Fischer--Tropsch, hydrotreating and superClaus catalysts

In modern society the application of catalysts, and hence, research in the field of catalysis, is becoming more and more important. In the strongly increasing chemical industry most reaction processes are performed with the aid of catalysts. Knowledge about the structure of the active sites present at the surface of catalysts will facilitate the design of new catalysts with better performances. Such knowledge can be obtained by Mössbauer spectroscopy, which is an excellent in-situ characterization technique due to the high penetrating power of the γ-radiation used and the sensitivity of the spectral parameters for the chemical state and local environment of the Mössbauer atoms.     

Lower semicontinuity of quasi-convex integrals in BV

Some boundedness properties for an extension operator are proved and used together with techniques of Maly [24], Meyers [29], Fonseca and Müller [13] and Fonseca and Marcellini [12] to obtain lower semicontinuity results in BV for quasiconvex integrals of super-linear growth. Received January 25, 1997 / Accepted October 3, 1997     

Algebraic representation of the linear problem as a method to construct the Darboux-Bäcklund transformation

An effective algorithm to construct the Darboux matrix based on the dressing method is proposed. Our approach consists in representing the linear problem as a system of algebraic constraints on two matrices. The Darboux matrix is determined from the requirement that the Darboux-Bäcklund transformation preserves these constraints. A non-isospectral deformation of the derivative nonlinear Schrödinger equation is discussed as an example.     

A new insight into the understanding of the collapsed form of poly(N-isopropylacrylamide) molecules

Possible collapsed forms of poly(N-isopropylacrylamide) molecules are reviewed on the basis of first principle calculations. Various configurations and associated conformations are detailed. The calculated optimized structures exhibit different possibilities of creating networks of intra-molecular bonds of the hydrogen type. We show that the most remarkable one is able to form a local, self-saturated and well ordered helix. We also indicate in which direction the synthesis of the molecule should be oriented to improve its global behavior in term of hydrophobic/hydrophilic behavior.     

Semigroups of matrices of intermediate growth

Finitely generated linear semigroups over a field K that have intermediate growth are considered. New classes of such semigroups are found and a conjecture on the equivalence of the subexponential growth of a finitely generated linear semigroup S and the nonexistence of free noncommutative subsemigroups in S, or equivalently the existence of a nontrivial identity satisfied in S, is stated. This ‘growth alternative’ conjecture is proved for linear semigroups of degree 2, 3 or 4. Certain results supporting the general conjecture are obtained. As the main tool, a new combinatorial property of groups is introduced and studied.     

Shape transition from InAs quantum dash to quantum dot on InP(3 1 1)A

We report on the shape transition from InAs quantum dashes to quantum dots (QDs) on lattice-matched GaInAsP on InP(3 1 1)A substrates. InAs quantum dashes develop during chemical-beam epitaxy of 3.2 monolayers InAs, which transform into round InAs QDs by introducing a growth interruption without arsenic flux after InAs deposition. The shape transition is solely attributed to surface properties, i.e., increase of the surface energy and symmetry under arsenic deficient conditions. The round QD shape is maintained during subsequent GaInAsP overgrowth because the reversed shape transition from dot to dash is kinetically hindered by the decreased ad-atom diffusion under arsenic flux.     

Artificial time integration

Many recent algorithmic approaches involve the construction of a differential equation model for computational purposes, typically by introducing an artificial time variable. The actual computational model involves a discretization of the now time-dependent differential system, usually employing forward Euler. The resulting dynamics of such an algorithm is then a discrete dynamics, and it is expected to be “close enough” to the dynamics of the continuous system (which is typically easier to analyze) provided that small – hence many – time steps, or iterations, are taken. Indeed, recent papers in inverse problems and image processing routinely report results requiring thousands of iterations to converge. This makes one wonder if and how the computational modeling process can be improved to better reflect the actual properties sought. In this article we elaborate on several problem instances that illustrate the above observations. Algorithms may often lend themselves to a dual interpretation, in terms of a simply discretized differential equation with artificial time and in terms of a simple optimization algorithm; such a dual interpretation can be advantageous. We show how a broader computational modeling approach may possibly lead to algorithms with improved efficiency. AMS subject classification (2000)  65L05, 65M32, 65N21, 65N22, 65D18     

Backward extensions of subnormal operators

The concept of backward extension for subnormal weighted shifts is generalized to arbitrary subnormal operators. Several differences and similarities in these contexts are explored, with emphasis on the structure of the underlying measures.