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- ItemAssessment of Stability in Partitional Clustering Using Resampling Techniques(Karlsruhe : KIT Scientific Publishing, 2016) Mucha, Hans-JoachimThe assessment of stability in cluster analysis is strongly related to the main difficult problem of determining the number of clusters present in the data. The latter is subject of many investigations and papers considering different resampling techniques as practical tools. In this paper, we consider non-parametric resampling from the empirical distribution of a given dataset in order to investigate the stability of results of partitional clustering. In detail, we investigate here only the very popular K-means method. The estimation of the sampling distribution of the adjusted Rand index (ARI) and the averaged Jaccard index seems to be the most general way to do this. In addition, we compare bootstrapping with different subsampling schemes (i.e., with different cardinality of the drawn samples) with respect to their performance in finding the true number of clusters for both synthetic and real data.
- ItemA boundary control problem for the pure Cahn–Hilliard equation with dynamic boundary conditions(Berlin ; Boston, Mass. : de Gruyter, 2015) Colli, Pierluigi; Gilardi, Gianni; Sprekels, JürgenA boundary control problem for the pure Cahn–Hilliard equations with possibly singular potentialsand dynamic boundary conditions is studied and rst-order necessary conditions for optimality are proved.
- ItemDistributed optimal control of a nonstandard nonlocal phase field system(Springfield, MO : AIMS Press, 2016) Colli, Pierluigi; Gilardi, Gianni; Sprekels, JürgenWe investigate a distributed optimal control problem for a nonlocal phase field model of viscous Cahn-Hilliard type. The model constitutes a nonlocal version of a model for two-species phase segregation on an atomic lattice under the presence of diffusion that has been studied in a series of papers by P. Podio-Guidugli and the present authors. The model consists of a highly nonlinear parabolic equation coupled to an ordinary differential equation. The latter equation contains both nonlocal and singular terms that render the analysis difficult. Standard arguments of optimal control theory do not apply directly, although the control constraints and the cost functional are of standard type. We show that the problem admits a solution, and we derive the first-order necessary conditions of optimality.
- ItemAnisotropic solid-liquid interface kinetics in silicon: An atomistically informed phase-field model(Bristol : IOP Publ., 2017) Bergmann, S.; Albe, K.; Flege, E.; Barragan-Yani, D.A.; Wagner, B.We present an atomistically informed parametrization of a phase-field model for describing the anisotropic mobility of liquid–solid interfaces in silicon. The model is derived from a consistent set of atomistic data and thus allows to directly link molecular dynamics and phase field simulations. Expressions for the free energy density, the interfacial energy and the temperature and orientation dependent interface mobility are systematically fitted to data from molecular dynamics simulations based on the Stillinger–Weber interatomic potential. The temperature-dependent interface velocity follows a Vogel–Fulcher type behavior and allows to properly account for the dynamics in the undercooled melt.
- ItemLarge Deviations of Continuous Regular Conditional Probabilities(New York, NY [u.a.] : Springer Science + Business Media B.V., 2016) van Zuijlen, W.We study product regular conditional probabilities under measures of two coordinates with respect to the second coordinate that are weakly continuous on the support of the marginal of the second coordinate. Assuming that there exists a sequence of probability measures on the product space that satisfies a large deviation principle, we present necessary and sufficient conditions for the conditional probabilities under these measures to satisfy a large deviation principle. The arguments of these conditional probabilities are assumed to converge. A way to view regular conditional probabilities as a special case of product regular conditional probabilities is presented. This is used to derive conditions for large deviations of regular conditional probabilities. In addition, we derive a Sanov-type theorem for large deviations of the empirical distribution of the first coordinate conditioned on fixing the empirical distribution of the second coordinate.
- ItemBoundary conditions for electrochemical interfaces(Bristol : IOP Publishing, 2017) Landstorfer, ManuelConsistent boundary conditions for electrochemical interfaces, which cover double layer charging, pseudo-capacitive effects and transfer reactions, are of high demand in electrochemistry and adjacent disciplines. Mathematical modeling and optimization of electrochemical systems is a strongly emerging approach to reduce cost and increase efficiency of super-capacitors, batteries, fuel cells, and electro-catalysis. However, many mathematical models which are used to describe such systems lack a real predictive value. Origin of this shortcoming is the usage of oversimplified boundary conditions. In this work we derive the boundary conditions for some general electrode-electrolyte interface based on non-equilibrium thermodynamics for volumes and surfaces. The resulting equations are widely applicable and cover also tangential transport. The general framework is then applied to a specific material model which allows the deduction of a current-voltage relation and thus a comparison to experimental data. Some simplified 1D examples show the range of applicability of the new approach.
- ItemHausdorff metric BV discontinuity of sweeping processes(Bristol : IOP Publ., 2016) Klein, Olaf; Recupero, VincenzoSweeping processes are a class of evolution differential inclusions arising in elastoplasticity and were introduced by J.J. Moreau in the early seventies. The solution operator of the sweeping processes represents a relevant example of rate independent operator. As a particular case we get the so called play operator, which is a typical example of a hysteresis operator. The continuity properties of these operators were studied in several works. In this note we address the continuity with respect to the strict metric in the space of functions of bounded variation with values in the metric space of closed convex subsets of a Hilbert space. We provide counterexamples showing that for all BV-formulations of the sweeping process the corresponding solution operator is not continuous when its domain is endowed with the strict topology of BV and its codomain is endowed with the L1-topology. This is at variance with the play operator which has a BV-extension that is continuous in this case.
- ItemInfluence of cell shape, inhomogeneities and diffusion barriers in cell polarization models(Philadelphia, Pa. : IOP Publ., 2015) Giese, Wolfgang; Eigel, Martin; Westerheide, Sebastian; Engwer, Christian; Klipp, EddaIn silico experiments bear the potential for further understanding of biological transport processes by allowing a systematic modification of any spatial property and providing immediate simulation results. Cell polarization and spatial reorganization of membrane proteins are fundamental for cell division, chemotaxis and morphogenesis. We chose the yeast Saccharomyces cerevisiae as an exemplary model system which entails the shuttling of small Rho GTPases such as Cdc42 and Rho, between an active membrane-bound form and an inactive cytosolic form. We used partial differential equations to describe the membrane-cytosol shuttling of proteins. In this study, a consistent extension of a class of 1D reaction-diffusion systems into higher space dimensions is suggested. The membrane is modeled as a thin layer to allow for lateral diffusion and the cytosol is modeled as an enclosed volume. Two well-known polarization mechanisms were considered. One shows the classical Turing-instability patterns, the other exhibits wave-pinning dynamics. For both models, we investigated how cell shape and diffusion barriers like septin structures or bud scars influence the formation of signaling molecule clusters and subsequent polarization. An extensive set of in silico experiments with different modeling hypotheses illustrated the dependence of cell polarization models on local membrane curvature, cell size and inhomogeneities on the membrane and in the cytosol. In particular, the results of our computer simulations suggested that for both mechanisms, local diffusion barriers on the membrane facilitate Rho GTPase aggregation, while diffusion barriers in the cytosol and cell protrusions limit spontaneous molecule aggregations of active Rho GTPase locally.
- ItemImproving Accuracy and Temporal Resolution of Learning Curve Estimation for within- and across-Session Analysis(San Francisco, California, US : PLOS, 2016) Deliano, Matthias; Tabelow, Karsten; König, Reinhard; Polzehl, JörgEstimation of learning curves is ubiquitously based on proportions of correct responses within moving trial windows. Thereby, it is tacitly assumed that learning performance is constant within the moving windows, which, however, is often not the case. In the present study we demonstrate that violations of this assumption lead to systematic errors in the analysis of learning curves, and we explored the dependency of these errors on window size, different statistical models, and learning phase. To reduce these errors in the analysis of single-subject data as well as on the population level, we propose adequate statistical methods for the estimation of learning curves and the construction of confidence intervals, trial by trial. Applied to data from an avoidance learning experiment with rodents, these methods revealed performance changes occurring at multiple time scales within and across training sessions which were otherwise obscured in the conventional analysis. Our work shows that the proper assessment of the behavioral dynamics of learning at high temporal resolution can shed new light on specific learning processes, and, thus, allows to refine existing learning concepts. It further disambiguates the interpretation of neurophysiological signal changes recorded during training in relation to learning.
- ItemOperation mechanism of high performance organic permeable base transistors with an insulated and perforated base electrode(Melville, NY : American Inst. of Physics, 2016) Kaschura, Felix; Fischer, Axel; Klinger, Markus P.; Doan, Duy Hai; Koprucki, Thomas; Glitzky, Annegret; Kasemann, Daniel; Widmer, Johannes; Leo, KarlThe organic permeable base transistor is a vertical transistor architecture that enables high performance while maintaining a simple low-resolution fabrication. It has been argued that the charge transport through the nano-sized openings of the central base electrode limits the performance. Here, we demonstrate by using 3D drift-diffusion simulations that this is not the case in the relevant operation range. At low current densities, the applied base potential controls the number of charges that can pass through an opening and the opening is the current limiting factor. However, at higher current densities, charges accumulate within the openings and in front of the base insulation, allowing for an efficient lateral transport of charges towards the next opening. The on-state in the current-voltage characteristics reaches the maximum possible current given by space charge limited current transport through the intrinsic semiconductor layers. Thus, even a small effective area of the openings can drive huge current densities, and further device optimization has to focus on reducing the intrinsic layer thickness to a minimum.