Mechanistic proposal for the zeolite catalyzed methylation of aromatic compounds

Alkylation and methylation reactions are important reactions in petrochemical production and form part of the reaction mechanism of many hydrocarbon transformation processes. Here, a new reaction mechanism is explored for the zeolite catalyzed methylation of arenes using quantum chemical calculations. It is proposed that the most substituted methylbenzenes, which will reside predominantly on the protonated form when adsorbed in a zeolite, can react directly with a neutral methanol molecule in the vicinity, thereby initiating the methylation reaction without having to return a proton to the zeolite surface. The calculated barriers are quite low, indicating that the suggested mechanism is plausible. This route might explain how the most substituted methylbenzenes can function as efficient reaction intermediates in the methanol to hydrocarbons reaction without themselves acting as catalyst poisons as a consequence of their high proton affinities.     

A method for estimating the orientation of a directional sound source from source directivity and multi-microphone recordings: principles and application

Taking into account directivity of real sound sources makes it possible to try solving an interesting and biologically relevant problem: estimating the orientation in three-dimensional space of a directional sound source. The source, of known directivity, produces a broadband signal (in the ultrasonic range, in this application) that is recorded by microphones whose position with respect to source is known. An analytical method to process the recorded signals and estimate source orientation is developed in this paper. Experiments testing method performance in estimating source orientation were performed both in a laboratory environment with a Polaroid transducer as source and in a flight room with a Myotis daubentonii bat. In the first case, results showed the estimation method to be accurate and pointed out its limitations. The latter case is significant as an example biological application of the method for extracting behavioral features from bats; results are compared with alternative calculations based on microphone root-mean-square (rms)-pressure values.     

Configuration interactions constrained by energy density functionals

A new method for constructing a Hamiltonian for configuration interaction calculations with constraints to energies of spherical configurations obtained with energy-density-functional (EDF) methods is presented. This results in a unified model that reproduced the EDF binding-energy in the limit of single-Slater determinants, but can also be used for obtaining energy spectra and correlation energies with renormalized nucleon–nucleon interactions. The three-body and/or density-dependent terms that are necessary for good nuclear saturation properties are contained in the EDF. Applications to binding-energies and spectra of nuclei in the region above ²⁰⁸Pb are given.     

The off-line group seat reservation problem

In this paper we address the problem of assigning seats in a train for a group of people traveling together. We consider two variants of the problem. One is a special case of two-dimensional knapsack where we consider the train as having fixed size and the objective is to maximize the utilization of the seats in the train. The second is a special case of two-dimensional bin packing where all requests must be accommodated while trying to minimize the number of passenger cars needed. For both variants of the problem we present a number of bounds and develop exact algorithms. Computational results are presented for various instances based on realistic data, and from the packing literature adapted to the problems addressed.     

Continuous dependence estimates for viscosity solutions of integro-PDEs

We present a general framework for deriving continuous dependence estimates for, possibly polynomially growing, viscosity solutions of fully nonlinear degenerate parabolic integro-PDEs. We use this framework to provide explicit estimates for the continuous dependence on the coefficients and the “Lévy measure” in the Bellman/Isaacs integro-PDEs arising in stochastic control/differential games. Moreover, these explicit estimates are used to prove regularity results and rates of convergence for some singular perturbation problems. Finally, we illustrate our results on some integro-PDEs arising when attempting to price European/American options in an incomplete stock market driven by a geometric Lévy process. Many of the results obtained herein are new even in the convex case where stochastic control theory provides an alternative to our pure PDE methods.     

A comparison study on multivariant and univariant finite elements for three-dimensional incompressible viscous flows

In this paper, four quadratic hexahedron elements are considered and assessed for analysis of an incompressible viscous flow underlying the mixed finite element method. We classify the investigated elements as multivariant and univariant finite elements. With the same number of pressure unknowns, multivariant elements are more constrained when the number of elements per side is larger than 10, as compared with that of continuous pressure elements. In multivariant eléments, the coding is complicated by the appearance of restricted degrees of freedom at mid-face and mid-edge nodes. The comparison consequently should be made via numerical example against the analytical problem.     

Least-squares spectral method for solving advective population balance problems

The combined CFD-PBE (population balance models) are computationally intensive requiring efficient numerical methods for solving practical problems. In this paper, a high order method is presented based on the least-squares method (LSM) for the solution of a spatial-dependent population balance equation which includes advective processes. Numerical experiments are performed in order to study the behavior of the proposed method for one-dimensional cases using model problems with analytical solutions.     

Decoupling of magnetically interacting crystallites of goethite

The magnetic properties of synthetic goethite, precipitated from a SiO₂-containing Fe(III) solution, have been studied. The Mössbauer spectra show the coexistence of a quadrupole doublet and a magnetically split component in a large temperature range. The area ratio of these two components depends strongly on temperature, indicating a normal superparamagnetic behaviour of isolated crystallites. This is in contrast to the behaviour normally exhibited by pure samples of microcrystalline goethite, in which strong magnetic interactions among the crystallites lead to a superferromagnetic behaviour. The results show that the magnetic interactions among the crystallites are drastically diminished when amorphous SiO₂ separates the goethite crystallites.