Quantum Monte Carlo calculations of H2_2 dissociation on Si(001)

We present quantum Monte Carlo calculations for various reaction pathways of H$_2$ with Si(001), using large model clusters of the surface. We obtain reaction energies and energy barriers noticeably higher than those from approximate exchange-correlation functionals. In improvement over previous studies, our adsorption barriers closely agree with experimental data. For desorption, the calculations give barriers for conventional pathways in excess of the presently accepted experimental value, and pinpoint the role of coverage effects and desorption from steps.Comment: 4 pages, 1 figur

Measuring degree-degree association in networks

The Pearson correlation coefficient is commonly used for quantifying the global level of degree-degree association in complex networks. Here, we use a probabilistic representation of the underlying network structure for assessing the applicability of different association measures to heavy-tailed degree distributions. Theoretical arguments together with our numerical study indicate that Pearson's coefficient often depends on the size of networks with equal association structure, impeding a systematic comparison of real-world networks. In contrast, Kendall-Gibbons' $\tau_{b}$ is a considerably more robust measure of the degree-degree association

Experimental Fracture Model versus Osteotomy Model in Metacarpal Bone Plate Fixation

Introduction. Osteotomy or fracture models can be used to evaluate mechanical properties of fixation techniques of the hand skeleton in vitro. Although many studies make use of osteotomy models, fracture models simulate the clinical situation more realistically. This study investigates monocortical and bicortical plate fixation on metacarpal bones considering both aforementioned models to decide which method is best suited to test fixation techniques. Methods. Porcine metacarpal bones (n = 40) were randomized into 4 groups. In groups I and II bones were fractured with a modified 3-point bending test. The intact bones represented a further control group to which the other groups after fixation were compared. In groups III and IV a standard osteotomy was carried out. Bones were fixated with plates monocortically (group I, III) and bicortically (group II, IV) and tested for failure. Results. Bones fractured at a mean maximum load of 482.8 N ± 104.8 N with a relative standard deviation (RSD) of 21.7%, mean stiffness was 122.3 ± 35 N/mm. In the fracture model, there was a significant difference (P = 0.01) for maximum load of monocortically and bicortically fixed bones in contrast to the osteotomy model (P = 0.9). Discussion. In the fracture model, because one can use the same bone for both measurements in the intact state and the bone-plate construct states, the impact of inter-individual differences is reduced. In contrast to the osteotomy model there are differences between monocortical and bicortical fixations in the fracture model. Thus simulation of the in vivo situation is better and seems to be suitable for the evaluation of mechanical properties of fixation techniques on metacarpals

Statistical modeling of ground motion relations for seismic hazard analysis

We introduce a new approach for ground motion relations (GMR) in the probabilistic seismic hazard analysis (PSHA), being influenced by the extreme value theory of mathematical statistics. Therein, we understand a GMR as a random function. We derive mathematically the principle of area-equivalence; wherein two alternative GMRs have an equivalent influence on the hazard if these GMRs have equivalent area functions. This includes local biases. An interpretation of the difference between these GMRs (an actual and a modeled one) as a random component leads to a general overestimation of residual variance and hazard. Beside this, we discuss important aspects of classical approaches and discover discrepancies with the state of the art of stochastics and statistics (model selection and significance, test of distribution assumptions, extreme value statistics). We criticize especially the assumption of logarithmic normally distributed residuals of maxima like the peak ground acceleration (PGA). The natural distribution of its individual random component (equivalent to exp(epsilon_0) of Joyner and Boore 1993) is the generalized extreme value. We show by numerical researches that the actual distribution can be hidden and a wrong distribution assumption can influence the PSHA negatively as the negligence of area equivalence does. Finally, we suggest an estimation concept for GMRs of PSHA with a regression-free variance estimation of the individual random component. We demonstrate the advantages of event-specific GMRs by analyzing data sets from the PEER strong motion database and estimate event-specific GMRs. Therein, the majority of the best models base on an anisotropic point source approach. The residual variance of logarithmized PGA is significantly smaller than in previous models. We validate the estimations for the event with the largest sample by empirical area functions. etc

Characterizing the Adaptive Optics Off-Axis Point-Spread Function - I: A Semi-Empirical Method for Use in Natural-Guide-Star Observations

Even though the technology of adaptive optics (AO) is rapidly maturing, calibration of the resulting images remains a major challenge. The AO point-spread function (PSF) changes quickly both in time and position on the sky. In a typical observation the star used for guiding will be separated from the scientific target by 10" to 30". This is sufficient separation to render images of the guide star by themselves nearly useless in characterizing the PSF at the off-axis target position. A semi-empirical technique is described that improves the determination of the AO off-axis PSF. The method uses calibration images of dense star fields to determine the change in PSF with field position. It then uses this information to correct contemporaneous images of the guide star to produce a PSF that is more accurate for both the target position and the time of a scientific observation. We report on tests of the method using natural-guide-star AO systems on the Canada-France-Hawaii Telescope and Lick Observatory Shane Telescope, augmented by simple atmospheric computer simulations. At 25" off-axis, predicting the PSF full width at half maximum using only information about the guide star results in an error of 60%. Using an image of a dense star field lowers this error to 33%, and our method, which also folds in information about the on-axis PSF, further decreases the error to 19%.Comment: 29 pages, 9 figures, accepted for publication in the PAS

Highly site-specific H2 adsorption on vicinal Si(001) surfaces

Experimental and theoretical results for the dissociative adsorption of H_2 on vicinal Si(001) surfaces are presented. Using optical second-harmonic generation, sticking probabilities at the step sites are found to exceed those on the terraces by up to six orders of magnitude. Density functional theory calculations indicate the presence of direct adsorption pathways for monohydride formation but with a dramatically lowered barrier for step adsorption due to an efficient rehybridization of dangling orbitals.Comment: 5 pages, 4 figures, submitted to Phys. Rev. Lett. (1998). Other related publications can be found at http://www.fhi-berlin.mpg.de/th/paper.htm

Zentrale Zugseilsysteme – vollautomatische, kontinuierliche Kallusdistraktion zur Behandlung langstreckiger Knochendefekte

Distraction osteogenesis involving bone transport enables the reconstruction of large bone defects. The main bone fragments are usually stablilised externally, an intermediate bone segment is separated and moved through the defect at a rate of about 1 mm/day. New high-quality bone is built up in the constantly enlarging osteotomy gap. A major problem associated with the method is the fact that the fixation pins are also moved over the same distance, and cut through the soft tissue, often resulting in painful pin tract infections and ugly scars. An automatic motorized bone transport system employing a single central cable now eliminates this problem. The system can be combined with any external fixateur, since the relevant implanted parts for bone transport are independent of the external stabilizer. The surgical procedure, which is easy on the patient, consists of bone segment separation, central cable fixation, and stabilisation of the main fragments, and requires the use of numerous special tools. The distraction itself results in significantly less soft tissue irritation and pain. Pin tract infections are rare, so that changeover to internal fixation after completion of bone transport carries little risk of infection. This article details the technical features of the stabilizing system and the transport and the control systems, and describes the clinical application in a patient