate leaving group to replace the function of the Mg(2+) cofactor in other APTases. Classical molecular dynamics simulations of CloQ, its E281G and F68S mutants, and the related NovQ were used to explore the binding of the 4-hydroxyphenylpyruvate (4HPP) and dimethylallyl diphosphate substrates in the reactive cavity and the role of various conserved residues. Hybrid quantum mechanics/molecular mechanics potential of mean force (PMF) calculations show that the effect of the replacement of the Mg(2+) cofactor with basic residues yields a similar activation barrier for prenylation to Mg(2+)-dependent APTases like NphB. The topology of the binding pocket for 4HPP is important for selective prenylation at the ortho position of the ring. Methylation at this position alters the conformation of the substrate for O-prenylation at the phenol group. Further, a two-dimensional PMF scan shows that a "reverse" prenylation product may be a possible target for protein engineering.

  2. Classical dynamics simulation of the fluence dependence of sputtering properties for the 2 keV Cu → Cu(1 0 0) system

    International Nuclear Information System (INIS)

    Karolewski, M.A.

    2004-01-01

    Classical dynamics simulations of sputtering have been carried out for 2 keV Cu projectiles incident on a Cu(1 0 0) crystallite target, in order to study the effects of projectile fluence on sputtering properties. Five projectiles are delivered into a 400 Ang 2 region of a Cu crystallite target at 5 ps intervals, giving a maximum fluence of 1.25 x 10 14 cm -2 in the primary impact zone. The altitudinal angle (φ) of the projectiles was 30 deg. (measured with respect to the surface), and the azimuthal (phi) direction of incidence was parallel to the surface atomic rows. The sputter yield is found not to depend sensitively on fluence. Over the fluence range investigated, the predicted standard deviation of the sputter yield is only 5% of the mean value of 11.7. Resputtered projectiles contribute less than 2% of the total sputter yield. With increasing fluence, the angular distribution of sputtered atoms tends to become less anisotropic. For example, the intensity modulations in the azimuthal angular distribution are reduced. This effect is due to the increasing contribution from atoms that are sputtered from defective structural environments. However, sputtered atom energy distributions and emission statistics show little dependence on fluence. The information depth of sputtered atoms increases rapidly with fluence, from 0.11 monolayers (ML) initially, to 1.2 ML after sputtering 0.25 ML from the primary impact zone

  3. Mechanism of the Glycosidic Bond Cleavage of Mismatched Thymine in Human Thymine DNA Glycosylase Revealed by Classical Molecular Dynamics and Quantum Mechanical/Molecular Mechanical Calculations.

    Science.gov (United States)

    Kanaan, Natalia; Crehuet, Ramon; Imhof, Petra

    2015-09-24

    Base excision of mismatched or damaged nucleotides catalyzed by glycosylase enzymes is the first step of the base excision repair system, a machinery preserving the integrity of DNA. Thymine DNA glycosylase recognizes and removes mismatched thymine by cleaving the C1'-N1 bond between the base and the sugar ring. Our quantum mechanical/molecular mechanical calculations of this reaction in human thymine DNA glycosylase reveal a requirement for a positive charge in the active site to facilitate C1'-N1 bond scission: protonation of His151 significantly lowers the free energy barrier for C1'-N1 bond dissociation compared to the situation with neutral His151. Shuttling a proton from His151 to the thymine base further reduces the activation free energy for glycosidic bond cleavage. Classical molecular dynamics simulations of the H151A mutant suggest that the mutation to the smaller, neutral, residue increases the water accessibility of the thymine base, rendering direct proton transfer from the bulk feasible. Quantum mechanical/molecular mechanical calculations of the glycosidic bond cleavage reaction in the H151A mutant show that the activation free energy is slightly lower than in the wild-type enzyme, explaining the experimentally observed higher reaction rates in this mutant.

  4. Solvation Mechanism of Task-Specific Ionic Liquids in Water: A Combined Investigation Using Classical Molecular Dynamics and Density Functional Theory.

    Science.gov (United States)

    Yuvaraj, Surya V J; Zhdanov, Ravil K; Belosludov, Rodion V; Belosludov, Vladimir R; Subbotin, Oleg S; Kanie, Kiyoshi; Funaki, Kenji; Muramatsu, Atsushi; Nakamura, Takashi; Kawazoe, Yoshiyuki

    2015-10-08

    The solvation behavior of task-specific ionic liquids (TSILs) containing a common, L-histidine derived imidazolium cation [C20H28N3O3](+) and different anions, bromide-[Br](-) and bis(trifluoromethylsulfonyl)amide-[NTF2](-), in water is examined, computationally. These amino acid functionalized ionic liquids (ILs) are taken into account because of their ability to react with rare earth metal salts. It has been noted that the TSIL with [Br](-) is more soluble than its counterpart TSIL with [NTF2](-), experimentally. In this theoretical work, the combined classical molecular dynamics (CMD) and density functional theory (DFT) calculations are performed to study the behavior of the bulk phase of these two TSILs in the vicinity of water (H2O) molecules with different concentrations. Initially, all the constructed systems are equilibrated using the CMD method. The final structures of the equilibrated systems are extracted for DFT calculations. Under CMD operation, the radial distribution function (RDF) plots and viscosity of TSILs are analyzed to understand the effect of water on TSILs. In the DFT regime, binding energy per H2O, charge transfer, charge density mapping, and electronic density of states (EDOS) analyses are done. The CMD results along with the DFT results are consolidated to support the hydrophilic and hydrophobic nature of the TSILs. Interestingly, we have found a strong correlation between the viscosity and the EDOS results that leads to an understanding of the hydration properties of the TSILs.

  5. Reaction dynamics of the four-centered elimination CH2OH + --> CHO + +H2: Measurement of kinetic energy release distribution and classical trajectory calculation

    Science.gov (United States)

    Lee, Tae Geol; Park, Seung C.; Kim, Myung Soo

    1996-03-01

    Mass-analyzed ion kinetic energy (MIKE) spectrum of CHO+ generated in the unimolecular dissociation of CH2OH+ was measured. Kinetic energy release distribution (KERD) was evaluated by analyzing the spectrum according to the algorithm developed previously. The average kinetic energy release evaluated from the distribution was extraordinarily large, 1.63 eV, corresponding to 75% of the reverse barrier of the reaction. A global analytical potential energy surface was constructed such that the experimental energetics was represented and that various features in the ab initio potential energy surface were closely reproduced. Classical trajectory calculation was carried out with the global analytical potential energy surface to investigate the causes for the extraordinarily large kinetic energy release. Based on the detailed dynamical calculations, it was found that the strained bending forces at the transition state and strengthening of the CO bond from double to triple bond character were mainly responsible for such a significant kinetic energy release. In addition, the dissociation products H2 and CHO+ ion were found to be rotationally excited in the trajectory calculations. This was attributed to the asymmetry of the transition state and the release of asymmetric bending forces. Also, the bending vibrational modes of CHO+ and the H2 stretching mode, which are coupled with the bending coordinates, were found to be moderately excited.

  6. Problems of classical dynamical systems

    International Nuclear Information System (INIS)

    Thirring, W.

    1975-01-01

    After a brief survey of Hamiltonian theory and of relevant notions of set theory and manifolds, these lecture notes present some general properties of orbits, paying special attention to integrable systems. This is followed by a discussion of the Kolmogorov-Arnol'd-Moser theorem, dealing with the stability of orbits under small perturbations, and its importance for ergodic theory. Ergodicity and mixing are then treated in detail. In particular, the ergodic theorem of von Neumann is derived, and a specific example is given of a (strongly) mixing system. (author)

  7. Classical mechanics with Mathematica

    CERN Document Server

    Romano, Antonio

    2018-01-01

    This textbook takes a broad yet thorough approach to mechanics, aimed at bridging the gap between classical analytic and modern differential geometric approaches to the subject. Developed by the authors from over 30 years of teaching experience, the presentation is designed to give students an overview of the many different models used through the history of the field—from Newton to Hamilton—while also painting a clear picture of the most modern developments. The text is organized into two parts. The first focuses on developing the mathematical framework of linear algebra and differential geometry necessary for the remainder of the book. Topics covered include tensor algebra, Euclidean and symplectic vector spaces, differential manifolds, and absolute differential calculus. The second part of the book applies these topics to kinematics, rigid body dynamics, Lagrangian and Hamiltonian dynamics, Hamilton–Jacobi theory, completely integrable systems, statistical mechanics of equilibrium, and impulsive dyna...

  8. Self-organization in irregular landscapes: Detecting autogenic interactions from field data using descriptive statistics and dynamical systems theory

    Science.gov (United States)

    Larsen, L.; Watts, D.; Khurana, A.; Anderson, J. L.; Xu, C.; Merritts, D. J.

    2015-12-01

    The classic signal of self-organization in nature is pattern formation. However, the interactions and feedbacks that organize depositional landscapes do not always result in regular or fractal patterns. How might we detect their existence and effects in these "irregular" landscapes? Emergent landscapes such as newly forming deltaic marshes or some restoration sites provide opportunities to study the autogenic processes that organize landscapes and their physical signatures. Here we describe a quest to understand autogenic vs. allogenic controls on landscape evolution in Big Spring Run, PA, a landscape undergoing restoration from bare-soil conditions to a target wet meadow landscape. The contemporary motivation for asking questions about autogenic vs. allogenic controls is to evaluate how important initial conditions or environmental controls may be for the attainment of management objectives. However, these questions can also inform interpretation of the sedimentary record by enabling researchers to separate signals that may have arisen through self-organization processes from those resulting from environmental perturbations. Over three years at Big Spring Run, we mapped the dynamic evolution of floodplain vegetation communities and distributions of abiotic variables and topography. We used principal component analysis and transition probability analysis to detect associative interactions between vegetation and geomorphic variables and convergent cross-mapping on lidar data to detect causal interactions between biomass and topography. Exploratory statistics revealed that plant communities with distinct morphologies exerted control on landscape evolution through stress divergence (i.e., channel initiation) and promoting the accumulation of fine sediment in channels. Together, these communities participated in a negative feedback that maintains low energy and multiple channels. Because of the spatially explicit nature of this feedback, causal interactions could not

  9. X-Ray, UV and Optical Observations of Classical Cepheids: New Insights into Cepheid Evolution, and the Heating and Dynamics of Their Atmospheres

    Directory of Open Access Journals (Sweden)

    Scott G. Engle

    2012-06-01

    Full Text Available To broaden the understanding of classical Cepheid structure, evolution and atmospheres, we have extended our continuing secret lives of Cepheids program by obtaining XMM/Chandra X-ray observations, and Hubble space telescope (HST / cosmic origins spectrograph (COS FUV-UV spectra of the bright, nearby Cepheids Polaris, δ Cep and β Dor. Previous studies made with the international ultraviolet explorer (IUE showed a limited number of UV emission lines in Cepheids. The wellknown problem presented by scattered light contamination in IUE spectra for bright stars, along with the excellent sensitivity & resolution combination offered by HST/COS, motivated this study, and the spectra obtained were much more rich and complex than we had ever anticipated. Numerous emission lines, indicating 104 K up to ~3 × 105 K plasmas, have been observed, showing Cepheids to have complex, dynamic outer atmospheres that also vary with the photospheric pulsation period. The FUV line emissions peak in the phase range φ ≈ 0.8-1.0 and vary by factors as large as 10×. A more complete picture of Cepheid outer atmospheres is accomplished when the HST/COS results are combined with X-ray observations that we have obtained of the same stars with XMM-Newton & Chandra. The Cepheids detected to date have X-ray luminosities of log LX ≈ 28.5-29.1 ergs/sec, and plasma temperatures in the 2–8 × 106 K range. Given the phase-timing of the enhanced emissions, the most plausible explanation is the formation of a pulsation-induced shocks that excite (and heat the atmospheric plasmas surrounding the photosphere. A pulsation-driven α2 equivalent dynamo mechanism is also a viable and interesting alternative. However, the tight phase-space of enhanced emission (peaking near 0.8-1.0 φ favor the shock heating mechanism hypothesis.

  10. X-Ray, UV and Optical Observations of Classical Cepheids: New Insights into Cepheid Evolution, and the Heating and Dynamics of Their Atmospheres

    Science.gov (United States)

    Engle, Scott G.; Guinan, Edward F.

    2012-06-01

    To broaden the understanding of classical Cepheid structure, evolution and atmospheres, we have extended our continuing secret lives of Cepheids program by obtaining XMM/Chandra X-ray observations, and Hubble space telescope (HST) / cosmic origins spectrograph (COS) FUV-UV spectra of the bright, nearby Cepheids Polaris, δ Cep and β Dor. Previous studies made with the international ultraviolet explorer (IUE) showed a limited number of UV emission lines in Cepheids. The well-known problem presented by scattered light contamination in IUE spectra for bright stars, along with the excellent sensitivity & resolution combination offered by HST/COS, motivated this study, and the spectra obtained were much more rich and complex than we had ever anticipated. Numerous emission lines, indicating 10^4 K up to ~3 x 10^5 K plasmas, have been observed, showing Cepheids to have complex, dynamic outer atmospheres that also vary with the photospheric pulsation period. The FUV line emissions peak in the phase range φ ∼ 0.8-1.0 and vary by factors as large as 10x. A more complete picture of Cepheid outer atmospheres is accomplished when the HST/COS results are combined with X-ray observations that we have obtained of the same stars with XMM-Newton & Chandra. The Cepheids detected to date have X-ray luminosities of log Lx ~ 28.5-29.1 ergs/sec, and plasma temperatures in the 2-8 x 10^6 K range. Given the phase-timing of the enhanced emissions, the most plausible explanation is the formation of a pulsation-induced shocks that excite (and heat) the atmospheric plasmas surrounding the photosphere. A pulsation-driven α^2 equivalent dynamo mechanism is also a viable and interesting alternative. However, the tight phase-space of enhanced emission (peaking near 0.8-1.0 φ) favor the shock heating mechanism hypothesis.

  11. Causality and superluminal behavior in classical field theories: Applications to k-essence theories and modified-Newtonian-dynamics-like theories of gravity

    International Nuclear Information System (INIS)

    Bruneton, Jean-Philippe

    2007-01-01

    Field theories with Lorentz (or diffeomorphism invariant) action can exhibit superluminal behavior through the breaking of local Lorentz invariance. Quantum induced superluminal velocities are well-known examples of this effect. The issue of the causal behavior of such propagation is somewhat controversial in the literature and we intend to clarify it. We provide a careful analysis of the meaning of causality in classical relativistic field theories and stress the role played by the Cauchy problem and the notion of chronology. We show that, in general, superluminal behavior threatens causality only if one assumes that a prior chronology in spacetime exists. In the case where superluminal propagation occurs, however, there are at least two nonconformally related metrics in spacetime and thus two available notions of chronology. These two chronologies are on equal footing, and it would thus be misleading to choose ab initio one of them to define causality. Rather, we provide a formulation of causality in which no prior chronology is assumed. We argue that this is the only way to deal with the issue of causality in the case where some degrees of freedom propagate faster than others. In that framework, then, it is shown that superluminal propagation is not necessarily noncausal, the final answer depending on the existence of an initial data formulation. This also depends on global properties of spacetime that we discuss in detail. As an illustration of these conceptual issues, we consider two field theories, namely, k-essence scalar fields and bimetric theories of gravity, and we derive the conditions imposed by causality. We discuss various applications such as the dark energy problem, modified-Newtonian-dynamics-like theories of gravity, and varying speed of light theories

  12. Effects of guest atomic species on the lattice thermal conductivity of type-I silicon clathrate studied via classical molecular dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Kumagai, Tomohisa, E-mail: kumagai@criepi.denken.or.jp; Nakamura, Kaoru; Yamada, Susumu; Ohnuma, Toshiharu [Materials Science Research Laboratory, Central Research Institute of Electric Power Industry, 2-6-1 Nagasaka, Yokosuka, Kanagawa 240-0196 (Japan)

    2016-08-14

    The effects of guest atomic species in Si clathrates on the lattice thermal conductivity were studied using classical molecular dynamics calculations. The interaction between a host atom and a guest atom was described by the Morse potential function while that between host atoms was described by the Tersoff potential. The parameters of the potentials were newly determined for this study such that the potential curves obtained from first-principles calculations for the insertion of a guest atom into a Si cage were successfully reproduced. The lattice thermal conductivities were calculated by using the Green-Kubo method. The experimental lattice thermal conductivity of Ba{sub 8}Ga{sub 16}Si{sub 30} can be successfully reproduced using the method. As a result, the lattice thermal conductivities of type-I Si clathrates, M{sub 8}Si{sub 46} (M = Na, Mg, K, Ca Rb, Sr, Cs, or Ba), were obtained. It is found that the lattice thermal conductivities of M{sub 8}Si{sub 46}, where M is IIA elements (i.e., M = Mg, Ca, Sr, or Ba) tend to be lower than those of M{sub 8}Si{sub 46}, where M is IA elements (i.e., M = Na, K, Rb, or Cs). Those of {sup m}M{sub 8}Si{sub 46}, where m was artificially modified atomic weight were also obtained. The obtained lattice thermal conductivity can be regarded as a function of a characteristic frequency, f{sub c}. That indicates minimum values around f{sub c}=2-4 THz, which corresponds to the center of the frequencies of the transverse acoustic phonon modes associated with Si cages.

  13. Classical-limit S-matrix for heavy ion scattering

    International Nuclear Information System (INIS)

    Donangelo, R.J.

    1977-01-01

    An integral representation for the classical limit of the quantum mechanical S-matrix is developed and applied to heavy-ion Coulomb excitation and Coulomb-nuclear interference. The method combines the quantum principle of superposition with exact classical dynamics to describe the projectile-target system. A detailed consideration of the classical trajectories and of the dimensionless parameters that characterize the system is carried out. The results are compared, where possible, to exact quantum mechanical calculations and to conventional semiclassical calculations. It is found that in the case of backscattering the classical limit S-matrix method is able to almost exactly reproduce the quantum-mechanical S-matrix elements, and therefore the transition probabilities, even for projectiles as light as protons. The results also suggest that this approach should be a better approximation for heavy-ion multiple Coulomb excitation than earlier semiclassical methods, due to a more accurate description of the classical orbits in the electromagnetic field of the target nucleus. Calculations using this method indicate that the rotational excitation probabilities in the Coulomb-nuclear interference region should be very sensitive to the details of the potential at the surface of the nucleus, suggesting that heavy-ion rotational excitation could constitute a sensitive probe of the nuclear potential in this region. The application to other problems as well as the present limits of applicability of the formalism are also discussed

  14. [Application of Brownian dynamics to the description of transmembrane ion flow as exemplified by the chloride channel of glycine receptor].

    Science.gov (United States)

    Boronovskiĭ, S E; Nartsissov, Ia R

    2009-01-01

    Using the Brownian dynamics of the movement of hydrated ion in a viscous water solution, a mathematical model has been built, which describes the transport of charged particles through a single protein pore in a lipid membrane. The dependences of transmembrane ion currents on ion concentrations in solution have been obtained. It was shown that, if the geometry of a membrane pore is identical to that of the inner part of the glycine receptor channel and there is no ion selectivity, then the values of both chloride and sodium currents are not greater than 0.5 pA at the physiological concentrations of these ions. If local charge heterogeneity caused by charged amino acid residues of transmembrane protein segments is included into the model calculations, the chloride current increases to about 3.7 pA, which exceeds more than seven times the value for sodium ions under the conditions of the complex channel geometry in the range of physiological concentrations of ions in the solution. The model takes changes in the density of charge distribution both inside the channel and near the protein surface into account. The alteration of pore geometry can be also considered as a parameter at the researcher's option. Thus, the model appears as an effective tool for the description of transmembrane currents for other types of membrane channels.

  15. Quantum formalism for classical statistics

    Science.gov (United States)

    Wetterich, C.

    2018-06-01

    In static classical statistical systems the problem of information transport from a boundary to the bulk finds a simple description in terms of wave functions or density matrices. While the transfer matrix formalism is a type of Heisenberg picture for this problem, we develop here the associated Schrödinger picture that keeps track of the local probabilistic information. The transport of the probabilistic information between neighboring hypersurfaces obeys a linear evolution equation, and therefore the superposition principle for the possible solutions. Operators are associated to local observables, with rules for the computation of expectation values similar to quantum mechanics. We discuss how non-commutativity naturally arises in this setting. Also other features characteristic of quantum mechanics, such as complex structure, change of basis or symmetry transformations, can be found in classical statistics once formulated in terms of wave functions or density matrices. We construct for every quantum system an equivalent classical statistical system, such that time in quantum mechanics corresponds to the location of hypersurfaces in the classical probabilistic ensemble. For suitable choices of local observables in the classical statistical system one can, in principle, compute all expectation values and correlations of observables in the quantum system from the local probabilistic information of the associated classical statistical system. Realizing a static memory material as a quantum simulator for a given quantum system is not a matter of principle, but rather of practical simplicity.

  16. Zwitters: Particles between quantum and classical

    International Nuclear Information System (INIS)

    Wetterich, C.

    2012-01-01

    We describe both quantum particles and classical particles in terms of a classical statistical ensemble, with a probability distribution in phase space. By use of a wave function in phase space both can be treated in the same quantum formalism. Quantum particles are characterized by a specific choice of observables and time evolution of the probability density. Then interference and tunneling are found within classical statistics. Zwitters are (effective) one-particle states for which the time evolution interpolates between quantum and classical particles. Experimental bounds on a small parameter can test quantum mechanics. -- Highlights: ► Quantum particles can be described within classical statistics. ► Classical particles are formulated in quantum formalism. ► Zwitters interpolate between classical and quantum particles. ► Zwitters allow for quantitative tests of quantum mechanics. ► Zwitters could be effective one-particle descriptions of droplets.

  17. Classical Limit and Quantum Logic

    Science.gov (United States)

    Losada, Marcelo; Fortin, Sebastian; Holik, Federico

    2018-02-01

    The analysis of the classical limit of quantum mechanics usually focuses on the state of the system. The general idea is to explain the disappearance of the interference terms of quantum states appealing to the decoherence process induced by the environment. However, in these approaches it is not explained how the structure of quantum properties becomes classical. In this paper, we consider the classical limit from a different perspective. We consider the set of properties of a quantum system and we study the quantum-to-classical transition of its logical structure. The aim is to open the door to a new study based on dynamical logics, that is, logics that change over time. In particular, we appeal to the notion of hybrid logics to describe semiclassical systems. Moreover, we consider systems with many characteristic decoherence times, whose sublattices of properties become distributive at different times.

  18. Optimum Onager: The Classical Mechanics of a Classical Siege Engine

    Science.gov (United States)

    Denny, Mark

    2009-01-01

    The onager is a throwing weapon of classical antiquity, familiar to both the ancient Greeks and Romans. Here we analyze the dynamics of onager operation and derive the optimum angle for launching a projectile to its maximum range. There is plenty of scope for further considerations about increasing onager range, and so by thinking about how this…

  19. Classical algebraic chromodynamics

    International Nuclear Information System (INIS)

    Adler, S.L.

    1978-01-01

    I develop an extension of the usual equations of SU(n) chromodynamics which permits the consistent introduction of classical, noncommuting quark source charges. The extension involves adding a singlet gluon, giving a U(n) -based theory with outer product P/sup a/(u,v) = (1/2)(d/sup a/bc + if/sup a/bc)(u/sup b/v/sup c/ - v/sup b/u/sup c/) which obeys the Jacobi identity, inner product S (u,v) = (1/2)(u/sup a/v/sup a/ + v/sup a/u/sup a/), and with the n 2 gluon fields elevated to algebraic fields over the quark color charge C* algebra. I show that provided the color charge algebra satisfies the condition S (P (u,v),w) = S (u,P (v,w)) for all elements u,v,w of the algebra, all the standard derivations of Lagrangian chromodynamics continue to hold in the algebraic chromodynamics case. I analyze in detail the color charge algebra in the two-particle (qq, qq-bar, q-barq-bar) case and show that the above consistency condition is satisfied for the following unique (and, interestingly, asymmetric) choice of quark and antiquark charges: Q/sup a//sub q/ = xi/sup a/, Q/sup a//sub q/ = xi-bar/sup a/ + delta/sup a/0(n/2)/sup 3/2/1, with xi/sup a/xi/sup b/ = (1/2)(d/sup a/bc + if/sup a/bc) xi/sup c/, xi-bar/sup a/xi-bar/sup b/ = -(1/2)(d/sup a/bc - if/sup a/bc) xi-bar/sup c/. The algebraic structure of the two-particle U(n) force problem, when expressed on an appropriately diagonalized basis, leads for all n to a classical dynamics problem involving an ordinary SU(2) Yang-Mills field with uniquely specified classical source charges which are nonparallel in the color-singlet state. An explicit calculation shows that local algebraic U(n) gauge transformations lead only to a rigid global rotation of axes in the overlying classical SU(2) problem, which implies that the relative orientations of the classical source charges have physical significance

  20. Why irreversibility? The formulation of classical and quantum mechanics for nonintegrable systems

    International Nuclear Information System (INIS)

    Prigogine, I.

    1995-01-01

    Nonintegrable Poincare systems with a continuous spectrum lead to the appearance of diffusive terms in the frame of classical or quantum dynamics. These terms break time symmetry. They lead, therefore, to limitations to classical trajectory theory and of wave-function formalism. These diffusive terms correspond to well-defined classes of dynamical processes. The diffusive effects are amplified in situations corresponding to persistent interactions. As a result, we have to include, already, in the fundamental dynamical description the two basic aspects, probability and irreversibility, which are so conspicuous on the macroscopic level. We have to formulate both classical and quantum mechanics on the Liouville level of probability distributions. For integrable systems, we recover the usual formulation of classical or quantum mechanics. Instead of being primitive concepts, which cannot be further analyzed, trajectories and wave functions appear as special solutions of the Liouville-von Neumann equations. This extension of classical and quantum dynamics permits us to unify the two concepts of nature that we inherited from the nineteenth century, based, on the one hand, on dynamical time-reversible laws and, on the other, on an evolutionary view associated to entropy. It leads also to a unified formulation of quantum theory, avoiding the conventional dual structure based on Schroedinger's equation, on the one hand, and on the open-quotes collapseclose quotes of the wave function, on the other. A dynamical interpretation is given to processes such as decoherence or approach to equilibrium without any appeal to extra dynamic considerations. There is a striking parallelism between classical and quantum theory. For large Poincare systems (LPS), we have, in general, both a open-quotes collapseclose quotes of trajectories and of wave functions. In both cases, we need a generalized formulation of dynamics in terms of probability distributions or density matrices

  1. The Wigner representation of classical mechanics, quantization and classical limit

    International Nuclear Information System (INIS)

    Bolivar, A.O.

    2001-08-01

    Starting from the Liouvillian formulation of classical physics it is possible by means of a Fourier transform to introduce the Wigner representation and to derive an operator structure to classical mechanisms. The importance of this new representation lies on the fact that it turns out to be suitable route to establish a general method of quantization directly from the equations of motion without alluding to the existence of Hamiltonian and Lagrangian functions. Following this approach we quantize only the motion of a Browian particle with non-linear friction in the Markovian approximation - the thermal bath may be quantum or classical -, thus when the bath is classically described we obtain a master equation which reduces to Caldeira-Legget equation for the linear friction case, and when the reservoir is quantum we get an equation reducing to the one found by Caldeira et al. By neglecting the environmental influence we show that the system can be approximately described by equations of motion in terms of wave function, such as the Schrodinger-Langevin equation and equations of the Caldirola-Kanai type. Finally to make the present study self-consistent we evaluate the classical limit of these dynamical equations employing a new classical limiting method h/2π → 0. (author)

  2. The Wigner representation of classical mechanics, quantization and classical limit

    Energy Technology Data Exchange (ETDEWEB)

    Bolivar, A.O. [Centro Brasileiro de Pesquisas Fisicas (CBPF), Rio de Janeiro, RJ (Brazil)

    2001-08-01

    Starting from the Liouvillian formulation of classical physics it is possible by means of a Fourier transform to introduce the Wigner representation and to derive an operator structure to classical mechanisms. The importance of this new representation lies on the fact that it turns out to be suitable route to establish a general method of quantization directly from the equations of motion without alluding to the existence of Hamiltonian and Lagrangian functions. Following this approach we quantize only the motion of a Browian particle with non-linear friction in the Markovian approximation - the thermal bath may be quantum or classical -, thus when the bath is classically described we obtain a master equation which reduces to Caldeira-Legget equation for the linear friction case, and when the reservoir is quantum we get an equation reducing to the one found by Caldeira et al. By neglecting the environmental influence we show that the system can be approximately described by equations of motion in terms of wave function, such as the Schrodinger-Langevin equation and equations of the Caldirola-Kanai type. Finally to make the present study self-consistent we evaluate the classical limit of these dynamical equations employing a new classical limiting method h/2{pi} {yields} 0. (author)

  3. J. Genet. classic 101

    Indian Academy of Sciences (India)

    Journal of Genetics, Vol. 85, No. 2, August 2006. 101. Page 2. J. Genet. classic. 102. Journal of Genetics, Vol. 85, No. 2, August 2006. Page 3. J. Genet. classic. Journal of Genetics, Vol. 85, No. 2, August 2006. 103. Page 4. J. Genet. classic. 104. Journal of Genetics, Vol. 85, No. 2, August 2006. Page 5. J. Genet. classic.

  4. J. Genet. classic 37

    Indian Academy of Sciences (India)

    Unknown

    Journal of Genetics, Vol. 84, No. 1, April 2005. 37. Page 2. J. Genet. classic. Journal of Genetics, Vol. 84, No. 1, April 2005. 38. Page 3. J. Genet. classic. Journal of Genetics, Vol. 84, No. 1, April 2005. 39. Page 4. J. Genet. classic. Journal of Genetics, Vol. 84, No. 1, April 2005. 40. Page 5. J. Genet. classic. Journal of ...

  5. Hydrologic connections and dynamics of water movement in the classical Karst (Kras) Aquifer: evidence from frequent chemical and stable isotope sampling

    Science.gov (United States)

    Doctor, Daniel H.

    2008-01-01

    A review of past research on the hydrogeology of the Classical Karst (Kras) region and new information obtained from a two- year study using environmental tracers are presented in this paper. The main problems addressed are 1) the sources of water to the Kras aquifer resurgence zone-including the famous Timavo springs-under changing flow regimes; 2) a quantification of the storage volumes of the karst massif corresponding to flow regimes defined by hydrograph recessions of the Timavo springs; and 3) changing dynamics between deep phreatic conduit flow and shallow phreatic and epiphreatic storage within the aquifer resurgence zone as determined through changes in chemical and isotopic composition at springs and wells. Particular focus was placed on addressing the long-standing question of the influence of the Soca River on the ground waters of the aquifer resurgence zone. The results indicate that the alluvial aquifer supplied by the sinking of the Soca River on the northwestern edge of the massif contributes approximately 75% of the mean annual outflow to the smaller springs of the aquifer resurgence zone, and as much as 53% to the mean annual outflow of the Timavo springs. As a whole, the Soca River is estimated to contribute 56% of the average outflow of the Kras aquifer resurgence. The proportions of Soca River water increase under drier conditions, and decrease under wetter conditions. Time series analysis of oxygen stable isotope records indicate that the transit time of Soca River water to the Timavo springs, Sardos spring, and well B-4 is on the order of 1-2 months, depending on hydrological conditions. The total baseflow storage of the Timavo springs is estimated to be 518 million m3, and represents 88.5% of the storage capacity estimated for all flow regimes of the springs. The ratio of baseflow storage volume to the average annual volume discharged at the Timavo springs is 0.54. The Reka River sinking in Slovenia supplies substantial allogenic recharge to

  6. Classical approach in atomic physics

    International Nuclear Information System (INIS)

    Solov'ev, E.A.

    2011-01-01

    The application of a classical approach to various quantum problems - the secular perturbation approach to quantization of a hydrogen atom in external fields and a helium atom, the adiabatic switching method for calculation of a semiclassical spectrum of a hydrogen atom in crossed electric and magnetic fields, a spontaneous decay of excited states of a hydrogen atom, Gutzwiller's approach to Stark problem, long-lived excited states of a helium atom discovered with the help of Poincare section, inelastic transitions in slow and fast electron-atom and ion-atom collisions - is reviewed. Further, a classical representation in quantum theory is discussed. In this representation the quantum states are treated as an ensemble of classical states. This approach opens the way to an accurate description of the initial and final states in classical trajectory Monte Carlo (CTMC) method and a purely classical explanation of tunneling phenomenon. The general aspects of the structure of the semiclassical series such as renormalization group symmetry, criterion of accuracy and so on are reviewed as well. (author)

  7. Mechanical Systems, Classical Models

    CERN Document Server

    Teodorescu, Petre P

    2009-01-01

    This third volume completes the Work Mechanical Systems, Classical Models. The first two volumes dealt with particle dynamics and with discrete and continuous mechanical systems. The present volume studies analytical mechanics. Topics like Lagrangian and Hamiltonian mechanics, the Hamilton-Jacobi method, and a study of systems with separate variables are thoroughly discussed. Also included are variational principles and canonical transformations, integral invariants and exterior differential calculus, and particular attention is given to non-holonomic mechanical systems. The author explains in detail all important aspects of the science of mechanics, regarded as a natural science, and shows how they are useful in understanding important natural phenomena and solving problems of interest in applied and engineering sciences. Professor Teodorescu has spent more than fifty years as a Professor of Mechanics at the University of Bucharest and this book relies on the extensive literature on the subject as well as th...

  8. Classical region of a trapped Bose gas

    Energy Technology Data Exchange (ETDEWEB)

    Blakie, P Blair [Jack Dodd Centre for Photonics and Ultra-Cold Atoms, University of Otago, Dunedin (New Zealand); Davis, Matthew J [ARC Centre of Excellence for Quantum-Atom Optics, School of Physical Sciences, University of Queensland, Brisbane, QLD 4072 (Australia)

    2007-06-14

    The classical region of a Bose gas consists of all single particle modes that have a high average occupation and are well described by a classical field. Highly occupied modes only occur in massive Bose gases at ultra-cold temperatures, in contrast to the photon case where there are highly occupied modes at all temperatures. For the Bose gas the number of these modes is dependent on the temperature, the total number of particles and their interaction strength. In this paper, we characterize the classical region of a harmonically trapped Bose gas over a wide parameter regime. We use a Hartree-Fock approach to account for the effects of interactions, which we observe to significantly change the classical region as compared to the idealized case. We compare our results to full classical field calculations and show that the Hartree-Fock approach provides a qualitatively accurate description of a classical region for the interacting gas.

  9. On the hypothesis that quantum mechanism manifests classical mechanics: Numerical approach to the correspondence in search of quantum chaos

    International Nuclear Information System (INIS)

    Lee, Sang-Bong.

    1993-09-01

    Quantum manifestation of classical chaos has been one of the extensively studied subjects for more than a decade. Yet clear understanding of its nature still remains to be an open question partly due to the lack of a canonical definition of quantum chaos. The classical definition seems to be unsuitable in quantum mechanics partly because of the Heisenberg quantum uncertainty. In this regard, quantum chaos is somewhat misleading and needs to be clarified at the very fundamental level of physics. Since it is well known that quantum mechanics is more fundamental than classical mechanics, the quantum description of classically chaotic nature should be attainable in the limit of large quantum numbers. The focus of my research, therefore, lies on the correspondence principle for classically chaotic systems. The chaotic damped driven pendulum is mainly studied numerically using the split operator method that solves the time-dependent Schroedinger equation. For classically dissipative chaotic systems in which (multi)fractal strange attractors often emerge, several quantum dissipative mechanisms are also considered. For instance, Hoover's and Kubo-Fox-Keizer's approaches are studied with some computational analyses. But the notion of complex energy with non-Hermiticity is extensively applied. Moreover, the Wigner and Husimi distribution functions are examined with an equivalent classical distribution in phase-space, and dynamical properties of the wave packet in configuration and momentum spaces are also explored. The results indicate that quantum dynamics embraces classical dynamics although the classicalquantum correspondence fails to be observed in the classically chaotic regime. Even in the semi-classical limits, classically chaotic phenomena would eventually be suppressed by the quantum uncertainty

  10. The front form of relativistic Lagrangian dynamics in the two-dimensional space-time and its connection with the Hamiltonian description

    International Nuclear Information System (INIS)

    Sokolov, S.N.; Tret'yak, V.I.

    1985-01-01

    The Lagrangian relativistic theory in the two-dimensional space-time in the front form of dynamics is formulated and its connections with the predictive mechanics, with the Hamiltonian description, and with the Fokker-type action theory are established. The relations are found in a closed form without using formal expansions. The existence of mathematical limitations on a magnitude of Lagrangians of two-particle interactions is shown

  11. Quantum remnants in the classical limit

    International Nuclear Information System (INIS)

    Kowalski, A.M.; Plastino, A.

    2016-01-01

    We analyze here the common features of two dynamical regimes: a quantum and a classical one. We deal with a well known semi-classic system in its route towards the classical limit, together with its purely classic counterpart. We wish to ascertain i) whether some quantum remnants can be found in the classical limit and ii) the details of the quantum-classic transition. The so-called mutual information is the appropriate quantifier for this task. Additionally, we study the Bandt–Pompe's symbolic patterns that characterize dynamical time series (representative of the semi-classical system under scrutiny) in their evolution towards the classical limit. - Highlights: • We investigate the classical limit (CL) of a well known semi classical model. • The study is made by reference to the Bandt Pompe symbolic approach. • The number and type of associated symbols changes as one proceeds towards the CL. • We ascertain which symbols pertaining to the quantum zone remain in the CL.

  12. Quantum remnants in the classical limit

    Energy Technology Data Exchange (ETDEWEB)

    Kowalski, A.M., E-mail: kowalski@fisica.unlp.edu.ar [Instituto de Física (IFLP-CCT-Conicet), Universidad Nacional de La Plata, C.C. 727, 1900 La Plata (Argentina); Comision de Investigaciones Científicas (CIC) (Argentina); Plastino, A., E-mail: plastino@fisica.unlp.edu.ar [Instituto de Física (IFLP-CCT-Conicet), Universidad Nacional de La Plata, C.C. 727, 1900 La Plata (Argentina); Argentina' s National Research Council (CONICET) (Argentina); SThAR, EPFL Innovation Park, Lausanne (Switzerland)

    2016-09-16

    We analyze here the common features of two dynamical regimes: a quantum and a classical one. We deal with a well known semi-classic system in its route towards the classical limit, together with its purely classic counterpart. We wish to ascertain i) whether some quantum remnants can be found in the classical limit and ii) the details of the quantum-classic transition. The so-called mutual information is the appropriate quantifier for this task. Additionally, we study the Bandt–Pompe's symbolic patterns that characterize dynamical time series (representative of the semi-classical system under scrutiny) in their evolution towards the classical limit. - Highlights: • We investigate the classical limit (CL) of a well known semi classical model. • The study is made by reference to the Bandt Pompe symbolic approach. • The number and type of associated symbols changes as one proceeds towards the CL. • We ascertain which symbols pertaining to the quantum zone remain in the CL.

  13. Differential formalism aspects of the gauge classical theories

    International Nuclear Information System (INIS)

    Stedile, E.

    1982-01-01

    The classical aspects of the gauge theories are shown using differential geometry as fundamental tool. Somme comments are done about Maxwell Electro-dynamics, classical Yang-Mills and gravitation theories. (L.C.) [pt

  14. Classical and Quantum Chaos in Atom Optics

    OpenAIRE

    Saif, Farhan

    2006-01-01

    The interaction of an atom with an electromagnetic field is discussed in the presence of a time periodic external modulating force. It is explained that a control on atom by electromagnetic fields helps to design the quantum analog of classical optical systems. In these atom optical systems chaos may appear at the onset of external fields. The classical and quantum chaotic dynamics is discussed, in particular in an atom optics Fermi accelerator. It is found that the quantum dynamics exhibits ...

  15. J. Genet. classic 235

    Indian Academy of Sciences (India)

    Unknown

    Journal of Genetics, Vol. 83, No. 3, December 2004. 235. Page 2. J. Genet. classic. Journal of Genetics, Vol. 83, No. 3, December 2004. 236. Page 3. J. Genet. classic. Journal of Genetics, Vol. 83, No. 3, December 2004. 237. Page 4. J. Genet. classic. Journal of Genetics, Vol. 83, No. 3, December 2004. 238. Page 5 ...

  16. X-Ray, UV and Optical Observations of Classical Cepheids: New Insights into Cepheid Evolution, and the Heating and Dynamics of Their Atmospheres

    OpenAIRE

    Engle, Scott G.; Guinan, Edward F.

    2012-01-01

    To broaden the understanding of classical Cepheid structure, evolution and atmospheres, we have extended our continuing secret lives of Cepheids program by obtaining XMM/Chandra X-ray observations, and Hubble space telescope (HST) / cosmic origins spectrograph (COS) FUV-UV spectra of the bright, nearby Cepheids Polaris, {\\delta} Cep and {\\beta} Dor. Previous studies made with the international ultraviolet explorer (IUE) showed a limited number of UV emission lines in Cepheids. The well-known ...

  17. Dynamics of ions in the selectivity filter of the KcsA channel: Towards a coupled Brownian particle description

    OpenAIRE

    Cosseddu, Salvatore M.; Khovanov, Igor A.; Allen, Michael P.; Rodger, P. M.; Luchinsky, Dmitry G.; McClintock, Peter V. E.

    2013-01-01

    The statistical and dynamical properties of ions in the selectivity filter of the KcsA ion channel are considered on the basis of molecular dynamics (MD) simulations of the KcsA protein embedded in a lipid membrane surrounded by an ionic solution. A new approach to the derivation of a Brownian dynamics (BD) model of ion permeation through the filter is discussed, based on unbiased MD simulations. It is shown that depending on additional assumptions, ion’s dynamics can be described either by u...

  18. Gauge-fields and integrated quantum-classical theory

    International Nuclear Information System (INIS)

    Stapp, H.P.

    1986-01-01

    Physical situations in which quantum systems communicate continuously to their classically described environment are not covered by contemporary quantum theory, which requires a temporary separation of quantum degrees of freedom from classical ones. A generalization would be needed to cover these situations. An incomplete proposal is advanced for combining the quantum and classical degrees of freedom into a unified objective description. It is based on the use of certain quantum-classical structures of light that arise from gauge invariance to coordinate the quantum and classical degrees of freedom. Also discussed is the question of where experimenters should look to find phenomena pertaining to the quantum-classical connection. 17 refs

  19. Dynamical effects in non-relativistic description of N-N interaction using Faddeev solution for 3-q nucleon

    International Nuclear Information System (INIS)

    Silvestre-Brac, B.; Jain, A.K.; Gignoux, C.

    1983-11-01

    A formalism has been developed to treat the two nucleon behaviour with the incorporation of 3-quark dynamics from Faddeev equations. This formalism in which six quark hamiltonian is decomposed in terms of nucleons internal hamiltonians and internucleon q-q interaction permits us to treat the nucleon internal dynamics properly. The short distance N-N behaviour has been described very well

  20. Self-Consistent System of Equations for a Kinetic Description of the Low-Pressure Discharges Accounting for the Nonlocal and Collisionless Electron Dynamics

    International Nuclear Information System (INIS)

    Kaganovich, Igor D.; Polomarov, Oleg

    2003-01-01

    In low-pressure discharges, when the electron mean free path is larger or comparable with the discharge length, the electron dynamics is essentially non-local. Moreover, the electron energy distribution function (EEDF) deviates considerably from a Maxwellian. Therefore, an accurate kinetic description of the low-pressure discharges requires knowledge of the non-local conductivity operator and calculation of the non-Maxwellian EEDF. The previous treatments made use of simplifying assumptions: a uniform density profile and a Maxwellian EEDF. In the present study a self-consistent system of equations for the kinetic description of nonlocal, non-uniform, nearly collisionless plasmas of low-pressure discharges is derived. It consists of the nonlocal conductivity operator and the averaged kinetic equation for calculation of the non-Maxwellian EEDF. The importance of accounting for the non-uniform plasma density profile on both the current density profile and the EEDF is demonstrated

  1. Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering

    Science.gov (United States)

    Martinek, Tomas; Duboué-Dijon, Elise; Timr, Štěpán; Mason, Philip E.; Baxová, Katarina; Fischer, Henry E.; Schmidt, Burkhard; Pluhařová, Eva; Jungwirth, Pavel

    2018-06-01

    We present a combination of force field and ab initio molecular dynamics simulations together with neutron scattering experiments with isotopic substitution that aim at characterizing ion hydration and pairing in aqueous calcium chloride and formate/acetate solutions. Benchmarking against neutron scattering data on concentrated solutions together with ion pairing free energy profiles from ab initio molecular dynamics allows us to develop an accurate calcium force field which accounts in a mean-field way for electronic polarization effects via charge rescaling. This refined calcium parameterization is directly usable for standard molecular dynamics simulations of processes involving this key biological signaling ion.

  2. Quasi-classical trajectory approach to the O(1D)+HBr→OH+Br reaction stereo-dynamics on X1A' potential energy surface

    International Nuclear Information System (INIS)

    Li Hong; Zheng Bin; Yin Ji-Qing; Meng Qing-Tian

    2011-01-01

    The vector properties of reaction O( 1 D)+HBr→OH+Br on the potential energy surface (PES) of X 1 A' ground singlet state are studied by using the quasi-classical trajectory (QCT) theory. The polarization-dependent differential cross sections (PDDCSs), the average rotational alignment factor 2 (j' · k)>, as well as the distributions reflecting vector correlations are also computed. The analysis of the results shows that the alignment and the orientation distribution of the rotation angular momentum vector of product molecule OH is influenced by both the effect of heavy—light—heavy (HLH) type mass combination and the deep well of PES. (atomic and molecular physics)

  3. Mixed quantum-classical electrodynamics: Understanding spontaneous decay and zero-point energy

    Science.gov (United States)

    Li, Tao E.; Nitzan, Abraham; Sukharev, Maxim; Martinez, Todd; Chen, Hsing-Ta; Subotnik, Joseph E.

    2018-03-01

    The dynamics of an electronic two-level system coupled to an electromagnetic field are simulated explicitly for one- and three-dimensional systems through semiclassical propagation of the Maxwell-Liouville equations. We consider three flavors of mixed quantum-classical dynamics: (i) the classical path approximation (CPA), (ii) Ehrenfest dynamics, and (iii) symmetrical quasiclassical (SQC) dynamics. Our findings are as follows: (i) The CPA fails to recover a consistent description of spontaneous emission, (ii) a consistent "spontaneous" emission can be obtained from Ehrenfest dynamics, provided that one starts in an electronic superposition state, and (iii) spontaneous emission is always obtained using SQC dynamics. Using the SQC and Ehrenfest frameworks, we further calculate the dynamics following an incoming pulse, but here we find very different responses: SQC and Ehrenfest dynamics deviate sometimes strongly in the calculated rate of decay of the transient excited state. Nevertheless, our work confirms the earlier observations by Miller [J. Chem. Phys. 69, 2188 (1978), 10.1063/1.436793] that Ehrenfest dynamics can effectively describe some aspects of spontaneous emission and highlights interesting possibilities for studying light-matter interactions with semiclassical mechanics.

  4. Classicality in quantum mechanics

    International Nuclear Information System (INIS)

    Dreyer, Olaf

    2007-01-01

    In this article we propose a solution to the measurement problem in quantum mechanics. We point out that the measurement problem can be traced to an a priori notion of classicality in the formulation of quantum mechanics. If this notion of classicality is dropped and instead classicality is defined in purely quantum mechanical terms the measurement problem can be avoided. We give such a definition of classicality. It identifies classicality as a property of large quantum system. We show how the probabilistic nature of quantum mechanics is a result of this notion of classicality. We also comment on what the implications of this view are for the search of a quantum theory of gravity

  5. Classicality in quantum mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Dreyer, Olaf [Theoretical Physics, Blackett Laboratory, Imperial College London, London, SW7 2AZ (United Kingdom)

    2007-05-15

    In this article we propose a solution to the measurement problem in quantum mechanics. We point out that the measurement problem can be traced to an a priori notion of classicality in the formulation of quantum mechanics. If this notion of classicality is dropped and instead classicality is defined in purely quantum mechanical terms the measurement problem can be avoided. We give such a definition of classicality. It identifies classicality as a property of large quantum system. We show how the probabilistic nature of quantum mechanics is a result of this notion of classicality. We also comment on what the implications of this view are for the search of a quantum theory of gravity.

  6. Qualitative and quantitative descriptions of glenohumeral motion.

    Science.gov (United States)

    Hill, A M; Bull, A M J; Wallace, A L; Johnson, G R

    2008-02-01

    Joint modelling plays an important role in qualitative and quantitative descriptions of both normal and abnormal joints, as well as predicting outcomes of alterations to joints in orthopaedic practice and research. Contemporary efforts in modelling have focussed upon the major articulations of the lower limb. Well-constrained arthrokinematics can form the basis of manageable kinetic and dynamic mathematical predictions. In order to contain computation of shoulder complex modelling, glenohumeral joint representations in both limited and complete shoulder girdle models have undergone a generic simplification. As such, glenohumeral joint models are often based upon kinematic descriptions of inadequate degrees of freedom (DOF) for clinical purposes and applications. Qualitative descriptions of glenohumeral motion range from the parody of a hinge joint to the complex realism of a spatial joint. In developing a model, a clear idea of intention is required in order to achieve a required application. Clinical applicability of a model requires both descriptive and predictive output potentials, and as such, a high level of validation is required. Without sufficient appreciation of the clinical intention of the arthrokinematic foundation to a model, error is all too easily introduced. Mathematical description of joint motion serves to quantify all relevant clinical parameters. Commonly, both the Euler angle and helical (screw) axis methods have been applied to the glenohumeral joint, although concordance between these methods and classical anatomical appreciation of joint motion is limited, resulting in miscommunication between clinician and engineer. Compounding these inconsistencies in motion quantification is gimbal lock and sequence dependency.

  7. Classical, Semi-classical and Quantum Noise

    CERN Document Server

    Poor, H; Scully, Marlan

    2012-01-01

    David Middleton was a towering figure of 20th Century engineering and science and one of the founders of statistical communication theory. During the second World War, the young David Middleton, working with Van Fleck, devised the notion of the matched filter, which is the most basic method used for detecting signals in noise. Over the intervening six decades, the contributions of Middleton have become classics. This collection of essays by leading scientists, engineers and colleagues of David are in his honor and reflect the wide  influence that he has had on many fields. Also included is the introduction by Middleton to his forthcoming book, which gives a wonderful view of the field of communication, its history and his own views on the field that he developed over the past 60 years. Focusing on classical noise modeling and applications, Classical, Semi-Classical and Quantum Noise includes coverage of statistical communication theory, non-stationary noise, molecular footprints, noise suppression, Quantum e...

  8. Chemical reaction dynamics of Rydberg atoms with neutral molecules: A comparison of molecular-beam and classical trajectory results for the H(n)+D2→HD+D(n') reaction

    International Nuclear Information System (INIS)

    Song Hui; Dai Dongxu; Wu Guorong; Wang, C.-C.; Harich, Steven A.; Hayes, Michael Y.; Wang Xiuyan; Gerlich, Dieter; Yang Xueming; Skodje, Rex T.

    2005-01-01

    Recent molecular-beam experiments have probed the dynamics of the Rydberg-atom reaction, H(n)+D 2 →HD+D(n) at low collision energies. It was discovered that the rotationally resolved product distribution was remarkably similar to a much more limited data set obtained at a single scattering angle for the ion-molecule reaction H + +D 2 →D + +HD. The equivalence of these two problems would be consistent with the Fermi-independent-collider model (electron acting as a spectator) and would provide an important new avenue for the study of ion-molecule reactions. In this work, we employ a classical trajectory calculation on the ion-molecule reaction to facilitate a more extensive comparison between the two systems. The trajectory simulations tend to confirm the equivalence of the ion+molecule dynamics to that for the Rydberg-atom+molecule system. The theory reproduces the close relationship of the two experimental observations made previously. However, some differences between the Rydberg-atom experiments and the trajectory simulations are seen when comparisons are made to a broader data set. In particular, the angular distribution of the differential cross section exhibits more asymmetry in the experiment than in the theory. The potential breakdown of the classical model is discussed. The role of the 'spectator' Rydberg electron is addressed and several crucial issues for future theoretical work are brought out

  9. A molecular dynamics study of intramolecular proton transfer reaction of malonaldehyde in solution based upon a mixed quantum-classical approximation. II. Proton transfer reaction in non-polar solvent

    Science.gov (United States)

    Kojima, H.; Yamada, A.; Okazaki, S.

    2015-05-01

    The intramolecular proton transfer reaction of malonaldehyde in neon solvent has been investigated by mixed quantum-classical molecular dynamics (QCMD) calculations and fully classical molecular dynamics (FCMD) calculations. Comparing these calculated results with those for malonaldehyde in water reported in Part I [A. Yamada, H. Kojima, and S. Okazaki, J. Chem. Phys. 141, 084509 (2014)], the solvent dependence of the reaction rate, the reaction mechanism involved, and the quantum effect therein have been investigated. With FCMD, the reaction rate in weakly interacting neon is lower than that in strongly interacting water. However, with QCMD, the order of the reaction rates is reversed. To investigate the mechanisms in detail, the reactions were categorized into three mechanisms: tunneling, thermal activation, and barrier vanishing. Then, the quantum and solvent effects were analyzed from the viewpoint of the reaction mechanism focusing on the shape of potential energy curve and its fluctuations. The higher reaction rate that was found for neon in QCMD compared with that found for water solvent arises from the tunneling reactions because of the nearly symmetric double-well shape of the potential curve in neon. The thermal activation and barrier vanishing reactions were also accelerated by the zero-point energy. The number of reactions based on these two mechanisms in water was greater than that in neon in both QCMD and FCMD because these reactions are dominated by the strength of solute-solvent interactions.

  10. Time Dependent Density Functional Theory description of giant resonances in transition metal complexes: The photoionization dynamics of Cr(CO)6

    International Nuclear Information System (INIS)

    Stener, M.; Fronzoni, G.; Decleva, P.

    2009-01-01

    The photoionization dynamics of Cr(CO) 6 has been calculated at the TDDFT level, employing a basis set of multicentric B-spline functions with the explicit treatment of the photoelectron continuum. The cross section and the asymmetry parameter profiles of all the valence orbitals have been considered and compared with the available experimental data. The most interesting spectral feature is the intense autoionization resonance Cr 3p → Cr 3d observed in the experiment of band A, which is very well reproduced by present calculation at the TDDFT level. Other observed spectral features have been ascribed to shape resonances and assigned according to the dipole-prepared continuum orbital nature. The present TDDFT scheme proves accurate and practicable on large and complex systems containing transition metal compounds, for the description and the interpretation of the photoionization dynamics.

  11. Classical and quantum chaos in atom optics

    International Nuclear Information System (INIS)

    Saif, Farhan

    2005-01-01

    The interaction of an atom with an electro-magnetic field is discussed in the presence of a time periodic external modulating force. It is explained that a control on atom by electro-magnetic fields helps to design the quantum analog of classical optical systems. In these atom optical systems chaos may appear at the onset of external fields. The classical and quantum chaotic dynamics is discussed, in particular in an atom optics Fermi accelerator. It is found that the quantum dynamics exhibits dynamical localization and quantum recurrences

  12. The restaurant at the end of the random walk: recent developments in the description of anomalous transport by fractional dynamics

    International Nuclear Information System (INIS)

    Metzler, Ralf; Klafter, Joseph

    2004-01-01

    Fractional dynamics has experienced a firm upswing during the past few years, having been forged into a mature framework in the theory of stochastic processes. A large number of research papers developing fractional dynamics further, or applying it to various systems have appeared since our first review article on the fractional Fokker-Planck equation (Metzler R and Klafter J 2000a, Phys. Rep. 339 1-77). It therefore appears timely to put these new works in a cohesive perspective. In this review we cover both the theoretical modelling of sub- and superdiffusive processes, placing emphasis on superdiffusion, and the discussion of applications such as the correct formulation of boundary value problems to obtain the first passage time density function. We also discuss extensively the occurrence of anomalous dynamics in various fields ranging from nanoscale over biological to geophysical and environmental systems. (topical review)

  13. Similarities in the dynamical behavior across the classical peak effect and the second magnetization peak in single crystals of 2H-NbSe2

    International Nuclear Information System (INIS)

    Thakur, A.D.; Ramakrishnan, S.; Grover, A.K.; Chandrasekhar Rao, T.V.; Uji, S.; Terashima, T.; Higgins, M.J.

    2005-01-01

    The classical peak effect (CPE) and the second magnetization peak (SMP) are two distinct anomalies in critical current of superconductors. A nascent pinned single crystal sample of 2HNbSe 2 (T c (0) ∼7.2 K) shows only the sharp CPE. In a moderately pinned sample (T c (0) ∼6 K), the sharp CPE broadens with the addition of characteristic structure (stepwise amorphization) between the onset and the peak positions of the CPE. Also, there emerges another anomalous peak akin to SMP prior to the CPE. We have looked at samples of 2H-NbSe 2 with intermediate levels of quenched random pinning (T c (0) ∼ 7.1 K) and successfully explored the two peaks down to 50 mK. (author)

  14. Li+ solvation and kinetics of Li+-BF4-/PF6- ion pairs in ethylene carbonate. A molecular dynamics study with classical rate theories

    Science.gov (United States)

    Chang, Tsun-Mei; Dang, Liem X.

    2017-10-01

    Using our polarizable force-field models and employing classical rate theories of chemical reactions, we examine the ethylene carbonate (EC) exchange process between the first and second solvation shells around Li+ and the dissociation kinetics of ion pairs Li+-[BF4] and Li+-[PF6] in this solvent. We calculate the exchange rates using transition state theory and correct them with transmission coefficients computed by the reactive flux, Impey, Madden, and McDonald approaches, and Grote-Hynes theory. We found that the residence times of EC around Li+ ions varied from 60 to 450 ps, depending on the correction method used. We found that the relaxation times changed significantly from Li+-[BF4] to Li+-[PF6] ion pairs in EC. Our results also show that, in addition to affecting the free energy of dissociation in EC, the anion type also significantly influences the dissociation kinetics of ion pairing.

  15. Principles of classical statistical mechanics: A perspective from the notion of complementarity

    International Nuclear Information System (INIS)

    Velazquez Abad, Luisberis

    2012-01-01

    Quantum mechanics and classical statistical mechanics are two physical theories that share several analogies in their mathematical apparatus and physical foundations. In particular, classical statistical mechanics is hallmarked by the complementarity between two descriptions that are unified in thermodynamics: (i) the parametrization of the system macrostate in terms of mechanical macroscopic observablesI=(I i ), and (ii) the dynamical description that explains the evolution of a system towards the thermodynamic equilibrium. As expected, such a complementarity is related to the uncertainty relations of classical statistical mechanics ΔI i Δη i ≥k. Here, k is the Boltzmann constant, η i =∂S(I|θ)/∂I i are the restituting generalized forces derived from the entropy S(I|θ) of a closed system, which is found in an equilibrium situation driven by certain control parameters θ=(θ α ). These arguments constitute the central ingredients of a reformulation of classical statistical mechanics from the notion of complementarity. In this new framework, Einstein postulate of classical fluctuation theory dp(I|θ)∼exp[S(I|θ)/k]dI appears as the correspondence principle between classical statistical mechanics and thermodynamics in the limit k→0, while the existence of uncertainty relations can be associated with the non-commuting character of certain operators. - Highlights: ► There exists a direct analogy between quantum and classical statistical mechanics. ► Statistical form of Le Chatellier principle leads to the uncertainty principle. ► Einstein postulate is simply the correspondence principle. ► Complementary quantities are associated with non-commuting operators.

  16. The Application of Dynamic Assessment in People Communicating at a Prelinguistic Level: A Descriptive Review of the Literature

    Science.gov (United States)

    Boers, Erika; Janssen, Marleen J.; Minnaert, Alexander E. M. G.; Ruijssenaars, Wied A. J. J. M.

    2013-01-01

    Many people with severe disabilities face difficulties communicating with their communication partners and rely primarily on prelinguistic communication. It is accepted that dynamic assessment can play an important role in improving communication and in measuring a person's ability to learn new communicative skills. Less is known, however, about…

  17. Classical spins in superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Shiba, H [Tokyo Univ.; Maki, K

    1968-08-01

    It is shown that there exists a localized excited state in the energy gap in a superconductor with a classical spin. At finite concentration localized excited states around classical spins form an impurity band. The process of growth of the impurity band and its effects on observable quantities are investigated.

  18. Fermions from classical statistics

    International Nuclear Information System (INIS)

    Wetterich, C.

    2010-01-01

    We describe fermions in terms of a classical statistical ensemble. The states τ of this ensemble are characterized by a sequence of values one or zero or a corresponding set of two-level observables. Every classical probability distribution can be associated to a quantum state for fermions. If the time evolution of the classical probabilities p τ amounts to a rotation of the wave function q τ (t)=±√(p τ (t)), we infer the unitary time evolution of a quantum system of fermions according to a Schroedinger equation. We establish how such classical statistical ensembles can be mapped to Grassmann functional integrals. Quantum field theories for fermions arise for a suitable time evolution of classical probabilities for generalized Ising models.

  19. Classical field approach to quantum weak measurements.

    Science.gov (United States)

    Dressel, Justin; Bliokh, Konstantin Y; Nori, Franco

    2014-03-21

    By generalizing the quantum weak measurement protocol to the case of quantum fields, we show that weak measurements probe an effective classical background field that describes the average field configuration in the spacetime region between pre- and postselection boundary conditions. The classical field is itself a weak value of the corresponding quantum field operator and satisfies equations of motion that extremize an effective action. Weak measurements perturb this effective action, producing measurable changes to the classical field dynamics. As such, weakly measured effects always correspond to an effective classical field. This general result explains why these effects appear to be robust for pre- and postselected ensembles, and why they can also be measured using classical field techniques that are not weak for individual excitations of the field.

  20. Non-reversible evolution of quantum chaotic system. Kinetic description

    International Nuclear Information System (INIS)

    Chotorlishvili, L.; Skrinnikov, V.

    2008-01-01

    It is well known that the appearance of non-reversibility in classical chaotic systems is connected with a local instability of phase trajectories relatively to a small change of initial conditions and parameters of the system. Classical chaotic systems reveal an exponential sensitivity to these changes. This leads to an exponential growth of initial error with time, and as the result after the statistical averaging over this error, the dynamics of the system becomes non-reversible. In spite of this, the question about the origin of non-reversibility in quantum case remains actual. The point is that the classical notion of instability of phase trajectories loses its sense during quantum consideration. The current work is dedicated to the clarification of the origin of non-reversibility in quantum chaotic systems. For this purpose we study a non-stationary dynamics of the chaotic quantum system. By analogy with classical chaos, we consider an influence of a small unavoidable error of the parameter of the system on the non-reversibility of the dynamics. It is shown in the Letter that due to the peculiarity of chaotic quantum systems, the statistical averaging over the small unavoidable error leads to the non-reversible transition from the pure state into the mixed one. The second part of the Letter is dedicated to the kinematic description of the chaotic quantum-mechanical system. Using the formalism of superoperators, a muster kinematic equation for chaotic quantum system was obtained from Liouville equation under a strict mathematical consideration

  1. Takagi-Taupin description of x-ray dynamical diffraction from diffractive optics with large numerical aperture

    International Nuclear Information System (INIS)

    Yan Hanfei; Maser, Joerg; Macrander, Albert; Shen Qun; Vogt, Stefan; Stephenson, G. Brian; Kang, Hyon Chol

    2007-01-01

    We present a formalism of x-ray dynamical diffraction from volume diffractive optics with large numerical aperture and high aspect ratio, in an analogy to the Takagi-Taupin equations [Acta Crystallogr. 15, 1311 (1962); Bull. Soc. Fr. Mineral. Crystallogr. 87, 469 (1964)] for strained single crystals. We derive a set of basic equations for dynamical diffraction from volume diffractive optics, which enable us to study the focusing property of these optics with various grating profiles. We study volume diffractive optics that satisfy the Bragg condition to various degrees, namely, flat, tilted, and wedged geometries, and derive the curved geometries required for ultimate focusing. We show that the curved geometries satisfy both the Bragg condition everywhere and phase requirement for point focusing and effectively focus hard x rays to a scale close to the wavelength. Our calculations were made for an x-ray wavelength of 0.064 nm (19.5 keV)

  2. Dynamic simulation of a circulating fluidized bed boiler system part I: Description of the dynamic system and transient behavior of sub-models

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Seong Il; Choi, Sang Min; Yang, Jong In [Dept. of Mechanical Engineering, Korea Advanced Institute of Science and Technology, Daejeon (Korea, Republic of)

    2016-12-15

    Dynamic performance simulation of a CFB boiler in a commercial-scale power plant is reported. The boiler system was modeled by a finite number of heat exchanger units, which are sub-grouped into the gas-solid circulation loop, the water-steam circulation loop, and the inter-connected heat exchangers blocks of the boiler. This dynamic model is an extension from the previously reported performance simulation model, which was designed to simulate static performance of the same power plant, where heat and mass for each of the heat exchanger units were balanced for the inter-connected heat exchanger network among the fuel combustion system and the water-steam system. Dynamic performance simulation was achieved by calculating the incremental difference from the previous time step, and progressing for the next time step. Additional discretization of the heat exchanger blocks was necessary to accommodate the dynamic response of the water evaporation and natural circulation as well as the transient response of the metal temperature of the heat exchanger elements. Presentation of the simulation modeling is organized into two parts; system configuration of the model plant and the general approach of the simulation are presented along with the transient behavior of the sub-models in Part I. Dynamic sub-models were integrated in terms of the mass flow and the heat transfer for simulating the CFB boiler system. Dynamic simulation for the open loop response was performed to check the integrated system of the water-steam loop and the solid-gas loop of the total boiler system. Simulation of the total boiler system which includes the closed-loop control system blocks is presented in the following Part II.

  3. Dynamic simulation of a circulating fluidized bed boiler system part I: Description of the dynamic system and transient behavior of sub-models

    International Nuclear Information System (INIS)

    Kim, Seong Il; Choi, Sang Min; Yang, Jong In

    2016-01-01

    Dynamic performance simulation of a CFB boiler in a commercial-scale power plant is reported. The boiler system was modeled by a finite number of heat exchanger units, which are sub-grouped into the gas-solid circulation loop, the water-steam circulation loop, and the inter-connected heat exchangers blocks of the boiler. This dynamic model is an extension from the previously reported performance simulation model, which was designed to simulate static performance of the same power plant, where heat and mass for each of the heat exchanger units were balanced for the inter-connected heat exchanger network among the fuel combustion system and the water-steam system. Dynamic performance simulation was achieved by calculating the incremental difference from the previous time step, and progressing for the next time step. Additional discretization of the heat exchanger blocks was necessary to accommodate the dynamic response of the water evaporation and natural circulation as well as the transient response of the metal temperature of the heat exchanger elements. Presentation of the simulation modeling is organized into two parts; system configuration of the model plant and the general approach of the simulation are presented along with the transient behavior of the sub-models in Part I. Dynamic sub-models were integrated in terms of the mass flow and the heat transfer for simulating the CFB boiler system. Dynamic simulation for the open loop response was performed to check the integrated system of the water-steam loop and the solid-gas loop of the total boiler system. Simulation of the total boiler system which includes the closed-loop control system blocks is presented in the following Part II

  4. New mechanism for bubble nucleation: Classical transitions

    International Nuclear Information System (INIS)

    Easther, Richard; Giblin, John T. Jr; Hui Lam; Lim, Eugene A.

    2009-01-01

    Given a scalar field with metastable minima, bubbles nucleate quantum mechanically. When bubbles collide, energy stored in the bubble walls is converted into kinetic energy of the field. This kinetic energy can facilitate the classical nucleation of new bubbles in minima that lie below those of the 'parent' bubbles. This process is efficient and classical, and changes the dynamics and statistics of bubble formation in models with multiple vacua, relative to that derived from quantum tunneling.

  5. Fluctuations of wavefunctions about their classical average

    International Nuclear Information System (INIS)

    Benet, L; Flores, J; Hernandez-Saldana, H; Izrailev, F M; Leyvraz, F; Seligman, T H

    2003-01-01

    Quantum-classical correspondence for the average shape of eigenfunctions and the local spectral density of states are well-known facts. In this paper, the fluctuations of the quantum wavefunctions around the classical value are discussed. A simple random matrix model leads to a Gaussian distribution of the amplitudes whose width is determined by the classical shape of the eigenfunction. To compare this prediction with numerical calculations in chaotic models of coupled quartic oscillators, we develop a rescaling method for the components. The expectations are broadly confirmed, but deviations due to scars are observed. This effect is much reduced when both Hamiltonians have chaotic dynamics

  6. Refinement of the experimental dynamic structure factor for liquid para-hydrogen and ortho-deuterium using semi-classical quantum simulation

    International Nuclear Information System (INIS)

    Smith, Kyle K. G.; Rossky, Peter J.; Poulsen, Jens Aage; Cunsolo, A.

    2014-01-01

    The dynamic structure factor of liquid para-hydrogen and ortho-deuterium in corresponding thermodynamic states (T = 20.0 K, n = 21.24 nm −3 ) and (T = 23.0 K, n = 24.61 nm −3 ), respectively, has been computed by both the Feynman-Kleinert linearized path-integral (FK-LPI) and Ring-Polymer Molecular Dynamics (RPMD) methods and compared with Inelastic X Ray Scattering spectra. The combined use of computational and experimental methods enabled us to reduce experimental uncertainties in the determination of the true sample spectrum. Furthermore, the refined experimental spectrum of para-hydrogen and ortho-deuterium is consistently reproduced by both FK-LPI and RPMD results at momentum transfers lower than 12.8 nm −1 . At larger momentum transfers the FK-LPI results agree with experiment much better for ortho-deuterium than for para-hydrogen. More specifically we found that for k ∼ 20.0 nm −1 para-hydrogen provides a test case for improved approximations to quantum dynamics

  7. Emergence of quantum mechanics from classical statistics

    International Nuclear Information System (INIS)

    Wetterich, C

    2009-01-01

    The conceptual setting of quantum mechanics is subject to an ongoing debate from its beginnings until now. The consequences of the apparent differences between quantum statistics and classical statistics range from the philosophical interpretations to practical issues as quantum computing. In this note we demonstrate how quantum mechanics can emerge from classical statistical systems. We discuss conditions and circumstances for this to happen. Quantum systems describe isolated subsystems of classical statistical systems with infinitely many states. While infinitely many classical observables 'measure' properties of the subsystem and its environment, the state of the subsystem can be characterized by the expectation values of only a few probabilistic observables. They define a density matrix, and all the usual laws of quantum mechanics follow. No concepts beyond classical statistics are needed for quantum physics - the differences are only apparent and result from the particularities of those classical statistical systems which admit a quantum mechanical description. In particular, we show how the non-commuting properties of quantum operators are associated to the use of conditional probabilities within the classical system, and how a unitary time evolution reflects the isolation of the subsystem.

  8. On obtaining classical mechanics from quantum mechanics

    International Nuclear Information System (INIS)

    Date, Ghanashyam

    2007-01-01

    Constructing a classical mechanical system associated with a given quantum-mechanical one entails construction of a classical phase space and a corresponding Hamiltonian function from the available quantum structures and a notion of coarser observations. The Hilbert space of any quantum-mechanical system naturally has the structure of an infinite-dimensional symplectic manifold ('quantum phase space'). There is also a systematic, quotienting procedure which imparts a bundle structure to the quantum phase space and extracts a classical phase space as the base space. This works straightforwardly when the Hilbert space carries weakly continuous representation of the Heisenberg group and one recovers the linear classical phase space R 2N . We report on how the procedure also allows extraction of nonlinear classical phase spaces and illustrate it for Hilbert spaces being finite dimensional (spin-j systems), infinite dimensional but separable (particle on a circle) and infinite dimensional but non-separable (polymer quantization). To construct a corresponding classical dynamics, one needs to choose a suitable section and identify an effective Hamiltonian. The effective dynamics mirrors the quantum dynamics provided the section satisfies conditions of semiclassicality and tangentiality

  9. Bohmian mechanics and the emergence of classicality

    International Nuclear Information System (INIS)

    Matzkin, A

    2009-01-01

    Bohmian mechanics is endowed with an ontological package that supposedly allows to solve the main interpretational problems of quantum mechanics. We are concerned in this work by the emergence of classicality from the quantum mechanical substrate. We will argue that although being superficially attractive, the de Broglie-Bohm interpretation does not shed new light on the quantum-to-classical transition. This is due to nature of the dynamical law of Bohmian mechanics by which the particles follow the streamlines of the probability flow. As a consequence, Bohmian trajectories can be highly non-classical even when the wavefunction propagates along classical trajectories, as happens in semiclassical systems. In order to account for classical dynamics, Bohmian mechanics needs non-spreading and non-interfering wave packets: this is achieved for practical purposes by having recourse to decoherence and dense measurements. However one then faces the usual fundamental problems associated with the meaning of reduced density matrices. Moreover the specific assets of the de Broglie-Bohm interpretation - in particular the existence of point-like particles pursuing well-defined trajectories - would play no role in accounting for the emergence of classical dynamics.

  10. Structural dynamics

    CERN Document Server

    Strømmen, Einar N

    2014-01-01

    This book introduces to the theory of structural dynamics, with focus on civil engineering structures that may be described by line-like beam or beam-column type of systems, or by a system of rectangular plates. Throughout this book the mathematical presentation contains a classical analytical description as well as a description in a discrete finite element format, covering the mathematical development from basic assumptions to the final equations ready for practical dynamic response predictions. Solutions are presented in time domain as well as in frequency domain. Structural Dynamics starts off at a basic level and step by step brings the reader up to a level where the necessary safety considerations to wind or horizontal ground motion induced dynamic design problems can be performed. The special theory of the tuned mass damper has been given a comprehensive treatment, as this is a theory not fully covered elsewhere. For the same reason a chapter on the problem of moving loads on beams has been included.

  11. Improving the effectiveness of ecological site descriptions: General state-and-transition models and the Ecosystem Dynamics Interpretive Tool (EDIT)

    Science.gov (United States)

    Bestelmeyer, Brandon T.; Williamson, Jeb C.; Talbot, Curtis J.; Cates, Greg W.; Duniway, Michael C.; Brown, Joel R.

    2016-01-01

    State-and-transition models (STMs) are useful tools for management, but they can be difficult to use and have limited content.STMs created for groups of related ecological sites could simplify and improve their utility. The amount of information linked to models can be increased using tables that communicate management interpretations and important within-group variability.We created a new web-based information system (the Ecosystem Dynamics Interpretive Tool) to house STMs, associated tabular information, and other ecological site data and descriptors.Fewer, more informative, better organized, and easily accessible STMs should increase the accessibility of science information.

  12. Low-momentum dynamic structure factor of a strongly interacting Fermi gas at finite temperature: A two-fluid hydrodynamic description

    Science.gov (United States)

    Hu, Hui; Zou, Peng; Liu, Xia-Ji

    2018-02-01

    We provide a description of the dynamic structure factor of a homogeneous unitary Fermi gas at low momentum and low frequency, based on the dissipative two-fluid hydrodynamic theory. The viscous relaxation time is estimated and is used to determine the regime where the hydrodynamic theory is applicable and to understand the nature of sound waves in the density response near the superfluid phase transition. By collecting the best knowledge on the shear viscosity and thermal conductivity known so far, we calculate the various diffusion coefficients and obtain the damping width of the (first and second) sounds. We find that the damping width of the first sound is greatly enhanced across the superfluid transition and very close to the transition the second sound might be resolved in the density response for the transferred momentum up to half of Fermi momentum. Our work is motivated by the recent measurement of the local dynamic structure factor at low momentum at Swinburne University of Technology and the ongoing experiment on sound attenuation of a homogeneous unitary Fermi gas at Massachusetts Institute of Technology. We discuss how the measurement of the velocity and damping width of the sound modes in low-momentum dynamic structure factor may lead to an improved determination of the universal superfluid density, shear viscosity, and thermal conductivity of a unitary Fermi gas.

  13. A remark on the classical mechanics of colored particles

    International Nuclear Information System (INIS)

    Arodz, H.

    1982-04-01

    Examples of the motion of a wave packet in external SU(2) gauge fields are analyzed. It is found that the classical mechanics of colored particles gives a wrong qualitative description of this motion. (Auth.)

  14. Conformal description of spinning particles

    International Nuclear Information System (INIS)

    Todorov, I.T.

    1986-01-01

    This book is an introduction to the application of the conformal group to quantum field theory of particles with spin. After an introduction to the twistor representations of the conformal group of a conformally flat space-time and twistor flag manifolds with Su(2,2) orbits the classical phase space of conformal spinning particles is described. Thereafter the twistor description of classical zero mass fields is considered together with the quantization. (HSI)

  15. Utilizing a dynamical description of IspH to aid in the development of novel antimicrobial drugs.

    Directory of Open Access Journals (Sweden)

    Patrick G Blachly

    Full Text Available The nonmevalonate pathway is responsible for isoprenoid production in microbes, including H. pylori, M. tuberculosis and P. falciparum, but is nonexistent in humans, thus providing a desirable route for antibacterial and antimalarial drug discovery. We coordinate a structural study of IspH, a [4Fe-4S] protein responsible for converting HMBPP to IPP and DMAPP in the ultimate step in the nonmevalonate pathway. By performing accelerated molecular dynamics simulations on both substrate-free and HMBPP-bound [Fe4S4](2+ IspH, we elucidate how substrate binding alters the dynamics of the protein. Using principal component analysis, we note that while substrate-free IspH samples various open and closed conformations, the closed conformation observed experimentally for HMBPP-bound IspH is inaccessible in the absence of HMBPP. In contrast, simulations with HMBPP bound are restricted from accessing the open states sampled by the substrate-free simulations. Further investigation of the substrate-free simulations reveals large fluctuations in the HMBPP binding pocket, as well as allosteric pocket openings - both of which are achieved through the hinge motions of the individual domains in IspH. Coupling these findings with solvent mapping and various structural analyses reveals alternative druggable sites that may be exploited in future drug design efforts.

  16. Supersymmetric classical mechanics

    International Nuclear Information System (INIS)

    Biswas, S.N.; Soni, S.K.

    1986-01-01

    The purpose of the paper is to construct a supersymmetric Lagrangian within the framework of classical mechanics which would be regarded as a candidate for passage to supersymmetric quantum mechanics. 5 refs. (author)

  17. Microscopic and semi-classical treatments of octupole deformation in the light actinides

    International Nuclear Information System (INIS)

    Chasman, R.R.

    1984-01-01

    Microscopic and semi-classical descriptions of octupole deformation are compared. New semi-classical results, obtained with the use of a Woods-Saxon potential are presented. Comparisons with experiment are made. 21 references

  18. Unified description of ^{6}Li structure and deuterium-^{4}He dynamics with chiral two- and three-nucleon forces.

    Science.gov (United States)

    Hupin, Guillaume; Quaglioni, Sofia; Navrátil, Petr

    2015-05-29

    We provide a unified ab initio description of the ^{6}Li ground state and elastic scattering of deuterium (d) on ^{4}He (α) using two- and three-nucleon forces from chiral effective field theory. We analyze the influence of the three-nucleon force and reveal the role of continuum degrees of freedom in shaping the low-lying spectrum of ^{6}Li. The calculation reproduces the empirical binding energy of ^{6}Li, yielding an asymptotic D- to S-state ratio of the ^{6}Li wave function in the d+α configuration of -0.027, in agreement with a determination from ^{6}Li-^{4}He elastic scattering, but overestimates the excitation energy of the 3^{+} state by 350 keV. The bulk of the computed differential cross section is in good agreement with data. These results endorse the application of the present approach to the evaluation of the ^{2}H(α,γ)^{6}Li radiative capture, responsible for the big-bang nucleosynthesis of ^{6}Li.

  19. Semiclassical dynamics

    International Nuclear Information System (INIS)

    Balazs, N.L.

    1979-01-01

    It is pointed out that in semiclassical dynamics one is encouraged to study the evolution of those curves in phase space which classically represent ensembles corresponding to wave functions. It is shown that the fixed points generate new time scales so that for times longer than the critical times, quantum dynamics will profoundly differ from classical dynamics. (P.L.)

  20. CERES: a model of forest stand biomass dynamics for predicting trace contaminant, nutrient, and water effects. I. Model description

    Energy Technology Data Exchange (ETDEWEB)

    Dixon, K R; Luxmoore, R J; Begovich, C L

    1978-06-01

    CERES is a forest stand growth model which incorporates sugar transport in order to predict both short-term effects and long-term accumulation of trace contaminants and/or nutrients when coupled with the soil chemistry model (SCHEM), and models of solute uptake (DIFMAS and DRYADS) of the Unified Transport Model, UTM. An important feature of CERES is its ability to interface with the soil--plant--atmosphere water model (PROSPER) as a means of both predicting and studying the effects of plant water status on growth and solute transport. CERES considers the biomass dynamics of plants, standing dead and litter with plants divided into leaves, stems, roots, and fruits. The plant parts are divided further into sugar substrate, storage, and in the case of stems and roots, heartwood components. Each ecosystem omponent is described by a mass balance equation written as a first-order ordinary differential equation.

  1. Hidden invariance of the free classical particle

    International Nuclear Information System (INIS)

    Garcia, S.

    1994-01-01

    A formalism describing the dynamics of classical and quantum systems from a group theoretical point of view is presented. We apply it to the simple example of the classical free particle. The Galileo group G is the symmetry group of the free equations of motion. Consideration of the free particle Lagrangian semi-invariance under G leads to a larger symmetry group, which is a central extension of the Galileo group by the real numbers. We study the dynamics associated with this group, and characterize quantities like Noether invariants and evolution equations in terms of group geometric objects. An extension of the Galileo group by U(1) leads to quantum mechanics

  2. A few insights into the nature of classical and quantum gravity via null-strut calculus

    International Nuclear Information System (INIS)

    Kheyfets, Arkady

    1989-01-01

    Null-strut calculus is a 3 + 1 formulation of standard Regge calculus, wherein the dynamics of 3-geometry is propagated in time along light rays, or 'null struts'. However, just as Regge calculus is a discrete and geometric tool for the description of Einstein's theory of gravitation, so too NSC offers itself as a discrete and geometric tool for the description of Einstein's spacetime as the dynamics of discrete spacelike 3-geometries in time, or discrete geometrodynamics. It has for its objectives to provide a discrete model of a 3 + 1 split of spacetime into space plus time, while in so doing to preserve and illuminate the geometric content of Einstein's theory of gravity. The feature of 'light-cone-produced duality' is central to null-strut calculus. This paper will capitalise on this feature, and will attempt to provide some insights into the nature of classical and quantum gravity. (Author)

  3. Classical noise, quantum noise and secure communication

    International Nuclear Information System (INIS)

    Tannous, C; Langlois, J

    2016-01-01

    Secure communication based on message encryption might be performed by combining the message with controlled noise (called pseudo-noise) as performed in spread-spectrum communication used presently in Wi-Fi and smartphone telecommunication systems. Quantum communication based on entanglement is another route for securing communications as demonstrated by several important experiments described in this work. The central role played by the photon in unifying the description of classical and quantum noise as major ingredients of secure communication systems is highlighted and described on the basis of the classical and quantum fluctuation dissipation theorems. (review)

  4. From classical to quantum fields

    CERN Document Server

    Baulieu, Laurent; Sénéor, Roland

    2017-01-01

    Quantum Field Theory has become the universal language of most modern theoretical physics. This introductory textbook shows how this beautiful theory offers the correct mathematical framework to describe and understand the fundamental interactions of elementary particles. The book begins with a brief reminder of basic classical field theories, electrodynamics and general relativity, as well as their symmetry properties, and proceeds with the principles of quantisation following Feynman's path integral approach. Special care is used at every step to illustrate the correct mathematical formulation of the underlying assumptions. Gauge theories and the problems encountered in their quantisation are discussed in detail. The last chapters contain a full description of the Standard Model of particle physics and the attempts to go beyond it, such as grand unified theories and supersymmetry. Written for advanced undergraduate and beginning graduate students in physics and mathematics, the book could also serve as a re...

  5. Hydrogen: Beyond the Classic Approximation

    International Nuclear Information System (INIS)

    Scivetti, Ivan

    2003-01-01

    The classical nucleus approximation is the most frequently used approach for the resolution of problems in condensed matter physics.However, there are systems in nature where it is necessary to introduce the nuclear degrees of freedom to obtain a correct description of the properties.Examples of this, are the systems with containing hydrogen.In this work, we have studied the resolution of the quantum nuclear problem for the particular case of the water molecule.The Hartree approximation has been used, i.e. we have considered that the nuclei are distinguishable particles.In addition, we have proposed a model to solve the tunneling process, which involves the resolution of the nuclear problem for configurations of the system away from its equilibrium position

  6. Descriptive Modeling of the Dynamical Systems and Determination of Feedback Homeostasis at Different Levels of Life Organization.

    Science.gov (United States)

    Zholtkevych, G N; Nosov, K V; Bespalov, Yu G; Rak, L I; Abhishek, M; Vysotskaya, E V

    2018-05-24

    The state-of-art research in the field of life's organization confronts the need to investigate a number of interacting components, their properties and conditions of sustainable behaviour within a natural system. In biology, ecology and life sciences, the performance of such stable system is usually related to homeostasis, a property of the system to actively regulate its state within a certain allowable limits. In our previous work, we proposed a deterministic model for systems' homeostasis. The model was based on dynamical system's theory and pairwise relationships of competition, amensalism and antagonism taken from theoretical biology and ecology. However, the present paper proposes a different dimension to our previous results based on the same model. In this paper, we introduce the influence of inter-component relationships in a system, wherein the impact is characterized by direction (neutral, positive, or negative) as well as its (absolute) value, or strength. This makes the model stochastic which, in our opinion, is more consistent with real-world elements affected by various random factors. The case study includes two examples from areas of hydrobiology and medicine. The models acquired for these cases enabled us to propose a convincing explanation for corresponding phenomena identified by different types of natural systems.

  7. Description of Anomalous Noise Events for Reliable Dynamic Traffic Noise Mapping in Real-Life Urban and Suburban Soundscapes

    Directory of Open Access Journals (Sweden)

    Francesc Alías

    2017-02-01

    Full Text Available Traffic noise is one of the main pollutants in urban and suburban areas. European authorities have driven several initiatives to study, prevent and reduce the effects of exposure of population to traffic. Recent technological advances have allowed the dynamic computation of noise levels by means of Wireless Acoustic Sensor Networks (WASN such as that developed within the European LIFE DYNAMAP project. Those WASN should be capable of detecting and discarding non-desired sound sources from road traffic noise, denoted as anomalous noise events (ANE, in order to generate reliable noise level maps. Due to the local, occasional and diverse nature of ANE, some works have opted to artificially build ANE databases at the cost of misrepresentation. This work presents the production and analysis of a real-life environmental audio database in two urban and suburban areas specifically conceived for anomalous noise events’ collection. A total of 9 h 8 min of labelled audio data is obtained differentiating among road traffic noise, background city noise and ANE. After delimiting their boundaries manually, the acoustic salience of the ANE samples is automatically computed as a contextual signal-to-noise ratio (SNR. The analysis of the real-life environmental database shows high diversity of ANEs in terms of occurrences, durations and SNRs, as well as confirming both the expected differences between the urban and suburban soundscapes in terms of occurrences and SNRs, and the rare nature of ANE.

  8. Numerical, Analytical, Experimental Study of Fluid Dynamic Forces in Seals Volume 6: Description of Scientific CFD Code SCISEAL

    Science.gov (United States)

    Athavale, Mahesh; Przekwas, Andrzej

    2004-01-01

    The objectives of the program were to develop computational fluid dynamics (CFD) codes and simpler industrial codes for analyzing and designing advanced seals for air-breathing and space propulsion engines. The CFD code SCISEAL is capable of producing full three-dimensional flow field information for a variety of cylindrical configurations. An implicit multidomain capability allow the division of complex flow domains to allow optimum use of computational cells. SCISEAL also has the unique capability to produce cross-coupled stiffness and damping coefficients for rotordynamic computations. The industrial codes consist of a series of separate stand-alone modules designed for expeditious parametric analyses and optimization of a wide variety of cylindrical and face seals. Coupled through a Knowledge-Based System (KBS) that provides a user-friendly Graphical User Interface (GUI), the industrial codes are PC based using an OS/2 operating system. These codes were designed to treat film seals where a clearance exists between the rotating and stationary components. Leakage is inhibited by surface roughness, small but stiff clearance films, and viscous pumping devices. The codes have demonstrated to be a valuable resource for seal development of future air-breathing and space propulsion engines.

  9. General treatment of quantum and classical spinning particles in external fields

    Science.gov (United States)

    Obukhov, Yuri N.; Silenko, Alexander J.; Teryaev, Oleg V.

    2017-11-01

    We develop the general theory of spinning particles with electric and magnetic dipole moments moving in arbitrary electromagnetic, inertial, and gravitational fields. Both the quantum-mechanical and classical dynamics is investigated. We start from the covariant Dirac equation extended to a spin-1/2 fermion with anomalous magnetic and electric dipole moments and then perform the relativistic Foldy-Wouthuysen transformation. This transformation allows us to obtain the quantum-mechanical equations of motion for the physical operators in the Schrödinger form and to establish the classical limit of relativistic quantum mechanics. The results obtained are then compared to the general classical description of the spinning particle interacting with electromagnetic, inertial and gravitational fields. The complete agreement between the quantum mechanics and the classical theory is proven in the general case. As an application of the results obtained, we consider the dynamics of a spinning particle in a gravitational wave and analyze the prospects of using the magnetic resonance setup to find possible manifestations of the gravitational wave on spin.

  10. Level crossing analysis of chemically induced dynamic nuclear polarization: Towards a common description of liquid-state and solid-state cases

    Energy Technology Data Exchange (ETDEWEB)

    Sosnovsky, Denis V.; Ivanov, Konstantin L., E-mail: ivanov@tomo.nsc.ru [International Tomography Centre of SB RAS, Institutskaya 3a, 630090, Novosibirsk (Russian Federation); Novosibirsk State University, Pirogova 2, 630090, Novosibirsk (Russian Federation); Jeschke, Gunnar [Institut für Physikalische Chemie, ETH Zürich, Vladimir-Prelog-Weg 2, CH-8093 Zürich (Switzerland); Matysik, Jörg [Institut für Analytische Chemie, Universität Leipzig, Linnéstr. 3, D-04103 Leipzig (Germany); Vieth, Hans-Martin [International Tomography Centre of SB RAS, Institutskaya 3a, 630090, Novosibirsk (Russian Federation); Institut für Experimentalphysik, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin (Germany)

    2016-04-14

    Chemically Induced Dynamic Nuclear Polarization (CIDNP) is an efficient method of creating non-equilibrium polarization of nuclear spins by using chemical reactions, which have radical pairs as intermediates. The CIDNP effect originates from (i) electron spin-selective recombination of radical pairs and (ii) the dependence of the inter-system crossing rate in radical pairs on the state of magnetic nuclei. The CIDNP effect can be investigated by using Nuclear Magnetic Resonance (NMR) methods. The gain from CIDNP is then two-fold: it allows one to obtain considerable amplification of NMR signals; in addition, it provides a very useful tool for investigating elusive radicals and radical pairs. While the mechanisms of the CIDNP effect in liquids are well established and understood, detailed analysis of solid-state CIDNP mechanisms still remains challenging; likewise a common theoretical frame for the description of CIDNP in both solids and liquids is missing. Difficulties in understanding the spin dynamics that lead to the CIDNP effect in the solid-state case are caused by the anisotropy of spin interactions, which increase the complexity of spin evolution. In this work, we propose to analyze CIDNP in terms of level crossing phenomena, namely, to attribute features in the CIDNP magnetic field dependence to Level Crossings (LCs) and Level Anti-Crossings (LACs) in a radical pair. This approach allows one to describe liquid-state CIDNP; the same holds for the solid-state case where anisotropic interactions play a significant role in CIDNP formation. In solids, features arise predominantly from LACs, since in most cases anisotropic couplings result in perturbations, which turn LCs into LACs. We have interpreted the CIDNP mechanisms in terms of the LC/LAC concept. This consideration allows one to find analytical expressions for a wide magnetic field range, where several different mechanisms are operative; furthermore, the LAC description gives a way to determine CIDNP sign

  11. Development of a dynamic model to evaluate economic recovery following a nuclear attack. Volume 1. Description and simulations. Final report

    International Nuclear Information System (INIS)

    Peterson, D.W.; Silverman, W.S.; Weil, H.B.; Willard, S.

    1980-11-01

    A highly-robust, dynamic simulation model of the US economy has been constructed to evaluate the likely economic response after various nuclear attacks or other severe disruptions, under various policies and assumptions. The model consists of a large system of nonlinear, recursive, time-difference equations. The solution-interval of the model is adjustable, with a maximum value of three weeks. The model represents the economy in thirteen sectors. Each sector contains a detailed representation of production, distribution, supply constraints, finance, employment, pricing, and wages. Also included are a full input-output representation of the interconnections among the sectors, and the psychological responses of corporate planners, consumers, and the labor force. The model's equations are formulated to remain consistent and realistic for all values of the variables, including the most extreme conditions. Therefore, the model can realistically simulate any degree or time sequence of nuclear attacks, pre-attack surges, mobilization, or policy shifts. Simulation experiments with the model suggest that the economy is highly vulnerable to nuclear attack, and that recovery requires extensive preparation, including psychological readiness, technology maintenance, special financial policies, and (if possible) maintenance of foreign trade. Civil defense policies must be adaptive (contingent on the nature of the damage) and must strive for balance among sectors, rather than maximum survival. This volume includes two appendices. Appendix A defines the aggregation of the model. Appendix B outlines the range of attack scenarios, pre-attack civil defense policies, and post-attack civil defense policies that can be evaluated with the model, including the model variables applicable to implementing those policies

  12. Descriptive Research

    DEFF Research Database (Denmark)

    Wigram, Anthony Lewis

    2003-01-01

    Descriptive research is described by Lathom-Radocy and Radocy (1995) to include Survey research, ex post facto research, case studies and developmental studies. Descriptive research also includes a review of the literature in order to provide both quantitative and qualitative evidence of the effect...... starts will allow effect size calculations to be made in order to evaluate effect over time. Given the difficulties in undertaking controlled experimental studies in the creative arts therapies, descriptive research methods offer a way of quantifying effect through descriptive statistical analysis...

  13. Driven topological systems in the classical limit

    Science.gov (United States)

    Duncan, Callum W.; Öhberg, Patrik; Valiente, Manuel

    2017-03-01

    Periodically driven quantum systems can exhibit topologically nontrivial behavior, even when their quasienergy bands have zero Chern numbers. Much work has been conducted on noninteracting quantum-mechanical models where this kind of behavior is present. However, the inclusion of interactions in out-of-equilibrium quantum systems can prove to be quite challenging. On the other hand, the classical counterpart of hard-core interactions can be simulated efficiently via constrained random walks. The noninteracting model, proposed by Rudner et al. [Phys. Rev. X 3, 031005 (2013), 10.1103/PhysRevX.3.031005], has a special point for which the system is equivalent to a classical random walk. We consider the classical counterpart of this model, which is exact at a special point even when hard-core interactions are present, and show how these quantitatively affect the edge currents in a strip geometry. We find that the interacting classical system is well described by a mean-field theory. Using this we simulate the dynamics of the classical system, which show that the interactions play the role of Markovian, or time-dependent disorder. By comparing the evolution of classical and quantum edge currents in small lattices, we find regimes where the classical limit considered gives good insight into the quantum problem.

  14. Persistent entanglement in the classical limit

    Energy Technology Data Exchange (ETDEWEB)

    Everitt, M J [Centre for Physical Electronics and Quantum Technology, School of Science and Technology, University of Sussex, Falmer, Brighton BN1 9QT (United Kingdom); Clark, T D [Centre for Physical Electronics and Quantum Technology, School of Science and Technology, University of Sussex, Falmer, Brighton BN1 9QT (United Kingdom); Stiffell, P B [Centre for Physical Electronics and Quantum Technology, School of Science and Technology, University of Sussex, Falmer, Brighton BN1 9QT (United Kingdom); Ralph, J F [Department of Electrical and Electronic Engineering, Liverpool University, Brownlow Hill, Liverpool L69 3GJ (United Kingdom); Bulsara, A R [Space and Naval Warfare Systems Center, Code 2363, 53560 Hull Street, San Diego, CA 92152-5001 (United States); Harland, C J [Centre for Physical Electronics and Quantum Technology, School of Science and Technology, University of Sussex, Falmer, Brighton BN1 9QT (United Kingdom)

    2005-02-01

    The apparent difficulty in recovering classical nonlinear dynamics and chaos from standard quantum mechanics has been the subject of a great deal of interest over the last 20 years. For open quantum systems-those coupled to a dissipative environment and/or a measurement device-it has been demonstrated that chaotic-like behaviour can be recovered in the appropriate classical limit. In this paper, we investigate the entanglement generated between two nonlinear oscillators, coupled to each other and to their environment. Entanglement-the inability to factorize coupled quantum systems into their constituent parts-is one of the defining features of quantum mechanics. Indeed, it underpins many of the recent developments in quantum technologies. Here, we show that the entanglement characteristics of two 'classical' states (chaotic and periodic solutions) differ significantly in the classical limit. In particular, we show that significant levels of entanglement are preserved only in the chaotic-like solutions.

  15. Quantum vertex model for reversible classical computing.

    Science.gov (United States)

    Chamon, C; Mucciolo, E R; Ruckenstein, A E; Yang, Z-C

    2017-05-12

    Mappings of classical computation onto statistical mechanics models have led to remarkable successes in addressing some complex computational problems. However, such mappings display thermodynamic phase transitions that may prevent reaching solution even for easy problems known to be solvable in polynomial time. Here we map universal reversible classical computations onto a planar vertex model that exhibits no bulk classical thermodynamic phase transition, independent of the computational circuit. Within our approach the solution of the computation is encoded in the ground state of the vertex model and its complexity is reflected in the dynamics of the relaxation of the system to its ground state. We use thermal annealing with and without 'learning' to explore typical computational problems. We also construct a mapping of the vertex model into the Chimera architecture of the D-Wave machine, initiating an approach to reversible classical computation based on state-of-the-art implementations of quantum annealing.

  16. Nation and Classical Music

    DEFF Research Database (Denmark)

    Brincker, Benedikte

    The last book Anthony D. Smith wrote before he died, and which will be published in Spring 2017, has the title Nation and Classical Music. Smith had for a long time been intrigued by the intimate relationship between the nation and classical music. At the most manifest level it involves...... them into their compositions thus challenging the romantic musical style searching for an authentic national musical expression. Against the backdrop of the extensive research carried out by Anthony Smith into the relationship between the nation and classical music, the present paper seeks to add...... cultural centers. In doing this, the paper seeks to unfold how composers channeled musical inspiration embedded in cultural environments that cut across national boundaries into national musical traditions thus catering to specific national audiences. The paper is written as a tribute to a great mentor...

  17. Twisted classical Poincare algebras

    International Nuclear Information System (INIS)

    Lukierski, J.; Ruegg, H.; Tolstoy, V.N.; Nowicki, A.

    1993-11-01

    We consider the twisting of Hopf structure for classical enveloping algebra U(g), where g is the inhomogeneous rotations algebra, with explicite formulae given for D=4 Poincare algebra (g=P 4 ). The comultiplications of twisted U F (P 4 ) are obtained by conjugating primitive classical coproducts by F element of U(c)xU(c), where c denotes any Abelian subalgebra of P 4 , and the universal R-matrices for U F (P 4 ) are triangular. As an example we show that the quantum deformation of Poincare algebra recently proposed by Chaichian and Demiczev is a twisted classical Poincare algebra. The interpretation of twisted Poincare algebra as describing relativistic symmetries with clustered 2-particle states is proposed. (orig.)

  18. Characterization of the liquid Li-solid Mo (1 1 0) interface from classical molecular dynamics for plasma-facing applications

    Science.gov (United States)

    Vella, Joseph R.; Chen, Mohan; Fürstenberg, Sven; Stillinger, Frank H.; Carter, Emily A.; Debenedetti, Pablo G.; Panagiotopoulos, Athanassios Z.

    2017-11-01

    An understanding of the wetting properties and a characterization of the interface between liquid lithium (Li) and solid molybdenum (Mo) are relevant to assessing the efficacy of Li as a plasma-facing component in fusion reactors. In this work, a new second-nearest neighbor modified embedded-atom method (2NN MEAM) force field is parameterized to describe the interactions between Li and Mo. The new force field reproduces several benchmark properties obtained from first-principles quantum mechanics simulations, including binding curves for Li at three different adsorption sites and the corresponding forces on Li atoms adsorbed on the Mo (1 1 0) surface. This force field is then used to study the wetting of liquid Li on the (1 1 0) surface of Mo and to examine the Li-Mo interface using molecular dynamics simulations. From droplet simulations, we find that liquid Li tends to completely wet the perfect Mo (1 1 0) surface, in contradiction with previous experimental measurements that found non-zero contact angles for liquid Li on a Mo substrate. However, these experiments were not carried out under ultra-high vacuum conditions or with a perfect (1 1 0) Mo surface, suggesting that the presence of impurities, such as oxygen, and surface structure play a crucial role in this wetting process. From thin-film simulations, it is observed that the first layer of Li on the Mo (1 1 0) surface has many solid-like properties such as a low mobility and a larger degree of ordering when compared to layers further away from the surface, even at temperatures well above the bulk melting temperature of Li. These findings are consistent with temperature-programmed desorption experiments.

  19. Classical mechanics with Maxima

    CERN Document Server

    Timberlake, Todd Keene

    2016-01-01

    This book guides undergraduate students in the use of Maxima—a computer algebra system—in solving problems in classical mechanics. It functions well as a supplement to a typical classical mechanics textbook. When it comes to problems that are too difficult to solve by hand, computer algebra systems that can perform symbolic mathematical manipulations are a valuable tool. Maxima is particularly attractive in that it is open-source, multiple-platform software that students can download and install free of charge. Lessons learned and capabilities developed using Maxima are easily transferred to other, proprietary software.

  20. The CLASSIC Project

    CERN Document Server

    Iselin, F Christoph

    1996-01-01

    Exchange of data and algorithms among accelerator physics programs is difficult because of unnecessary differences in input formats and internal data structures. To alleviate these problems a C++ class library called CLASSIC (Clas Library for Accelerator System Simulation and Control) is being developed with the goal to provide standard building blocks for computer programs used in accelerator lattice structures in computer memory using a standard input language, a graphical user interface, or a programmed algorithm. It also provides simulation algorithms. These can easily be replaced by modules which communicate with the control system of the accelerator. Exchange of both data and algorithm between different programs using the CLASSIC library should present no difficulty.

  1. Learning Classical Music Club

    CERN Multimedia

    Learning Classical Music Club

    2010-01-01

    There is a new CERN Club called “Learning Classical Music at CERN”. We are aiming to give classical music lessons for different instruments (see link) for students from 5 to 100 years old. We are now ready to start our activities in the CERN barracks. We are now in the enrollment phase and hope to start lessons very soon ! Club info can be found in the list of CERN Club: http://user.web.cern.ch/user/Communication/SocialLifeActivities/Clubs/Clubs.html Salvatore Buontempo Club President

  2. The classical nova outburst

    International Nuclear Information System (INIS)

    Starrfield, S.G.

    1988-01-01

    The classical nova outburst occurs on the white dwarf component in a close binary system. Nova systems are members of the general class of cataclysmic variables and other members of the class are the Dwarf Novae, AM Her variables, Intermediate Polars, Recurrent Novae, and some of the Symbiotic variables. Although multiwavelength observations have already provided important information about all of these systems, in this review I will concentrate on the outbursts of the classical and recurrent novae and refer to other members of the class only when necessary. 140 refs., 1 tab

  3. Elementary classical hydrodynamics

    CERN Document Server

    Chirgwin, B H; Langford, W J; Maxwell, E A; Plumpton, C

    1967-01-01

    Elementary Classical Hydrodynamics deals with the fundamental principles of elementary classical hydrodynamics, with emphasis on the mechanics of inviscid fluids. Topics covered by this book include direct use of the equations of hydrodynamics, potential flows, two-dimensional fluid motion, waves in liquids, and compressible flows. Some general theorems such as Bernoulli's equation are also considered. This book is comprised of six chapters and begins by introducing the reader to the fundamental principles of fluid hydrodynamics, with emphasis on ways of studying the motion of a fluid. Basic c

  4. Classic Problems of Probability

    CERN Document Server

    Gorroochurn, Prakash

    2012-01-01

    "A great book, one that I will certainly add to my personal library."—Paul J. Nahin, Professor Emeritus of Electrical Engineering, University of New Hampshire Classic Problems of Probability presents a lively account of the most intriguing aspects of statistics. The book features a large collection of more than thirty classic probability problems which have been carefully selected for their interesting history, the way they have shaped the field, and their counterintuitive nature. From Cardano's 1564 Games of Chance to Jacob Bernoulli's 1713 Golden Theorem to Parrondo's 1996 Perplexin

  5. A fermionic molecular dynamics technique to model nuclear matter

    International Nuclear Information System (INIS)

    Vantournhout, K.; Jachowicz, N.; Ryckebusch, J.

    2009-01-01

    Full text: At sub-nuclear densities of about 10 14 g/cm 3 , nuclear matter arranges itself in a variety of complex shapes. This can be the case in the crust of neutron stars and in core-collapse supernovae. These slab like and rod like structures, designated as nuclear pasta, have been modelled with classical molecular dynamics techniques. We present a technique, based on fermionic molecular dynamics, to model nuclear matter at sub-nuclear densities in a semi classical framework. The dynamical evolution of an antisymmetric ground state is described making the assumption of periodic boundary conditions. Adding the concepts of antisymmetry, spin and probability distributions to classical molecular dynamics, brings the dynamical description of nuclear matter to a quantum mechanical level. Applications of this model vary from investigation of macroscopic observables and the equation of state to the study of fundamental interactions on the microscopic structure of the matter. (author)

  6. Brownian motion of classical spins: Anomalous dissipation and generalized Langevin equation

    Science.gov (United States)

    Bandyopadhyay, Malay; Jayannavar, A. M.

    2017-10-01

    In this work, we derive the Langevin equation (LE) of a classical spin interacting with a heat bath through momentum variables, starting from the fully dynamical Hamiltonian description. The derived LE with anomalous dissipation is analyzed in detail. The obtained LE is non-Markovian with multiplicative noise terms. The concomitant dissipative terms obey the fluctuation-dissipation theorem. The Markovian limit correctly produces the Kubo and Hashitsume equation. The perturbative treatment of our equations produces the Landau-Lifshitz equation and the Seshadri-Lindenberg equation. Then we derive the Fokker-Planck equation corresponding to LE and the concept of equilibrium probability distribution is analyzed.

  7. The classical and a modified Boston brace: description and results.

    Science.gov (United States)

    Grivas, Theodoros B; Kaspiris, Angelos

    2011-01-01

    Idiopathic scoliosis (IS) is characterized by the lateral deviation of the spine and constitutes a three-dimensional distortion that leads to geometric and morphological lesions in the spine and thoracic cage. The most widespread method of conservative management is to use spinal orthoses or body braces. These are usually recommended in patients with skeletal immaturity with a Risser sign 2 or less and with curves ranging from 25° to 45°. Of these, perhaps one of the most popular in recent years is the Boston Brace. It was developed in the early 1970s, and its design is based on symmetry, consisting of extensions and pads, with each of them exerting corrective forces and has a specific role depending on the type of scoliosis. It is important that the treatment group, the patient, and the family environment should work as a team consistently and be well trained to achieve the best result. Various studies published in international literature have observed beneficial effects from the use of the Boston system. Nevertheless, there are still issues that need further investigation regarding its effectiveness depending on the type of curves, the duration of application, the gender, and BMI of patients to whom it is applied. However, without question, if all these factors are taken into account and with the compliance of the therapy group with the instructions, the main goal can be achieved, which is the stability of the spine, and the ultimate result of clinical-radiological and aesthetic improvement, which is directly linked to the psychological satisfaction of the patient.

  8. The Minkowski and conformal superspaces the classical and quantum descriptions

    CERN Document Server

    Fioresi, Rita

    2015-01-01

    This book is aimed at graduate students and researchers in physics and mathematics who seek to understand the basics of supersymmetry from a mathematical point of view. It provides a bridge between the physical and mathematical approaches to the superworld. The physicist who is devoted to learning the basics of supergeometry can find a friendly approach here, since only the concepts that are strictly necessary are introduced. On the other hand, the mathematician who wants to learn from physics will find that all the mathematical assumptions are firmly rooted in physical concepts. This may open up a channel of communication between the two communities working on different aspects of supersymmetry. Starting from special relativity and Minkowski space, the idea of conformal space and superspace is built step by step in a mathematically rigorous way, and always connecting with the ideas and notation used in physics. While the book is mainly devoted to these important physical examples of superspaces, it can also ...

  9. Quantum State Description Complexity (Invited Talk)

    OpenAIRE

    Vazirani, Umesh V.

    2011-01-01

    Quantum states generally require exponential sized classical descriptions, but the long conjectured area law provides hope that a large class of natural quantum states can be described succinctly. Recent progress in formally proving the area law is described.

  10. Boltzmann and Einstein: Statistics and dynamics –An unsolved ...

    Indian Academy of Sciences (India)

    The struggle of Boltzmann with the proper description of the behavior of classical macroscopic bodies in equilibrium in terms of the properties of the particles out of which they consist will be sketched. He used both a dynamical and a statistical method. However, Einstein strongly disagreed with Boltzmann's statistical method ...

  11. Classical Curriculum Design

    Science.gov (United States)

    George, Judith W.

    2009-01-01

    The article identifies some key findings in pedagogical research over recent decades, placing them within a framework of logical curriculum development and current practice in quality assurance and enhancement. Throughout, the ideas and comments are related to the practice of teaching classics in university. (Contains 1 figure and 3 notes.)

  12. Classical electromagnetic radiation

    CERN Document Server

    Heald, Mark A

    2012-01-01

    Newly corrected, this highly acclaimed text is suitable for advanced physics courses. The author presents a very accessible macroscopic view of classical electromagnetics that emphasizes integrating electromagnetic theory with physical optics. The survey follows the historical development of physics, culminating in the use of four-vector relativity to fully integrate electricity with magnetism.

  13. Classical solutions in supergravity

    International Nuclear Information System (INIS)

    Baaklini, N.S.; Ferrara, S.; Nieuwenhuizen Van, P.

    1977-06-01

    Classical solutions of supergravity are obtained by making finite global supersymmetry rotation on known solutions of the field equations of the bosonic sector. The Schwarzschild and the Reissner-Nordstoem solutions of general relativity are extended to various supergravity systems and the modification to the perihelion precession of planets is discussed

  14. Classicism and Romanticism.

    Science.gov (United States)

    Huddleston, Gregory H.

    1993-01-01

    Describes one teacher's methods for introducing to secondary English students the concepts of Classicism and Romanticism in relation to pictures of gardens, architecture, music, and literary works. Outlines how the unit leads to a writing assignment based on collected responses over time. (HB)

  15. Classical Mythology. Fourth Edition.

    Science.gov (United States)

    Morford, Mark P. O.; Lenardon, Robert J.

    Designed for students with little or no background in classical literature, this book introduces the Greek and Roman myths of creation, myths of the gods, Greek sagas and local legends, and presents contemporary theories about the myths. Drawing on Homer, Hesiod, Pindar, Vergil, and others, the book provides many translations and paraphrases of…

  16. Teaching Tomorrow's Classics.

    Science.gov (United States)

    Tighe, Mary Ann; Avinger, Charles

    1994-01-01

    Describes young adult novels that may prove to be classics of the genre. Discusses "The "Chocolate War" by Robert Cormier, "The Outsiders" by S. E. Hinton, "The Witch of Blackbird Pond" by Elizabeth George Speare, and "On Fortune's Wheel" by Cynthia Voight. (HB)

  17. Why Study Classical Languages?

    Science.gov (United States)

    Lieberman, Samuel

    This speech emphasizes the significance of living literatures and living cultures which owe a direct debt to the Romans and the Greeks from whom they can trace their origins. After commenting on typical rejoinders to the question "Why study classical languages?" and poking fun at those who advance jaded, esoteric responses, the author dispels the…

  18. Generalization of the Bogoliubov-Zubarev Theorem for Dynamic Pressure to the Case of Compressibility

    Science.gov (United States)

    Rudoi, Yu. G.

    2018-01-01

    We present the motivation, formulation, and modified proof of the Bogoliubov-Zubarev theorem connecting the pressure of a dynamical object with its energy within the framework of a classical description and obtain a generalization of this theorem to the case of dynamical compressibility. In both cases, we introduce the volume of the object into consideration using a singular addition to the Hamiltonian function of the physical object, which allows using the concept of the Bogoliubov quasiaverage explicitly already on a dynamical level of description. We also discuss the relation to the same result known as the Hellmann-Feynman theorem in the framework of the quantum description of a physical object.

  19. Aplicación de algoritmos de control clásico, adaptable y robusto a sistemas dinámicos de parámetros variables; Classic, adaptable and robust control algorithm application, to variant parameter dynamic system

    Directory of Open Access Journals (Sweden)

    Orlando Regalón Anias

    2012-11-01

    Full Text Available Existen múltiples sistemas dinámicos cuyos modelos matemáticos se caracterizan por ser de primer orden y parámetros variables con el tiempo. En estos casos las herramientas clásicas no siempre logran un sistema decontrol que sea estable, posea un buen desempeño dinámico y rechace adecuadamente las perturbaciones, cuando el modelo de la planta se desvía del nominal, para el cual se realizó el diseño.En este trabajo se evalúa el comportamiento de tres estrategias de control en presencia de variación de parámetros. Estas son: control clásico, control adaptable y control robusto. Se realiza un estudio comparativo de las mismas en cuanto a complejidad del diseño, costo computacional de la implementación y sensibilidad ante variaciones en los parámetros y/o presencia de disturbios. Se llega a conclusiones que permiten disponer de criterios para la elección más adecuada, en dependencia de los requerimientos dinámicos que la aplicación demande, así como de los medios técnicos de que se disponga.  Many dynamic systems have first order mathematic models, with time variable parameters. In these cases, the classical tools do not satisfy at all control system stability, good performance and perturbation rejection, when the plant model differs from the nominal one, for which the controller was designed.In this article, three control strategies are evaluated in parameter variations and disturbance presence. The strategies are the followings: classical control, adaptive control and robust control. A comparative study is carried out, taking into account the design complexity, the computational cost and the sensitivity. The obtained conclusions helps to provide the criterion to choose the mostadequate control strategy, according to the necessary dynamic, as well as the available technical means.

  20. Scaling of quantum and classical resonance peaks for the quantum kicked rotor

    International Nuclear Information System (INIS)

    Sadgrove, M.; Wimberger, S.; Parkings, S.; Leonhardt, R.

    2005-01-01

    Full text: We present results which demonstrate the relationship between the quantum resonance peaks of the classical kicked rotor and a classical resonance phenomenon. Both types of behaviour may be described using the same formalism (known as the ε - classical standard map). Furthermore, a scaling law exists for classical and quantum resonances which reduces the dynamics to a stationary function of one parameter. (author)