Search for a reliable methodology for PSD determination based on a combined molecular simulation-regularization-experimental approach: The case of PHTS materials

We present here a methodology for searching a robust pore size distribution (PSD) for adsorbent materials. The method is based on a combination of individual adsorption isotherms, obtained from Grand Canonical Monte Carlo simulations, a regularization procedure to invert the adsorption integral equation (Tikhonov regularization solved by singular value decomposition), and the needed experimental adsorption isotherm. The selection of several parameters from the available choices to start the procedure are discussed here: the size of the kernel (number of individual pores and number of experimental adsorption points to be included), the fulfillment of the Discrete Picard condition, and the L-curve criteria, all leading to find a reliable and robust PSD. The procedure is applied to plugged hexagonal templated silicas (PHTS), synthesized, and characterized in our laboratory.     

An Algebraic Method for the Exact Solution of the Partition Function of the Canonical Ensemble in Nuclear Multifragmentation

We propose a unified method for deducing recursive relations for the canonical partition function of a system of noninteracting particles with charge conservation if the particles follow the Bose–Einstein, Fermi–Dirac, or Maxwell–Boltzmann statistics or parastatistics. For all these types of statistics, we find recursive relations for the partition function of a new statistical model of nuclear multifragmentation with electric charge and baryon number conservation, accounting for the internal degrees of freedom of the nuclear fragments.     

K X-ray production cross sections for 40-180 keV protons

Considering the importance of the X-ray production cross sections for the determination of the element concentrations in a given material, we have measured them experimentally for Al Si, Sc, Ti, V, Fe, Co, Ni and Cu bombarded by protons with energies ranging from 40 to 180 keV. This revised version was published online in July 2006 with corrections to the Cover Date.     

Estimation in the continuous time mover‐stayer model with an application to bond ratings migration

The usual tool for modelling bond ratings migration is a discrete, time‐homogeneous Markov chain. Such model assumes that all bonds are homogeneous with respect to their movement behaviour among rating categories and that the movement behaviour does not change over time. However, among recognized sources of heterogeneity in ratings migration is age of a bond (time elapsed since issuance). It has been observed that young bonds have a lower propensity to change ratings, and thus to default, than more seasoned bonds. The aim of this paper is to introduce a continuous, time‐non‐homogeneous model for bond ratings migration, which also incorporates a simple form of population heterogeneity. The specific form of heterogeneity postulated by the proposed model appears to be suitable for modelling the effect of age of a bond on its propensity to change ratings. This model, called a mover–stayer model, is an extension of a Markov chain. This paper derives the maximum likelihood estimators for the parameters of a continuous time mover–stayer model based on a sample of independent continuously monitored histories of the process, and develops the likelihood ratio statistic for discriminating between the Markov chain and the mover–stayer model. The methods are illustrated using a sample of rating histories of young corporate issuers. For these issuers the default probabilities predicted by the Markov chain and mover–stayer models are different. In particular for 1–4 years old bonds the mover–stayer model estimates substantially lower default probabilities from rating C than a Markov chain. Copyright © 2004 John Wiley & Sons, Ltd.     

Polariton gap solitary waves in semiconductor microcavities

We study nonlinear dynamics of optical pulse propagation in the spectral region inside the polariton gap. It is shown that the Kerr nonlinearity can lead to formation of solitary waves in this region of frequencies.     

Dynamics and spectra of excited states of water-micellar suspensions of single-walled carbon nanotubes

The dynamics of the photoinduced differential absorption and excited-state bleaching spectra of single-walled carbon nanotubes suspended in a micellar solution were studied in the spectral range from 40 to 1000 nm within a time interval from 70 fs to 150 ps under excitation by 50-fs pulses with photon energies 2 and 4 eV. The bleaching and absorption bands were observed in the spectra; the positions of the bleaching peaks were independent of the photon energy of the exciting femtosecond pulse in the range 2–4 eV. It was established that, for delay times shorter than 1 ps, the shape of the differential spectrum of excited nanotubes coincided with the shape of the second derivative of the absorption spectrum of unexcited nanotubes in the frequency range of exciting pulse above 18000 cm^?1 (the range of absorption bands of metallic nanotubes). In the frequency range below 16000 cm^?1 (the range of absorption peaks of semiconducting nanotubes), the bleaching peaks in the differential spectrum of excited nanotubes undergo a high-frequency shift of 200–300 cm^?1 with respect to the second-derivative spectrum of unexcited nanotubes. The excited-state relaxation rate constants were measured. They are well approximated by the exponential dependences and depend on the probe-pulse wavelength. An assumption was made about the nature of the observed spectra of excited nanotubes and about the excitation relaxation.     

Index Heuristics for Multiclass M/G/1 Systems with Nonpreemptive Service and Convex Holding Costs

We consider the optimal service control of a multiclass M/G/1 queueing system in which customers are served nonpreemptively and the system cost rate is additive across classes and increasing convex in the numbers present in each class. Following Whittle's approach to a class of restless bandit problems, we develop a Langrangian relaxation of the service control problem which serves to motivate the development of a class of index heuristics. The index for a particular customer class is characterised as a fair charge for service of that class. The paper develops these indices and reports an extensive numerical investigation which exhibits strong performance of the index heuristics for both discounted and average costs.     

Pressure Stabilization Method for Steady Viscous Flows in a System of Pipes

This paper deals with a singular perturbation of the stationary Stokes and Navier-Stokes systems. The term ε²Δp is added to the continuity equation, where ε is a small parameter. For a domain with cylindrical outlets to infinity and exponentially decaying data, existence and uniqueness of solutions under flux conditions at infinity are established for the linear problem and also for the nonlinear problem in the case of small data. Asymptotically exact estimates are proved for ε tending to zero. For sufficiently regular data, these estimates imply the convergence in H _loc ^5/2−δ for the velocity parts and in H _loc ^3/2−δ for the pressure parts, respectively. Bibliography: 17 titles.Dedicated to V. A. Solonnikov on the occasion of his 70th birthday__________Published in Zapiski Nauchnykh Seminarov POMI, Vol. 306, 2003, pp. 107–133.