Alternate treatments of jacobian singularities in polar coordinates within finite-difference schemes

Jacobian singularities of differential operators in curvilinear coordinates occur when the Jacobian determinant of the curvilinear-to-Cartesian mapping vanishes, thus leading to unbounded coefficients in partial differential equations. Within a finite-difference scheme, we treat the singularity at the pole of polar coordinates by setting up complementary equations. Such equations are obtained by either integral or smoothness conditions. They are assessed by application to analytically solvable steady-state heat-conduction problems.

Role of the range of the dipole function in the classical dynamics of molecular dissociation

The dissociation dynamics of heteronuclear diatomic molecules induced by infrared laser pulses is investigated within the framework of the classical driven Morse oscillator. The interaction between the molecule and the laser field described in the dipole formulation is given by the product of a time-dependent external field with a position-dependent permanent dipole function. The effects of changing the spatial range of the dipole function in the classical dissociation dynamics of large ensembles of trajectories are studied. Numerical calculations have been performed for distinct amplitudes and carrier frequencies of the external pulses and also for ensembles with different initial energies. It is found that there exist a set of values of the dipole range for which the dissociation probability can be completely suppressed. The dependence of the dissociation on the dipole range is explained through the examination of the Fourier series coefficients of the dipole function in the angle variable of the free system. In particular, the suppression of dissociation corresponds to dipole ranges for which the Fourier coefficients associated with nonlinear resonances are null and the chaotic region in the phase space is reduced to thin layers. In this context, it is shown that the suppression of dissociation of heteronuclear molecules for certain frequencies of the external field is a consequence of the finite range of the corresponding permanent dipole. © 2013 American Physical Society.

Numerical assessment of stability of interface discontinuous finite element pressure spaces

The stability of two recently developed pressure spaces has been assessed numerically: The space proposed by Ausas et al. [R.F. Ausas, F.S. Sousa, G.C. Buscaglia, An improved finite element space for discontinuous pressures, Comput. Methods Appl. Mech. Engrg. 199 (2010) 1019-1031], which is capable of representing discontinuous pressures, and the space proposed by Coppola-Owen and Codina [A.H. Coppola-Owen, R. Codina, Improving Eulerian two-phase flow finite element approximation with discontinuous gradient pressure shape functions, Int. J. Numer. Methods Fluids, 49 (2005) 1287-1304], which can represent discontinuities in pressure gradients. We assess the stability of these spaces by numerically computing the inf-sup constants of several meshes. The inf-sup constant results as the solution of a generalized eigenvalue problems. Both spaces are in this way confirmed to be stable in their original form. An application of the same numerical assessment tool to the stabilized equal-order P-1/P-1 formulation is then reported. An interesting finding is that the stabilization coefficient can be safely set to zero in an arbitrary band of elements without compromising the formulation's stability. An analogous result is also reported for the mini-element P-1(+)/P-1 when the velocity bubbles are removed in an arbitrary band of elements. (C) 2012 Elsevier B.V. All rights reserved.

Toeplitz operators on finite and infinite dimensional spaces with associated psi *-Fréchet algebras

The present thesis is a contribution to the multi-variable theory of Bergman and Hardy Toeplitz operators on spaces of holomorphic functions over finite and infinite dimensional domains. In particular, we focus on certain spectral invariant Frechet operator algebras F closely related to the local symbol behavior of Toeplitz operators in F. We summarize results due to B. Gramsch et.al. on the construction of Psi_0- and Psi^*-algebras in operator algebras and corresponding scales of generalized Sobolev spaces using commutator methods, generalized Laplacians and strongly continuous group actions. In the case of the Segal-Bargmann space H^2(C^n,m) of Gaussian square integrable entire functions on C^n we determine a class of vector-fields Y(C^n) supported in complex cones K. Further, we require that for any finite subset V of Y(C^n) the Toeplitz projection P is a smooth element in the Psi_0-algebra constructed by commutator methods with respect to V. As a result we obtain Psi_0- and Psi^*-operator algebras F localized in cones K. It is an immediate consequence that F contains all Toeplitz operators T_f with a symbol f of certain regularity in an open neighborhood of K. There is a natural unitary group action on H^2(C^n,m) which is induced by weighted shifts and unitary groups on C^n. We examine the corresponding Psi^*-algebra A of smooth elements in Toeplitz-C^*-algebras. Among other results sufficient conditions on the symbol f for T_f to belong to A are given in terms of estimates on its Berezin-transform. Local aspects of the Szegö projection P_s on the Heisenbeg group and the corresponding Toeplitz operators T_f with symbol f are studied. In this connection we apply a result due to Nagel and Stein which states that for any strictly pseudo-convex domain U the projection P_s is a pseudodifferential operator of exotic type (1/2, 1/2). The second part of this thesis is devoted to the infinite dimensional theory of Bergman and Hardy spaces and the corresponding Toeplitz operators. We give a new proof of a result observed by Boland and Waelbroeck. Namely, that the space of all holomorphic functions H(U) on an open subset U of a DFN-space (dual Frechet nuclear space) is a FN-space (Frechet nuclear space) equipped with the compact open topology. Using the nuclearity of H(U) we obtain Cauchy-Weil-type integral formulas for closed subalgebras A in H_b(U), the space of all bounded holomorphic functions on U, where A separates points. Further, we prove the existence of Hardy spaces of holomorphic functions on U corresponding to the abstract Shilov boundary S_A of A and with respect to a suitable boundary measure on S_A. Finally, for a domain U in a DFN-space or a polish spaces we consider the symmetrizations m_s of measures m on U by suitable representations of a group G in the group of homeomorphisms on U. In particular,in the case where m leads to Bergman spaces of holomorphic functions on U, the group G is compact and the representation is continuous we show that m_s defines a Bergman space of holomorphic functions on U as well. This leads to unitary group representations of G on L^p- and Bergman spaces inducing operator algebras of smooth elements related to the symmetries of U.

Complexity of classical dynamics of molecular systems. II. Finite statistical complexity of a water-Na+ system

The computational mechanics approach has been applied to the orientational behavior of water molecules in a molecular dynamics simulated water–Na + system. The distinctively different statistical complexity of water molecules in the bulk and in the first solvation shell of the ion is demonstrated. It is shown that the molecules undergo more complex orientational motion when surrounded by other water molecules compared to those constrained by the electric field of the ion. However the spatial coordinates of the oxygen atom shows the opposite complexity behavior in that complexity is higher for the solvation shell molecules. New information about the dynamics of water molecules in the solvation shell is provided that is additional to that given by traditional methods of analysis.

On Finite Element Methods for 2nd order (semi–) periodic Eigenvalue Problems

We deal with a class of elliptic eigenvalue problems (EVPs) on a rectangle Ω ⊂ R^2 , with periodic or semi–periodic boundary conditions (BCs) on ∂Ω. First, for both types of EVPs, we pass to a proper variational formulation which is shown to fit into the general framework of abstract EVPs for symmetric, bounded, strongly coercive bilinear forms in Hilbert spaces, see, e.g., [13, §6.2]. Next, we consider finite element methods (FEMs) without and with numerical quadrature. The aim of the paper is to show that well–known error estimates, established for the finite element approximation of elliptic EVPs with classical BCs, hold for the present types of EVPs too. Some attention is also paid to the computational aspects of the resulting algebraic EVP. Finally, the analysis is illustrated by two non-trivial numerical examples, the exact eigenpairs of which can be determined.

Pseudoradial Spaces: Finite Products and an Example From CH

∗ The first named author’s research was partially supported by GAUK grant no. 350, partially by the Italian CNR. Both supports are gratefully acknowledged. The second author was supported by funds of Italian Ministery of University and by funds of the University of Trieste (40% and 60%).

Well-Posedness of Diffusion-Wave Problem with Arbitrary Finite Number of Time Fractional Derivatives in Sobolev Spaces H^s

Mathematics Subject Classification 2010: 26A33, 33E12, 35S10, 45K05.

Finite dimensional ordered vector spaces with Riesz interpolation and Effros-Shen's unimodularity conjecture

Peer reviewed

Linear stern waves in finite depth channels

This paper formulates an analytically tractable problem for the wake generated by a long flat bottom ship by considering the steady free surface flow of an inviscid, incompressible fluid emerging from beneath a semi-infinite rigid plate. The flow is considered to be irrotational and two-dimensional so that classical potential flow methods can be exploited. In addition, it is assumed that the draft of the plate is small compared to the depth of the channel. The linearised problem is solved exactly using a Fourier transform and the Wiener-Hopf technique, and it is shown that there is a family of subcritical solutions characterised by a train of sinusoidal waves on the downstream free surface. The amplitude of these waves decreases as the Froude number increases. Supercritical solutions are also obtained, but, in general, these have infinite vertical velocities at the trailing edge of the plate. Consideration of further terms in the expansions suggests a way of canceling the singularity for certain values of the Froude number.

Stability and convergence of a finite volume method for the space fractional advection-dispersion equation

We consider the space fractional advection–dispersion equation, which is obtained from the classical advection–diffusion equation by replacing the spatial derivatives with a generalised derivative of fractional order. We derive a finite volume method that utilises fractionally-shifted Grünwald formulae for the discretisation of the fractional derivative, to numerically solve the equation on a finite domain with homogeneous Dirichlet boundary conditions. We prove that the method is stable and convergent when coupled with an implicit timestepping strategy. Results of numerical experiments are presented that support the theoretical analysis.

A comparison of finite difference and finite volume methods for solving the space fractional advection-dispersion equation with variable coefficients

Transport processes within heterogeneous media may exhibit non-classical diffusion or dispersion; that is, not adequately described by the classical theory of Brownian motion and Fick's law. We consider a space fractional advection-dispersion equation based on a fractional Fick's law. The equation involves the Riemann-Liouville fractional derivative which arises from assuming that particles may make large jumps. Finite difference methods for solving this equation have been proposed by Meerschaert and Tadjeran. In the variable coefficient case, the product rule is first applied, and then the Riemann-Liouville fractional derivatives are discretised using standard and shifted Grunwald formulas, depending on the fractional order. In this work, we consider a finite volume method that deals directly with the equation in conservative form. Fractionally-shifted Grunwald formulas are used to discretise the fractional derivatives at control volume faces. We compare the two methods for several case studies from the literature, highlighting the convenience of the finite volume approach.

A comparison of finite difference and finite volume methods for solving the space-fractional advection-dispersion equation with variable coefficients

Transport processes within heterogeneous media may exhibit non- classical diffusion or dispersion which is not adequately described by the classical theory of Brownian motion and Fick’s law. We consider a space-fractional advection-dispersion equation based on a fractional Fick’s law. Zhang et al. [Water Resources Research, 43(5)(2007)] considered such an equation with variable coefficients, which they dis- cretised using the finite difference method proposed by Meerschaert and Tadjeran [Journal of Computational and Applied Mathematics, 172(1):65-77 (2004)]. For this method the presence of variable coef- ficients necessitates applying the product rule before discretising the Riemann–Liouville fractional derivatives using standard and shifted Gru ̈nwald formulas, depending on the fractional order. As an alternative, we propose using a finite volume method that deals directly with the equation in conservative form. Fractionally-shifted Gru ̈nwald formulas are used to discretise the Riemann–Liouville fractional derivatives at control volume faces, eliminating the need for product rule expansions. We compare the two methods for several case studies, highlighting the convenience of the finite volume approach.

On the effect of topology on cellular automata rule spaces

This thesis presents an empirical study of the effects of topology on cellular automata rule spaces. The classical definition of a cellular automaton is restricted to that of a regular lattice, often with periodic boundary conditions. This definition is extended to allow for arbitrary topologies. The dynamics of cellular automata within the triangular tessellation were analysed when transformed to 2-manifolds of topological genus 0, genus 1 and genus 2. Cellular automata dynamics were analysed from a statistical mechanics perspective. The sample sizes required to obtain accurate entropy calculations were determined by an entropy error analysis which observed the error in the computed entropy against increasing sample sizes. Each cellular automata rule space was sampled repeatedly and the selected cellular automata were simulated over many thousands of trials for each topology. This resulted in an entropy distribution for each rule space. The computed entropy distributions are indicative of the cellular automata dynamical class distribution. Through the comparison of these dynamical class distributions using the E-statistic, it was identified that such topological changes cause these distributions to alter. This is a significant result which implies that both global structure and local dynamics play a important role in defining long term behaviour of cellular automata.

Classical and Cosserat plasticity and viscoplasticity models for slow granular flow

We consider models for the rheology of dense, slowly deforming granular materials based of classical and Cosserat plasticity, and their viscoplastic extensions that account for small but finite particle inertia. We determine the scale for the viscosity by expanding the stress in a dimensionless parameter that is a measure of the particle inertia. We write the constitutive relations for classical and Cosserat plasticity in stress-explicit form. The viscoplastic extensions are made by adding a rate-dependent viscous stress to the plasticity stress. We apply the models to plane Couette flow, and show that the classical plasticity and viscoplasticity models have features that depart from experimental observations; the prediction of the Cosserat viscoplasticity model is qualitatively similar to that of Cosserat plasticity, but the viscosities modulate the thickness of the shear layer.