Relativistische vier und zwei Spinor Finite Elemente Berechnungen zweiatomiger Moleküle

Der Vielelektronen Aspekt wird in einteilchenartigen Formulierungen berücksichtigt, entweder in Hartree-Fock Näherung oder unter dem Einschluß der Elektron-Elektron Korrelationen durch die Dichtefunktional Theorie. Da die Physik elektronischer Systeme (Atome, Moleküle, Cluster, Kondensierte Materie, Plasmen) relativistisch ist, habe ich von Anfang an die relativistische 4 Spinor Dirac Theorie eingesetzt, in jüngster Zeit aber, und das wird der hauptfortschritt in den relativistischen Beschreibung durch meine Promotionsarbeit werden, eine ebenfalls voll relativistische, auf dem sogenannten Minimax Prinzip beruhende 2-Spinor Theorie umgesetzt. Im folgenden ist eine kurze Beschreibung meiner Dissertation: Ein wesentlicher Effizienzgewinn in der relativistischen 4-Spinor Dirac Rechnungen konnte durch neuartige singuläre Koordinatentransformationen erreicht werden, so daß sich auch noch für das superschwere Th2 179+ hächste Lösungsgenauigkeiten mit moderatem Computer Aufwand ergaben, und zu zwei weiteren interessanten Veröffentlichungen führten (Publikationsliste). Trotz der damit bereits ermöglichten sehr viel effizienteren relativistischen Berechnung von Molekülen und Clustern blieben diese Rechnungen Größenordnungen aufwendiger als entsprechende nicht-relativistische. Diese behandeln das tatsächliche (relativitische) Verhalten elektronischer Systeme nur näherungsweise richtig, um so besser jedoch, je leichter die beteiligten Atome sind (kleine Kernladungszahl Z). Deshalb habe ich nach einem neuen Formalismus gesucht, der dem möglichst gut Rechnung trägt und trotzdem die Physik richtig relativistisch beschreibt. Dies gelingt durch ein 2-Spinor basierendes Minimax Prinzip: Systeme mit leichten Atomen sind voll relativistisch nunmehr nahezu ähnlich effizient beschrieben wie nicht-relativistisch, was natürlich große Hoffnungen für genaue (d.h. relativistische) Berechnungen weckt. Es ergab sich eine erste grundlegende Veröffentlichung (Publikationsliste). Die Genauigkeit in stark relativistischen Systemen wie Th2 179+ ist ähnlich oder leicht besser als in 4-Spinor Dirac-Formulierung. Die Vorteile der neuen Formulierung gehen aber entscheidend weiter: A. Die neue Minimax Formulierung der Dirac-Gl. ist frei von spuriosen Zuständen und hat keine positronischen Kontaminationen. B. Der Aufwand ist weit reduziert, da nur ein 1/3 der Matrix Elemente gegenüber 4-Spinor noch zu berechnen ist, und alle Matrixdimensionen Faktor 2 kleiner sind. C. Numerisch verhält sich die neue Formulierung ähnlilch gut wie die nichtrelativistische Schrödinger Gleichung (Obwohl es eine exakte Formulierung und keine Näherung der Dirac-Gl. ist), und hat damit bessere Konvergenzeigenschaften als 4-Spinor. Insbesondere die Fehlerwichtung (singulärer und glatter Anteil) ist in 2-Spinor anders, und diese zeigt die guten Extrapolationseigenschaften wie bei der nichtrelativistischen Schrödinger Gleichung. Die Ausweitung des Anwendungsbereichs von (relativistischen) 2-Spinor ist bereits in FEM Dirac-Fock-Slater, mit zwei Beispielen CO und N2, erfolgreich gemacht. Weitere Erweiterungen sind nahezu möglich. Siehe Minmax LCAO Nährung.

Controle preditivo robusto baseado em desigualdades matriciais lineares aplicado a um sistema de tanques acoplados

This work deals with an on-line control strategy based on Robust Model Predictive Control (RMPC) technique applied in a real coupled tanks system. This process consists of two coupled tanks and a pump to feed the liquid to the system. The control objective (regulator problem) is to keep the tanks levels in the considered operation point even in the presence of disturbance. The RMPC is a technique that allows explicit incorporation of the plant uncertainty in the problem formulation. The goal is to design, at each time step, a state-feedback control law that minimizes a 'worst-case' infinite horizon objective function, subject to constraint in the control. The existence of a feedback control law satisfying the input constraints is reduced to a convex optimization over linear matrix inequalities (LMIs) problem. It is shown in this work that for the plant uncertainty described by the polytope, the feasible receding horizon state feedback control design is robustly stabilizing. The software implementation of the RMPC is made using Scilab, and its communication with Coupled Tanks Systems is done through the OLE for Process Control (OPC) industrial protocol

Design of optical networks for advanced applications

Nowadays, computing is migrating from traditional high performance and distributed computing to pervasive and utility computing based on heterogeneous networks and clients. The current trend suggests that future IT services will rely on distributed resources and on fast communication of heterogeneous contents. The success of this new range of services is directly linked to the effectiveness of the infrastructure in delivering them. The communication infrastructure will be the aggregation of different technologies even though the current trend suggests the emergence of single IP based transport service. Optical networking is a key technology to answer the increasing requests for dynamic bandwidth allocation and configure multiple topologies over the same physical layer infrastructure, optical networks today are still “far” from accessible from directly configure and offer network services and need to be enriched with more “user oriented” functionalities. However, current Control Plane architectures only facilitate efficient end-to-end connectivity provisioning and certainly cannot meet future network service requirements, e.g. the coordinated control of resources. The overall objective of this work is to provide the network with the improved usability and accessibility of the services provided by the Optical Network. More precisely, the definition of a service-oriented architecture is the enable technology to allow user applications to gain benefit of advanced services over an underlying dynamic optical layer. The definition of a service oriented networking architecture based on advanced optical network technologies facilitates users and applications access to abstracted levels of information regarding offered advanced network services. This thesis faces the problem to define a Service Oriented Architecture and its relevant building blocks, protocols and languages. In particular, this work has been focused on the use of the SIP protocol as a inter-layers signalling protocol which defines the Session Plane in conjunction with the Network Resource Description language. On the other hand, an advantage optical network must accommodate high data bandwidth with different granularities. Currently, two main technologies are emerging promoting the development of the future optical transport network, Optical Burst and Packet Switching. Both technologies respectively promise to provide all optical burst or packet switching instead of the current circuit switching. However, the electronic domain is still present in the scheduler forwarding and routing decision. Because of the high optics transmission frequency the burst or packet scheduler faces a difficult challenge, consequentially, high performance and time focused design of both memory and forwarding logic is need. This open issue has been faced in this thesis proposing an high efficiently implementation of burst and packet scheduler. The main novelty of the proposed implementation is that the scheduling problem has turned into simple calculation of a min/max function and the function complexity is almost independent of on the traffic conditions.

Visualization of alveolar recruitment in a porcine model of unilateral lung lavage using 3He-MRI

BACKGROUND: In the acute respiratory distress syndrome potentially recruitable lung volume is currently discussed. (3)He-magnetic resonance imaging ((3)He-MRI) offers the possibility to visualize alveolar recruitment directly. METHODS: With the approval of the state animal care committee, unilateral lung damage was induced in seven anesthetized pigs by saline lavage of the right lungs. The left lung served as an intraindividual control (healthy lung). Unilateral lung damage was confirmed by conventional proton MRI and spiral-CT scanning. The total aerated lung volume was determined both at a positive end-expiratory pressure (PEEP) of 0 and 10 mbar from three-dimensionally reconstructed (3)He images, both for healthy and damaged lungs. The fractional increase of aerated volume in damaged and healthy lungs, followed by a PEEP increase from 0 to 10 mbar, was compared. RESULTS: Aerated gas space was visualized with a high spatial resolution in the three-dimensionally reconstructed (3)He-MR images, and aeration defects in the lavaged lung matched the regional distribution of atelectasis in proton MRI. After recruitment and PEEP increase, the aerated volume increased significantly both in healthy lungs from 415 ml [270-445] (median [min-max]) to 481 ml [347-523] and in lavaged lungs from 264 ml [71-424] to 424 ml [129-520]. The fractional increase in lavaged lungs was significantly larger than that in healthy lungs (healthy: 17% [11-38] vs. lavage: 42% [14-90] (P=0.031). CONCLUSION: The (3)He-MRI signal might offer an experimental approach to discriminate atelectatic vs. poor aerated lung areas in a lung damage animal model. Our results confirm the presence of potential recruitable lung volume by either alveolar collapse or alveolar flooding, in accordance with previous reports by computed tomography.

Entwicklung und Implementierung von Modellen für ein Skills-Training-Parcours für internistische Assistenzärzte

„Entwicklung und Implementierung von Modellen für ein Skills-Training-Parcours für internistische Assistenzärzte “ V. Maier1 - K. Schnabel2 1 Universitätslinik für Allgemeine Innere Medizin, Inselspital, Bern 2 Berner interdisziplinäres Skills- und Schauspielpatientenzentrum (BiSS), Institut für Medizinische Lehre (IML), Abteilung für Unterricht und Medien (AUM) Einleitung: Im klinischen Alltag sind praktische Fertigkeiten gefordert, um Patienten sicher zu behandeln. Auch in der Schweizer Fachgesellschaft FMH kam es zu einer stärkeren Gewichtung der praktischen Fertigkeiten und müssen jetzt ein Logbuch über Art und Zeitpunkt der Intervention führen [1]. Am Inselspital Bern wurde dafür ein Skillsparcours etabliert, da in vielen Bereichen simulationsbasierte Ausbildungen traditionellen Methoden überlegen ist [2]. Der Skillsparcours besteht aus einem Nachmittag mit 4 nicht-invasiven Prozeduren und einem Nachmittag mit 5 invasiven Prozeduren. Eigens dafür wurden drei Modelle entwickelt und deren Tauglichkeit evaluiert. Fragestellung: Bilden die selbst gefertigten Modelle die Realität ausreichend ab? Material und Methoden: Innerhalb der 9 Posten (5 invasiv und 4 nichtinvasiv) wurden für die 5 invasiven Posten zwei Modelle aus dem Skillslab (BiSS) genutzt (Lumbalpunktion (LP) und Blasenkatheter (BK)) und drei Modelle neu entwickelt (Pleura-(PP), Aszites-(AP) und Knochenmarks-Punktion (KMP)). Die Modelle wurden mit Materialien aus dem Baumarkt entwickelt (Material ca. CHF 50/Stück). Der Aufbau der Modelle soll auf der Tagung demonstriert werden. Die Teilnehmer (N=12) und Dozenten (N=5) wurden zu der Qualität mittels Fragebogen befragt. Dabei wurde die individuelle Vorerfahrung und die Einschätzung der Teilnehmer erfragt. Die Frage zur Eignung des Modells war: „Das Modell war zum Üben geeignet“. Als Skala wurde eine Likert-Skala von 0 bis 5 (1=sehr ungeeignet, 5=sehr geeignet) benutzt. Ergebnisse: Die Assistenzärzte beurteilten die Modelleignung wie folgt (Median (Min;Max)): LP: 5 (4;5) KMP: 4.5 (3;5), PP: 4 (3;5), AP: 4.5 (2;5), BK-Einlage: 4.5 (4;6). Die Oberärzte, die jeweils nur das Modell bewerteten, an welchem sie den Kurs durchführten, beurteilten die Modelleignung wie folgt: LP 5.0, KMP: 5.0, PP 5.0, AP: 4.0, BK-Einlage: 3.0. Diskussion: Alle Modelle wurden sowohl von den Oberärzten als auch von den Assistenzärzten als zum Üben tauglich eingeschätzt. Zwischen den selbst hergestellten Low-Fidelity Modellen und den High-Fidelity Modellen gab es hierein keinen signifikanten Unterschied. Als am wenigsten tauglich wurde von den Oberärzten mit der Simulation der Blasenkatheter-Einlage ein High-Fidelity-Modell bewertet. Schlussfolgerungen: Alle Modelle für die Simulation der Punktionstechniken haben gut bis sehr gut funktioniert. Die selbst hergestellten Modelle bilden die Wirklich zum Üben der Techniken hinreichend gut und nicht schlechter als die High-Fidelity-Modelle ab. Selbst gebaute Modelle mit Materialien aus dem Baumarkt können das sonst sehr materialaufwändige Training mit Simulatoren genauso effektiv aber wesentlich effizienter durchführbar machen. Literatur bei den Autoren (1) Weiterbildungsordnung FMH 2014 (letzte Revision 4. September 2014). www.fmh.ch/files/pdf15/wbo_d.pdf (2) McGaghie WC, Issenberg SB, Cohen ER, Barsuk JH, Wayne DB (2011) Does simulation-based medical education with deliberate practice yield better results than traditional clinical education? A meta-analytic comparative review of the evidence. Acad Med. 2011 Jun;86(6):706-11

Composition of Fe-Mn nodules and crusts from the Cape Basin

Facies zonation of the Cape basin with respect to Fe-Mn nodules based on data from Cruise 43 of R/V Akademik Kurchatov and published data is presented. Three facies regions are distinguished: the southern end of the Walvis Ridge and seamounts, the continental slope of the Southwest Africa and the deep-water Cape Basin. Iron-manganese nodules in the first of these areas are predominantly sedimentary, those in the second area are diagenetic and those in the third are sedimentary-diagenetic. Chemical characteristics and type of metallogenic specialization for each of the regions are identified.

Physical, chemical and biological characteristics of disturbed and undisturbed Arctic lakes, Northwest Territories

1. Global warming is predicted to cause changes in permafrost cover and stability in the Arctic. Zones of high ion concentration in regions of ice-rich permafrost are a reservoir of chemicals that can potentially be transferred to fresh waters during thawing. Consequently, input of enriched runoff from the thaw and sediment and vegetation from the landscape could alter lakes by affecting their geochemistry and biological production. 2. Three undisturbed lakes and five lakes disturbed by retrogressive permafrost thaw slumps were sampled during late summer of 2006 to assess the potential effects of thermokarst shoreline slumping on water and sediment chemistry, the underwater light regime, and benthic macrophyte biomass and community structure. 3. Undisturbed lakes had sediments rich in organic material and selected micronutrients, while disturbed lakes had sediments richer in calcium, magnesium and strontium, greater transparency of the water column, and a well-developed submerged macrophyte community. 4. It is postulated that enriched runoff chemistry may alter nutrient availability at the sediment-water interface and also the degradation of organic material, thus affecting lake transparency and submerged macrophytes. The results suggest that retrogressive permafrost slumping can significantly affect food webs in arctic tundra lakes through an increase in macrophyte biomass and development of a more complex benthic habitat.

Alkenone and boron based Oligocene pCO2 records

The Pliocene period is the most recent time when the Earth was globally significantly (~3°C) warmer than today. However, the existing pCO2 data for the Pliocene are sparse and there is little agreement between the various techniques used to reconstruct palaeo-pCO2. Moreover, the temporal resolution of the published records does not allow a robust assessment of the role of declining pCO2 in the intensification of the Northern Hemisphere Glaciation (INHG) and a direct comparison to other proxy records are lacking. For the first time, we use a combination of foraminiferal (delta11B) and organic biomarker (alkenone-derived carbon isotopes) proxies to determine the concentration of atmospheric CO2 over the past 5 Ma. Both proxy records show that during the warm Pliocene pCO2 was between 330 and 400 ppm, i.e. similar to today. The decrease to values similar to pre-industrial times (275-285 ppm) occurred between 3.2 Ma and 2.8 Ma - coincident with the INHG and affirming the link between global climate, the cryosphere and pCO2.

Dioxin-like and non-dioxin like contaminants in the herring Clupea harengus in the Norwegian and North Sea

The Norwegian spring spawning (NSS) herring is an ecologically important fish stock in the Norwegian Sea, and with a catch volume exceeding one million tons a year it is also economically important and a valuable food source. In order to provide a baseline of the levels of contaminants in this fish stock, the levels of organohalogen compounds were determined in 800 individual herring sampled at 29 positions in the Norwegian Sea and off the coast of Norway. Due to seasonal migration, the herring were sampled where they were located during the different seasons. Concentrations of dioxins and dioxin-like PCBs, non-dioxin-like PCBs (PCB7) and PBDEs were determined in fillet samples of individual herring, and found to be relatively low, with means (min-max) of 0.77 (0.24-3.5) ngTEQ/kg wet weight (ww), 5.0 (1.4-24) µg/kg ww and 0.47 (0.091-3.1) µg/kg ww, respectively. The concentrations varied throughout the year due to the feeding- and spawning cycle: Starved, pre-spawning herring caught off the Norwegian coast in January-February had the highest levels and those caught in the Norwegian Sea in April-June, after further starvation and spawning, had the lowest levels. These results show that the concentrations of organohalogen compounds in NSS herring are relatively low and closely tied to their physiological condition, and that in the future regular monitoring of NSS herring should be made in the spawning areas off the Norwegian coast in late winter.

Persistent organic pollutants, d13C and d15N in zooplankton, fish and bird species in Kongsfjorden according to season

Seasonality in biomagnification of persistent organic pollutants (POPs; polychlorinated biphenyls, chlorinated pesticides, and brominated flame retardants) in Arctic marine pelagic food webs was investigated in Kongsfjorden, Svalbard, Norway. Trophic magnification factors (TMFs; average factor change in concentration between two trophic levels) were used to measure food web biomagnification in biota in May, July, and October 2007. Pelagic zooplankton (seven species), fish (five species), and seabirds (two species) were included in the study. For most POP compounds, highest TMFs were found in July and lowest were in May. Seasonally changing TMFs were a result of seasonally changing POP concentrations and the d15N-derived trophic positions of the species included in the food web. These seasonal differences in TMFs were independent of inclusion/exclusion of organisms based on physiology (i.e., warm- versus cold-blooded organisms) in the food web. The higher TMFs in July, when the food web consisted of a higher degree of boreal species, suggest that future warming of the Arctic and increased invasion by boreal species can result in increased food web magnification. Knowledge of the seasonal variation in POP biomagnification is a prerequisite for understanding changes in POP biomagnification caused by climate change.

Categorical Missing Data Imputation Using Fuzzy Neural Networks with Numerical and Categorical Inputs

There are many situations where input feature vectors are incomplete and methods to tackle the problem have been studied for a long time. A commonly used procedure is to replace each missing value with an imputation. This paper presents a method to perform categorical missing data imputation from numerical and categorical variables. The imputations are based on Simpson’s fuzzy min-max neural networks where the input variables for learning and classification are just numerical. The proposed method extends the input to categorical variables by introducing new fuzzy sets, a new operation and a new architecture. The procedure is tested and compared with others using opinion poll data.

Comparative study of RPSALG algorithm for convex semi-infinite programming

The Remez penalty and smoothing algorithm (RPSALG) is a unified framework for penalty and smoothing methods for solving min-max convex semi-infinite programing problems, whose convergence was analyzed in a previous paper of three of the authors. In this paper we consider a partial implementation of RPSALG for solving ordinary convex semi-infinite programming problems. Each iteration of RPSALG involves two types of auxiliary optimization problems: the first one consists of obtaining an approximate solution of some discretized convex problem, while the second one requires to solve a non-convex optimization problem involving the parametric constraints as objective function with the parameter as variable. In this paper we tackle the latter problem with a variant of the cutting angle method called ECAM, a global optimization procedure for solving Lipschitz programming problems. We implement different variants of RPSALG which are compared with the unique publicly available SIP solver, NSIPS, on a battery of test problems.

On the Schrodinger equation involving a critical Sobolev exponent and magnetic field

We consider the semilinear Schrodinger equation -Delta(A)u + V(x)u = Q(x)vertical bar u vertical bar(2* -2) u. Assuming that V changes sign, we establish the existence of a solution u not equal 0 in the Sobolev space H-A,V(1) + (R-N). The solution is obtained by a min-max type argument based on a topological linking. We also establish certain regularity properties of solutions for a rather general class of equations involving the operator -Delta(A).

Sharp Sobolev inequality involving a critical nonlinearity on a boundary

We consider the solvability of the Neumann problem for the equation -Delta u + lambda u = 0, partial derivative u/partial derivative v = Q(x)vertical bar u vertical bar(q-2)u on partial derivative Omega, where Q is a positive and continuous coefficient on partial derivative Omega, lambda is a parameter and q = 2(N - 1)/(N - 2) is a critical Sobolev exponent for the trace embedding of H-1(Omega) into L-q(partial derivative Omega). We investigate the joint effect of the mean curvature of partial derivative Omega and the shape of the graph of Q on the existence of solutions. As a by product we establish a sharp Sobolev inequality for the trace embedding. In Section 6 we establish the existence of solutions when a parameter lambda interferes with the spectrum of -Delta with the Neumann boundary conditions. We apply a min-max principle based on the topological linking.

Formalization of Structural Constraints of Relationships in Model „Entity-Relationship”

The basic conceptions of the model „entity-relationship” as entities, relationships, structural constraints of the relationships (index cardinality, participation degree, and structural constraints of kind (min, max)) are considered and formalized in terms of relations theory. For the binary relations two operators (min and max) are introduced; structural constraints are determined in terms of the operators; the main theorem about compatibility of these operators’ values on the source relation and inversion to it is given here.