Bounds on integrals of the Wigner function: The hyperbolic case

Wigner functions play a central role in the phase space formulation of quantum mechanics. Although closely related to classical Liouville densities, Wigner functions are not positive definite and may take negative values on subregions of phase space. We investigate the accumulation of these negative values by studying bounds on the integral of an arbitrary Wigner function over noncompact subregions of the phase plane with hyperbolic boundaries. We show using symmetry techniques that this problem reduces to computing the bounds on the spectrum associated with an exactly solvable eigenvalue problem and that the bounds differ from those on classical Liouville distributions. In particular, we show that the total "quasiprobability" on such a region can be greater than 1 or less than zero. (C) 2005 American Institute of Physics.

On the chaotic instability of a nonsliding liquid-filled top with a small spheroidal base via Melnikov-Holmes-Marsden integrals

Chaotic orientations of a top containing a fluid filled cavity are investigated analytically and numerically under small perturbations. The top spins and rolls in nonsliding contact with a rough horizontal plane and the fluid in the ellipsoidal shaped cavity is considered to be ideal and describable by finite degrees of freedom. A Hamiltonian structure is established to facilitate the application of Melnikov-Holmes-Marsden (MHM) integrals. In particular, chaotic motion of the liquid-filled top is identified to be arisen from the transversal intersections between the stable and unstable manifolds of an approximated, disturbed flow of the liquid-filled top via the MHM integrals. The developed analytical criteria are crosschecked with numerical simulations via the 4th Runge-Kutta algorithms with adaptive time steps.

Numerical methods for strong solutions of stochastic differential equations: an overview

This paper gives a review of recent progress in the design of numerical methods for computing the trajectories (sample paths) of solutions to stochastic differential equations. We give a brief survey of the area focusing on a number of application areas where approximations to strong solutions are important, with a particular focus on computational biology applications, and give the necessary analytical tools for understanding some of the important concepts associated with stochastic processes. We present the stochastic Taylor series expansion as the fundamental mechanism for constructing effective numerical methods, give general results that relate local and global order of convergence and mention the Magnus expansion as a mechanism for designing methods that preserve the underlying structure of the problem. We also present various classes of explicit and implicit methods for strong solutions, based on the underlying structure of the problem. Finally, we discuss implementation issues relating to maintaining the Brownian path, efficient simulation of stochastic integrals and variable-step-size implementations based on various types of control.

Application of X-ray microtomography to numerical simulations of agglomerate breakage by distinct element method

Computer-aided tomography has been used for many years to provide significant information about the internal properties of an object, particularly in the medical fraternity. By reconstructing one-dimensional (ID) X-ray images, 2D cross-sections and 3D renders can provide a wealth of information about an object's internal structure. An extension of the methodology is reported here to enable the characterization of a model agglomerate structure. It is demonstrated that methods based on X-ray microtomography offer considerable potential in the validation and utilization of distinct element method simulations also examined.

Theory of strongly correlated electron systems. I. Intersite coulomb interaction and the approximation of renormalized fermions in total energy calculations

The diagrammatic strong-coupling perturbation theory (SCPT) for correlated electron systems is developed for intersite Coulomb interaction and for a nonorthogonal basis set. The construction is based on iterations of exact closed equations for many - electron Green functions (GFs) for Hubbard operators in terms of functional derivatives with respect to external sources. The graphs, which do not contain the contributions from the fluctuations of the local population numbers of the ion states, play a special role: a one-to-one correspondence is found between the subset of such graphs for the many - electron GFs and the complete set of Feynman graphs of weak-coupling perturbation theory (WCPT) for single-electron GFs. This fact is used for formulation of the approximation of renormalized Fermions (ARF) in which the many-electron quasi-particles behave analogously to normal Fermions. Then, by analyzing: (a) Sham's equation, which connects the self-energy and the exchange- correlation potential in density functional theory (DFT); and (b) the Galitskii and Migdal expressions for the total energy, written within WCPT and within ARF SCPT, a way we suggest a method to improve the description of the systems with correlated electrons within the local density approximation (LDA) to DFT. The formulation, in terms of renormalized Fermions LIDA (RF LDA), is obtained by introducing the spectral weights of the many electron GFs into the definitions of the charge density, the overlap matrices, effective mixing and hopping matrix elements, into existing electronic structure codes, whereas the weights themselves have to be found from an additional set of equations. Compared with LDA+U and self-interaction correction (SIC) methods, RF LDA has the advantage of taking into account the transfer of spectral weights, and, when formulated in terms of GFs, also allows for consideration of excitations and nonzero temperature. Going beyond the ARF SCPT, as well as RF LIDA, and taking into account the fluctuations of ion population numbers would require writing completely new codes for ab initio calculations. The application of RF LDA for ab initio band structure calculations for rare earth metals is presented in part 11 of this study (this issue). (c) 2005 Wiley Periodicals, Inc.

Quantum effect induced reverse kinetic molecular sieving in microporous materials

We report kinetic molecular sieving of hydrogen and deuterium in zeolite rho at low temperatures, using atomistic molecular dynamics simulations incorporating quantum effects via the Feynman-Hibbs approach. We find that diffusivities of confined molecules decrease when quantum effects are considered, in contrast with bulk fluids which show an increase. Indeed, at low temperatures, a reverse kinetic sieving effect is demonstrated in which the heavier isotope, deuterium, diffuses faster than hydrogen. At 65 K, the flux selectivity is as high as 46, indicating a good potential for isotope separation.

On the chaotic rotation of a liquid-filled gyrostat via the Melnikov-Holmes-Marsden integral

The non-linear motions of a gyrostat with an axisymmetrical, fluid-filled cavity are investigated. The cavity is considered to be completely filled with an ideal incompressible liquid performing uniform rotational motion. Helmholtz theorem, Euler's angular momentum theorem and Poisson equations are used to develop the disturbed Hamiltonian equations of the motions of the liquid-filled gyrostat subjected to small perturbing moments. The equations are established in terms of a set of canonical variables comprised of Euler angles and the conjugate angular momenta in order to facilitate the application of the Melnikov-Holmes-Marsden (MHM) method to investigate homoclinic/heteroclinic transversal intersections. In such a way, a criterion for the onset of chaotic oscillations is formulated for liquid-filled gyrostats with ellipsoidal and torus-shaped cavities and the results are confirmed via numerical simulations. (c) 2006 Elsevier Ltd. All rights reserved.

Quantum effects on adsorption and diffusion of hydrogen and deuterium in microporous materials

Monte Carlo and molecular dynamics simulations and neutron scattering experiments are used to study the adsorption and diffusion of hydrogen and deuterium in zeolite Rho in the temperature range of 30-150 K. In the molecular simulations, quantum effects are incorporated via the Feynman-Hibbs variational approach. We suggest a new set of potential parameters for hydrogen, which can be used when Feynman-Hibbs variational approach is used for quantum corrections. The dynamic properties obtained from molecular dynamics simulations are in excellent agreement with the experimental results and show significant quantum effects on the transport at very low temperature. The molecular dynamics simulation results show that the quantum effect is very sensitive to pore dimensions and under suitable conditions can lead to a reverse kinetic molecular sieving with deuterium diffusing faster than hydrogen.

Sigmoidal cosine series on the interval

We construct a set of functions, say, psi([r])(n) composed of a cosine function and a sigmoidal transformation gamma(r) of order r > 0. The present functions are orthonormal with respect to a proper weight function on the interval [-1, 1]. It is proven that if a function f is continuous and piecewise smooth on [-1, 1] then its series expansion based on psi([r])(n) converges uniformly to f so long as the order of the sigmoidal transformation employed is 0 < r

Visualization of Cerenkov radiation and the fields of a moving charge

For some physics students, the concept of a particle travelling faster than the speed of light holds endless fascination, and. Cerenkov radiation is a visible consequence of a charged particle travelling through a medium at locally superluminal velocities. The Heaviside-Feynman equations for calculating the magnetic and electric fields of a moving charge have been known for many decades, but it is only recently that the computing power to plot the fields of such a particle has become readily available for student use. This paper investigates and illustrates the calculation of Maxwell's D field in homogeneous isotropic media for arbitrary, including superluminal, constant velocity, and uses the results as a basis for discussing energy transfer in the electromagnetic field.

Vibration of symmetrically laminated thick super elliptical plates

This paper reports a free vibration analysis of thick plates with rounded corners subject to a free, simply-supported or clamped boundary condition. The plate perimeter is defined by a super elliptic function with a power defining the shape ranging from an ellipse to a rectangle. To incorporate transverse shear deformation, the Reddy third-order plate theory is employed. The energy integrals incorporating shear deformation and rotary inertia are formulated and the p-Ritz procedures are used to derive the governing eigenvalue equation. Numerical examples for plates with different shapes and boundary conditions are solved and their frequency parameters, where possible, are compared with known results. Parametric studies are carried out to show the sensitivities of frequency parameters by varying the geometry, fibre stacking sequence, and boundary condition. (C) 1999 Academic Press.

Cracks of higher modes in Cosserat continua

Rotational degrees of freedom in Cosserat continua give rise to higher fracture modes. Three new fracture modes correspond to the cracks that are surfaces of discontinuities in the corresponding components of independent Cosserat rotations. We develop a generalisation of J- integral that includes these additional degrees of freedom. The obtained path-independent integrals are used to develop a criterion of crack propagation for a special type of failure in layered materials with sliding layers. This fracture propagates as a progressive bending failure of layers – a “bending crack that is, a crack that can be represented as a distribution of discontinuities in the layer bending. This situation is analysed using a 2D Cosserat continuum model. Semi-infinite bending crack normal to layering is considered. The moment stress concentrates along the line that is a continuation of the crack and has a singularity of the power − 1/4. A model of process zone is proposed for the case when the breakage of layers in the process of bending crack propagation is caused by a crack (microcrack in our description) growing across the layer adjacent to the crack tip. This growth is unstable (in the moment-controlled loading), which results in a typical descending branch of moment stress – rotation discontinuity relationship and hence in emergence of a Barenblatt-type process zone at the tip of the bending crack.