Ab initio predictions of zeolite structures and Si NMR chemical shifts

A recent shell-model potential parameterized on ab initio data is used for predicting the all-silica structures of zeolites MFI, MEI, MTW, TON, FAU and of α-quartz. Cluster models are defined around each site and the ²⁹Si NMR shielding constants are calculated by ab initio techniques (GIAO-HF). Good agreement with observed ²⁹Si NMR chemical shifts is found. Comparison is made with shifts calculated for observed structures. The structures predicted by the ab initio shell-model potential prove as accurate as the observed ones when judged on the quality of the calculated ²⁹Si NMR spectra.     

SEFE without Mapping via Large Induced Outerplane Graphs in Plane Graphs

We show that every n‐vertex planar graph admits a simultaneous embedding without mapping and with fixed edges with any ‐vertex planar graph. In order to achieve this result, we prove that every n‐vertex plane graph has an induced outerplane subgraph containing at least vertices. Also, we show that every n‐vertex planar graph and every n‐vertex planar partial 3‐tree admit a simultaneous embedding without mapping and with fixed edges.     

Gas storage valuation applying numerically constructed recombining trees

The liberalization of European natural gas markets forces market participants to base their decisions on market prices. For owners and operators of natural gas storage facilities it is therefore necessary to take market prices into account for their decisions. In this framework this paper provides a new approach for the valuation of natural gas storage facilities. Using stochastic dynamic programming on multinomial recombining trees, the optimal storage strategy and value are determined. For this we (i) estimate the deterministic and random impacts on natural gas prices, (ii) simulate gas prices considering the results of the first step, (iii) construct numerically the recombining tree using the simulation results, (iv) determine the optimal storage strategy and value. Besides the determination of the optimal storage value and operation schedule the value quantiles are calculated. Via the quantiles relevant risk measures like value at risk and conditional value at risk are determined.     

Group activity selection problem with approval preferences

We consider a setting where one has to organize one or several group activities for a set of agents. Each agent will participate in at most one activity, and her preferences over activities depend on the number of participants in the activity. The goal is to assign agents to activities based on their preferences in a way that is socially optimal and/or stable. We put forward a general model for this setting, which is a natural generalization of anonymous hedonic games. We then focus on a special case of our model where agents’ preferences are binary, i.e., each agent classifies all pairs of the form ‘(activity, group size)’ into ones that are acceptable and ones that are not. We formulate several solution concepts for this scenario, and study them from the computational point of view, providing hardness results for the general case as well as efficient algorithms for settings where agents’ preferences satisfy certain natural constraints.     

A stable high-order Spectral Difference method for hyperbolic conservation laws on triangular elements

Numerical schemes using piecewise polynomial approximation are very popular for high order discretization of conservation laws. While the most widely used numerical scheme under this paradigm appears to be the Discontinuous Galerkin method, the Spectral Difference scheme has often been found attractive as well, because of its simplicity of formulation and implementation. However, recently it has been shown that the scheme is not linearly stable on triangles. In this paper we present an alternate formulation of the scheme, featuring a new flux interpolation technique using Raviart–Thomas spaces, which proves stable under a similar linear analysis in which the standard scheme failed. We demonstrate viability of the concept by showing linear stability both in the semi-discrete sense and for time stepping schemes of the SSP Runge–Kutta type. Furthermore, we present convergence studies, as well as case studies in compressible flow simulation using the Euler equations.     

On two-coefficient identification in elliptic variational inequalities

Abstract

This paper is concerned with elliptic variational inequalities that depend on two parameters. First, we investigate the dependence of the solution of the forward problem on these parameters and prove a Lipschitz estimate. Then, we study the inverse problem of identification of these two parameters and formulate two optimization approaches to this parameter identification problem. We extend the output least-squares approach, provide an existence result and establish a convergence result for finite-dimensional approximation. Further, we investigate the modified output least-squares approach which is based on energy functionals. This latter approach can be related to vector approximation.     

On the p-version approximation in the boundary element method for a variational inequality of the second kind modelling unilateral contact and given friction

In this paper we complement recent work of Maischak and Stephan on adaptive hp-versions of the BEM for unilateral Signorini problems, respectively on FEM-BEM coupling in its h-version for a nonlinear transmission problem modelling Coulomb friction contact. Here we focus on the boundary element method in its p-version to treat a scalar variational inequality of the second kind that models unilateral contact and Coulomb friction in elasticity together. This leads to a nonconforming discretization scheme. In contrast to the work cited above and to a related paper of Guediri on a boundary variational inequality of the second kind modelling friction we take the quadrature error of the friction functional into account of the error analysis. At first without any regularity assumptions, we prove convergence of the BEM Galerkin approximation in the energy norm. Then under mild regularity assumptions, we establish an a priori error estimate that is based on a novel Céa–Falk lemma for abstract variational inequalities of the second kind.     

On the invariant translation approximation property for discrete groups

Recently J.Roe considered the question of whether for a discrete group the reduced group -algebra is the fixed point algebra of Ad acting on the uniform Roe algebra . is said to have the invariant translation approximation property in this case. We consider a slight generalization of this property which, for exact , is equivalent to the operator space approximation property of . We also give a new characterization of exactness and a short proof of the equivalence of exactness of and exactness of for discrete groups.

     

Singularities of secant maps of immersed surfaces

The secant map of an immersion sends a pair of points to the direction of the line joining the images of the points under the immersion. The germ of the secant map of a generic codimension-c immersion $X\!\!:{\mathbb R}^n \to {\mathbb R}^{n+c}The secant map of an immersion sends a pair of points to the direction of the line joining the images of the points under the immersion. The germ of the secant map of a generic codimension-c immersion X:\mathbb Rⁿ ? \mathbb R^n+cX\!\!:{\mathbb R}^n \to {\mathbb R}^{n+c} at the diagonal in the source is a \mathbb Z₂{\mathbb Z}_2 stable map-germ \mathbb R²ⁿ ? \mathbb R^n+c-1{\mathbb R}^{2n} \to {\mathbb R}^{n+c-1} in the following cases: (i) c≥ 2 and (2n,n + c − 1) is a pair of dimensions for which the \mathbb Z₂{\mathbb Z}_2 stable germs of rank at least n are dense, and (ii) for generically immersed surfaces (i.e., n = 2 and any c≥ 1). In the latter surface case the A^{\mathbb Z₂}{\mathcal A}^{{\mathbb Z}_2}-classification of germs of secant maps at the diagonal is described and it is related to the A{\mathcal A}-classification of certain singular projections of the surfaces.     

Aperture-Angle and Hausdorff-Approximation of Convex Figures

The aperture angle α(x,Q) of a point x ∉ Q in the plane with respect to a convex polygon Q is the angle of the smallest cone with apex x that contains Q. The aperture angle approximation error of a compact convex set C in the plane with respect to an inscribed convex polygon Q⊂C is the minimum aperture angle of any x∈C∖Q with respect to Q. We show that for any compact convex set C in the plane and any k>2, there is an inscribed convex k-gon Q⊂C with aperture angle approximation error . This bound is optimal, and settles a conjecture by Fekete from the early 1990s. The same proof technique can be used to prove a conjecture by Brass: If a polygon P admits no approximation by a sub-k-gon (the convex hull of k vertices of P) with Hausdorff distance σ, but all subpolygons of P (the convex hull of some vertices of P) admit such an approximation, then P is a (k+1)-gon. This implies the following result: For any k>2 and any convex polygon P of perimeter at most 1 there is a sub-k-gon Q of P such that the Hausdorff-distance of P and Q is at most  . This research was supported by the Korea Research Foundation Grant funded by the Korean Government (MOEHRD) (KRF-2006-311-D00763). NICTA is funded through the Australian Government’s Backing Australia’s Ability initiative, in part through the Australian Research Council.