Characterization of the Element Distribution Within TiN Coatings with SIMS

 The distribution of the relevant elements within TiN coatings, made with two different physical deposition methods as the conventional dc vacuum arc method and the filtered high current pulsed arc method (Φ-HCA) are characterized and finally compared. Despite the rougher surface of the dc-arc produced TiN layer, which is due to accumulated droplets, there is no evidence of different stoechiometric composition of Ti and N on the surface. The interface of the dc-arc produced TiN layer (600 nm) is 10 times wider than the one made with the new filtered high current pulsed arc method (60 nm). However the TiN layer made by Φ-HCA shows an inhomogeneous distribution of aluminum and chlorine in the vertical direction, whereas the dc-arc sample is homogeneous. Furthermore, the TiN layer made by Φ-HCA shows vertically an obvious local maximum of chlorine at a depth of about 130 nm. This vertical local maximum has an homogeneous distribution in horizontal direction, which means that a thin, chlorine enriched layer has been incorporated inside the TiN layer. Nevertheless, quantification by SIMS shows that aluminum as well as chlorine concentrations of both samples are too low to influence any TiN properties. Received January 3, 2000. Revision April 4, 2000.     

A fourth‐order method for numerical integration of age‐ and size‐structured population models

In many applications of age‐ and size‐structured population models, there is an interest in obtaining good approximations of total population numbers rather than of their densities. Therefore, it is reasonable in such cases to solve numerically not the PDE model equations themselves, but rather their integral equivalents. For this purpose quadrature formulae are used in place of the integrals. Because quadratures can be designed with any order of accuracy, one can obtain numerical approximations of the solutions with very fast convergence. In this article, we present a general framework and a specific example of a fourth‐order method based on composite Newton‐Cotes quadratures for a size‐structured population model. © 2008 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq, 2009     

Plane waves in a hypoplastic half-space under periodic boundary conditions

The paper presents a numerical study of the propagation of plane waves in a half-space occupied by a granular material, with periodic boundary conditions for velocity or stresses prescribed at the boundary of the half-space. The constitutive behaviour of the material is described by a simplified hypoplastic equation which takes into account different values of the stiffness for different directions of deformation, and the coupling between shear and volumetric strains owing to dilatancy. These two features are responsible for a nonlinear character of longitudinal waves and for the generation of longitudinal motion by transverse disturbances. It is shown that longitudinal and transverse boundary disturbances produce qualitatively the same longitudinal waves at large distances from the boundary. As a longitudinal wave propagates, the amplitude of oscillations decreases and eventually vanishes, resulting in a single non-oscillating wave.Received: 10 September 2002, Accepted: 31 March 2003 Correspondence to: Y. A. Berezin     

The advantage of knowing where to listen

This study examined the role of focused attention along the spatial (azimuthal) dimension in a highly uncertain multitalker listening situation. The task of the listener was to identify key words from a target talker in the presence of two other talkers simultaneously uttering similar sentences. When the listener had no a priori knowledge about target location, or which of the three sentences was the target sentence, performance was relatively poor-near the value expected simply from choosing to focus attention on only one of the three locations. When the target sentence was cued before the trial, but location was uncertain, performance improved significantly relative to the uncued case. When spatial location information was provided before the trial, performance improved significantly for both cued and uncued conditions. If the location of the target was certain, proportion correct identification performance was higher than 0.9 independent of whether the target was cued beforehand. In contrast to studies in which known versus unknown spatial locations were compared for relatively simple stimuli and tasks, the results of the current experiments suggest that the focus of attention along the spatial dimension can play a very significant role in solving the "cocktail party" problem.     

Direct magnitude estimation and interval scaling of pleasantness and severity in dysphonic and normal speakers

The purpose of this study was to determine the validity of voice pleasantness and overall voice severity ratings of dysphonic and normal speakers using direct magnitude estimation (DME) and equal-appearing interval (EAI) auditory-perceptual scaling procedures. Twelve naive listeners perceptually evaluated voice pleasantness and severity from connected speech samples produced by 24 adult dysphonic speakers and 6 normal adult speakers. A statistical comparison of the two auditory-perceptual scales yielded a linear relationship representative of a metathetic continuum for voice pleasantness. A statistical relationship that is consistent with a prothetic continuum was revealed for ratings of voice severity. These data provide support for the use of either DME or EAI scales when making auditory-perceptual judgments of pleasantness, but only DME scales when judging overall voice severity for dysphonic speakers. These results suggest further psychophysical study of perceptual dimensions of voice and speech must be undertaken in order to avoid the inappropriate and invalid use of EAI scales used in the auditory-perceptual evaluation of the normal and dysphonic voice.     

Modeling the bacterial photosynthetic reaction center. 4. The structural, electrochemical, and hydrogen-bonding properties of 22 mutants of Rhodobacter sphaeroides

Site-directed mutagenesis has been employed by a number of groups to produce mutants of bacterial photosynthetic reaction centers, with the aim of tuning their operation by modifying hydrogen-bond patterns in the close vicinity of the "special pair" of bacteriochlorophylls P identical with P(L)P(M). Direct X-ray structural measurements of the consequences of mutation are rare. Attention has mostly focused on effects on properties such as carbonyl stretching frequencies and midpoint potentials to infer indirectly the induced structural modifications. In this work, the structures of 22 mutants of Rhodobacter sphaeroides have been calculated using a mixed quantum-mechanical molecular-mechanical method by modifying the known structure of the wild type. We determine (i) the orientation of the 2a-acetyl groups in the wild type, FY(M197), and FH(M197) series mutants of the neutral and oxidized reaction center, (ii) the structure of the FY(M197) mutant and possible water penetration near the special pair, (iii) that significant protein chain distortions are required to assemble some M160 series mutants (LS(M160), LN(M160), LQ(M160), and LH(M160) are considered), (iv) that there is competition for hydrogen-bonding between the 9-keto and 10a-ester groups for the introduced histidine in LH(L131) mutants, (v) that the observed midpoint potential of P for HL(M202) heterodimer mutants, including one involving also LH(M160), can be correlated with the change of electrostatic potential experienced at P(L), (vi) that hydrogen-bond cleavage may sometimes be induced by oxidation of the special pair, (vii) that the OH group of tyrosine M210 points away from P(M), and (viii) that competitive hydrogen-bonding effects determine the change in properties of NL(L166) and NH(L166) mutants. A new technique is introduced for the determination of ionization energies at the Koopmans level from QM/MM calculations, and protein-induced Stark effects on vibrational frequencies are considered.