Spline prewavelets for non-uniform knots

Summary In this paper, we develop a framework suitable for performing a multiresolution analysis using univariate spline spaces of arbitrary degree and with non-uniform knot-sequences. To this end, we show, among other things, the existence of compactly supported prewavelets and of prewavelets that are globally supported, but decay exponentially. In each case we obtain a decomposition of a fine spline space as a sum of a coarse spline space plus a spline space spanned by prewavelets.     

Spline collocation for strongly elliptic equations on the torus

Summary We prove convergence and error estimates in Sobolev spaces for the collocation method with tensor product splines for strongly elliptic pseudodifferential equations on the torus. Examples of applications include elliptic partial differential equations with periodic boundary conditions but also the classical boundary integral operators of potential theory on torus-shaped domains in three or more dimensions. For odd-degree splines, we prove convergence of nodal collocation for any strongly elliptic operator. For even-degree splines and midpoint collocation, we find an additional condition for the convergence which is satisfied for the classical boundary integral operators. Our analysis is a generalization to higher dimensions of the corresponding analysis of Arnold and Wendland [4].     

A generic view of Dantzig-Wolfe decomposition in mixed integer programming

The Dantzig-Wolfe reformulation principle is presented based on the concept of generating sets. The use of generating sets allows for an easy extension to mixed integer programming. Moreover, it provides a unifying framework for viewing various column generation practices, such as relaxing or tightening the column generation subproblem and introducing stabilization techniques.     

Chromatic polynomial, q-binomial counting and colored Jones function

We define a q-chromatic function and q-dichromate on graphs and compare it with existing graph functions. Then we study in more detail the class of general chordal graphs. This is partly motivated by the graph isomorphism problem. Finally we relate the q-chromatic function to the colored Jones function of knots. This leads to a curious expression of the colored Jones function of a knot diagram K as a chromatic operator applied to a power series whose coefficients are linear combinations of long chord diagrams. Chromatic operators are directly related to weight systems by the work of Chmutov, Duzhin, Lando and Noble, Welsh.     

Quantitative Comparison of REAPDOR and TRAPDOR Experiments by Numerical Simulations and Determination of H–Al Distances in Zeolites

Quantitative H–Al distances in acid sites of two zeolites with MFI and IFR framework topology were obtained by numerical simulation of ¹H{²⁷Al} rotational echo adiabatic passage double resonance (REAPDOR) experiments. A ²⁷Al offset-dependent data set yields for each resolved ¹H NMR line a corresponding nuclear electric quadrupole coupling constant of the neighboring ²⁷Al site. This information is used for analyzing a second data set for on-resonance irradiation, where the dipolar evolution time (number of rotor cycles) was varied, to yield the ¹H–²⁷Al dipolar coupling constant. Numerical simulations indicate that the REAPDOR method does not depend significantly on the polar angles, defining the orientation of the electric field gradient tensor of ²⁷Al with respect to the Al–H dipolar vector. In contrast, the transfer of populations in double resonance sequence is sensitive to these angles, and it can be thus used to measure them.     

Bubble point pressure estimates from Gibbs ensemble simulations

Bubble pressure points of ethanol–1,1,1,2,3,3,3-heptafluoropropane (HFC-227ea refrigerant) mixtures from the third Industrial Fluid Properties Simulation Challenge are computed using publicly available molecular simulation software. Several published force fields are compared against the known answers provided in the contest guidelines and the best force fields are used to make predictions for the unknown results.