Galvanomagnetic Properties Of Asf5 -Intercalated Highly-Oriented Pyrolytic Graphite (HOPG)

Due to the anisotropy of the conductivity in AsF₅-intercalated HOPG, eddy current methods have to be used for the measurement of transport effects. The measurements yield carrier concentration, mobility and charge transfer for C8nAsF₅ with n=l-4 at temperatures between 4.2K and 300K.     

An exact DSatur-based algorithm for the Equitable Coloring Problem

This paper describes an exact algorithm for the Equitable Coloring Problem, based on the well known DSatur algorithm for the classic Coloring Problem with new pruning rules specifically derived from the equity constraint. Computational experiences show that our algorithm is competitive with those known in literature.     

Statistical inference of spectral estimation for continuous-time MA processes with finite second moments

In this paper we investigate a continuous-time MA (moving average) process (X _t ) _t≥0 sampled at an equally spaced time grid {Δ,2Δ, …, nΔ}, where the grid distance Δ > 0 is fixed and n denotes the number of observations, in the frequency domain. We derive for the process (X _kΔ) _k∈? with finite second moments the asymptotic behavior of the periodogram and of the lag-window spectral density estimator. The periodogram is not a consistent estimator for the spectral density of (X _kΔ) _k∈?. Different periodogram frequencies are asymptotically independent and exponentially distributed like for ARMA processes in discrete time. This result is basic for frequency bootstraps. In contrast, the lag-window spectral density estimator is a consistent estimator for the spectral density of (X _kΔ) _k∈? and moreover, it is asymptotically normally distributed.     

Nanostructuration of CoSi by mechanical milling and mechanical alloying

CoSi is an inexpensive thermoelectric material for medium temperature (200–500 °C). Its power factor is as large as the state of the art materials; however, its thermal conductivity is too large. Then, improving its thermoelectric performances implies increasing the scattering of phonons, which can be performed by nanostructuring the material. In this paper we investigate the effect of nanostructuration on the structure, microstructure, lattice dynamics and stability of CoSi. We obtained powders of about 13 nm by mechanical milling bulk CoSi for only four hours or by mechanical alloying pure elements for twelve hours. Nanostructuration induces a 0.1% expansion of the lattice parameter. Raman spectroscopy, associated to ab initio calculations, highlights the effectiveness of nanostructuration on phonon scattering, showing a reduction of the phonon relaxation time by as much as 80%. Powders are stable up to 450 °C; then grains coarsen and a partial degradation of the material occurs, probably due to silicon sublimation. Our results indicate that nanostructuration should be considered when interested to reduce CoSi thermal conductivity.     

Spectroscopic reflectometry as in‐operando method for thickness determination of anodic oxide films on titanium

The present work focuses on the development of an in‐operando technique based on the visible spectroscopic reflectometry (VSR) for simultaneous determination of the oxide film formation during anodizing. The establishment of the VSR as in‐operando technique requires an extensive validation by comparative in‐situ but non‐operando thickness measurements under aqueous conditions. The investigations were carried out on anodic oxide films on pure titanium. The authors demonstrate the VSR as a simple and robust method for measurement under electrolyte covering. Additionally, an empirical correction algorithm extends the limitation of the visible reflectometry in thin film thickness. Reliable film thickness values can be measured down to ≥5 nm. The in‐operando mode yields additional information about the film growth time resolved. Copyright © 2013 John Wiley & Sons, Ltd.     

Rotamer decomposition and protein dynamics: Efficiently analyzing dihedral populations from molecular dynamics

Molecular mechanics methods have matured into powerful methods to understand the dynamics and flexibility of macromolecules and especially proteins. As multinanosecond to microsecond length molecular dynamics (MD) simulations become commonplace, advanced analysis tools are required to generate scientifically useful information from large amounts of data. Some of the key degrees of freedom to understand protein flexibility and dynamics are the amino acid residue side chain dihedral angles. In this work, we present an easily automated way to summarize and understand the relevant dihedral populations. A tremendous reduction in complexity is achieved by describing dihedral timeseries in terms of histograms decomposed into Gaussians. Using the familiar and widely studied protein lysozyme, it is demonstrated that our approach captures essential properties of protein structure and dynamics. A simple classification scheme is proposed that indicates the rotational state population for each dihedral angle of interest and allows a decision if a given side chain or peptide backbone fragment remains rigid during the course of an MD simulation, adopts a converged distribution between conformational substates or has not reached convergence yet. © 2012 Wiley Periodicals, Inc.