The benefits of one-dimensional detectors for high-pressure powder X-ray diffraction

High-pressure powder X-ray diffraction is a fundamental technique for investigating structural responses to externally applied force. Synchrotron sources and two-dimensional detectors are required. In contrast to this conventional setup, high-resolution beamlines equipped with one-dimensional detectors could offer much better resolved peaks but cannot deliver accurate structure factors because they only sample a small portion of the Debye rings, which are usually inhomogeneous and spotty because of the small amount of sample. In this study, a simple method to overcome this problem is presented and successfully applied to solving the structure of an L-serine polymorph from powder data. A comparison of the obtained high-resolution high-pressure data with conventional data shows that this technique, providing up to ten times better angular resolution, can be of advantage for indexing, for lattice parameter refinement, and even for structure refinement and solution in special cases.

Computer Assisted Diagnosis and Treatment Planning of Femoroacetabular Impingement (FAI)

Femoroacetabular impingement (FAI) is a dynamic conflict of the hip defined by a pathological, early abutment of the proximal femur onto the acetabulum or pelvis. In the past two decades, FAI has received increasing focus in both research and clinical practice as a cause of hip pain and prearthrotic deformity. Anatomical abnormalities such as an aspherical femoral head (cam-type FAI), a focal or general overgrowth of the acetabulum (pincer-type FAI), a high riding greater or lesser trochanter (extra-articular FAI), or abnormal torsion of the femur have been identified as underlying pathomorphologies. Open and arthroscopic treatment options are available to correct the deformity and to allow impingement-free range of motion. In routine practice, diagnosis and treatment planning of FAI is based on clinical examination and conventional imaging modalities such as standard radiography, magnetic resonance arthrography (MRA), and computed tomography (CT). Modern software tools allow three-dimensional analysis of the hip joint by extracting pelvic landmarks from two-dimensional antero-posterior pelvic radiographs. An object-oriented cross-platform program (Hip2Norm) has been developed and validated to standardize pelvic rotation and tilt on conventional AP pelvis radiographs. It has been shown that Hip2Norm is an accurate, consistent, reliable and reproducible tool for the correction of selected hip parameters on conventional radiographs. In contrast to conventional imaging modalities, which provide only static visualization, novel computer assisted tools have been developed to allow the dynamic analysis of FAI pathomechanics. In this context, a validated, CT-based software package (HipMotion) has been introduced. HipMotion is based on polygonal three-dimensional models of the patient’s pelvis and femur. The software includes simulation methods for range of motion, collision detection and accurate mapping of impingement areas. A preoperative treatment plan can be created by performing a virtual resection of any mapped impingement zones both on the femoral head-neck junction, as well as the acetabular rim using the same three-dimensional models. The following book chapter provides a summarized description of current computer-assisted tools for the diagnosis and treatment planning of FAI highlighting the possibility for both static and dynamic evaluation, reliability and reproducibility, and its applicability to routine clinical use.

Experimental and Theoretical Electron Density Analysis of Copper Pyrazine Nitrate Quasi-Low-Dimensional Quantum Magnets

The accurate electron density distribution and magnetic properties of two metal-organic polymeric magnets, the quasi-one-dimensional (1D) Cu(pyz)(NO3)2 and the quasi-two-dimensional (2D) [Cu(pyz)2(NO3)]NO3·H2O, have been investigated by high-resolution single-crystal X-ray diffraction and density functional theory calculations on the whole periodic systems and on selected fragments. Topological analyses, based on quantum theory of atoms in molecules, enabled the characterization of possible magnetic exchange pathways and the establishment of relationships between the electron (charge and spin) densities and the exchange-coupling constants. In both compounds, the experimentally observed antiferromagnetic coupling can be quantitatively explained by the Cu-Cu superexchange pathway mediated by the pyrazine bridging ligands, via a σ-type interaction. From topological analyses of experimental charge-density data, we show for the first time that the pyrazine tilt angle does not play a role in determining the strength of the magnetic interaction. Taken in combination with molecular orbital analysis and spin density calculations, we find a synergistic relationship between spin delocalization and spin polarization mechanisms and that both determine the bulk magnetic behavior of these Cu(II)-pyz coordination polymers.

Two distinct filopodia populations at the growth cone allow to sense nanotopographical extracellular matrix cues to guide neurite outgrowth

BACKGROUND The process of neurite outgrowth is the initial step in producing the neuronal processes that wire the brain. Current models about neurite outgrowth have been derived from classic two-dimensional (2D) cell culture systems, which do not recapitulate the topographical cues that are present in the extracellular matrix (ECM) in vivo. Here, we explore how ECM nanotopography influences neurite outgrowth. METHODOLOGY/PRINCIPAL FINDINGS We show that, when the ECM protein laminin is presented on a line pattern with nanometric size features, it leads to orientation of neurite outgrowth along the line pattern. This is also coupled with a robust increase in neurite length. The sensing mechanism that allows neurite orientation occurs through a highly stereotypical growth cone behavior involving two filopodia populations. Non-aligned filopodia on the distal part of the growth cone scan the pattern in a lateral back and forth motion and are highly unstable. Filopodia at the growth cone tip align with the line substrate, are stabilized by an F-actin rich cytoskeleton and enable steady neurite extension. This stabilization event most likely occurs by integration of signals emanating from non-aligned and aligned filopodia which sense different extent of adhesion surface on the line pattern. In contrast, on the 2D substrate only unstable filopodia are observed at the growth cone, leading to frequent neurite collapse events and less efficient outgrowth. CONCLUSIONS/SIGNIFICANCE We propose that a constant crosstalk between both filopodia populations allows stochastic sensing of nanotopographical ECM cues, leading to oriented and steady neurite outgrowth. Our work provides insight in how neuronal growth cones can sense geometric ECM cues. This has not been accessible previously using routine 2D culture systems.

Oxygen isotopes from two snow trenches from Kohnen Station, Dronning Maud Land, Antarctica from the 2012/13 field season

In low-accumulation regions, the reliability of d18O-derived temperature signals from ice cores within the Holocene is unclear, primarily due to the small climate changes relative to the intrinsic noise of the isotopic signal. In order to learn about the representativity of single ice cores and to optimise future ice-core-based climate reconstructions, we studied the stable-water isotope composition of firn at Kohnen station, Dronning Maud Land, Antarctica. Analysing d18O in two 50 m long snow trenches allowed us to create an unprecedented, two-dimensional image characterising the isotopic variations from the centimetre to the hundred-metre scale. This data set includes the complete trench oxygen isotope record together with the meta data used in the study.

Reference list of sources used for two experimental data files dataBSRN and dataMixed

Increasing amounts of data is collected in most areas of research and application. The degree to which this data can be accessed, analyzed, and retrieved, is a decisive in obtaining progress in fields such as scientific research or industrial production. We present a novel methodology supporting content-based retrieval and exploratory search in repositories of multivariate research data. In particular, our methods are able to describe two-dimensional functional dependencies in research data, e.g. the relationship between ination and unemployment in economics. Our basic idea is to use feature vectors based on the goodness-of-fit of a set of regression models to describe the data mathematically. We denote this approach Regressional Features and use it for content-based search and, since our approach motivates an intuitive definition of interestingness, for exploring the most interesting data. We apply our method on considerable real-world research datasets, showing the usefulness of our approach for user-centered access to research data in a Digital Library system.

Three-dimensional flow instability in a lid-driven isosceles triangular cavity

Linear three-dimensional modal instability of steady laminar two-dimensional states developing in a lid-driven cavity of isosceles triangular cross-section is investigated theoretically and experimentally for the case in which the equal sides form a rectangular corner. An asymmetric steady two-dimensional motion is driven by the steady motion of one of the equal sides. If the side moves away from the rectangular corner, a stationary three-dimensional instability is found. If the motion is directed towards the corner, the instability is oscillatory. The respective critical Reynolds numbers are identified both theoretically and experimentally. The neutral curves pertinent to the two configurations and the properties of the respective leading eigenmodes are documented and analogies to instabilities in rectangular lid-driven cavities are discussed.

Analytic design method for optimal imaging: coupling three ray sets using two free-form lens profiles

In this work, a new two-dimensional optics design method is proposed that enables the coupling of three ray sets with two lens surfaces. The method is especially important for optical systems designed for wide field of view and with clearly separated optical surfaces. Fermat’s principle is used to deduce a set of functional differential equations fully describing the entire optical system. The presented general analytic solution makes it possible to calculate the lens profiles. Ray tracing results for calculated 15th order Taylor polynomials describing the lens profiles demonstrate excellent imaging performance and the versatility of this new analytic design method.

Analytic free-form lens design in 3D: coupling three ray sets using two lens surfaces

The two-dimensional analytic optics design method presented in a previous paper [Opt. Express 20, 5576–5585 (2012)] is extended in this work to the three-dimensional case, enabling the coupling of three ray sets with two free-form lens surfaces. Fermat’s principle is used to deduce additional sets of functional differential equations which make it possible to calculate the lens surfaces. Ray tracing simulations demonstrate the excellent imaging performance of the resulting free-form lenses described by more than 100 coefficients.

Perfect imaging of three object points with only two analytic lens surfaces in two dimensions

In this work, a new two-dimensional analytic optics design method is presented that enables the coupling of three ray sets with two lens profiles. This method is particularly promising for optical systems designed for wide field of view and with clearly separated optical surfaces. However, this coupling can only be achieved if different ray sets will use different portions of the second lens profile. Based on a very basic example of a single thick lens, the Simultaneous Multiple Surfaces design method in two dimensions (SMS2D) will help to provide a better understanding of the practical implications on the design process by an increased lens thickness and a wider field of view. Fermat?s principle is used to deduce a set of functional differential equations fully describing the entire optical system. The transformation of these functional differential equations into an algebraic linear system of equations allows the successive calculation of the Taylor series coefficients up to an arbitrary order. The evaluation of the solution space reveals the wide range of possible lens configurations covered by this analytic design method. Ray tracing analysis for calculated 20th order Taylor polynomials demonstrate excellent performance and the versatility of this new analytical optics design concept.

Modelos sin malla en simulación numérica de estructuras aeroespaciales

La presente Tesis Doctoral aborda la introducción de la Partición de Unidad de Bernstein en la forma débil de Galerkin para la resolución de problemas de condiciones de contorno en el ámbito del análisis estructural. La familia de funciones base de Bernstein conforma un sistema generador del espacio de funciones polinómicas que permite construir aproximaciones numéricas para las que no se requiere la existencia de malla: las funciones de forma, de soporte global, dependen únicamente del orden de aproximación elegido y de la parametrización o mapping del dominio, estando las posiciones nodales implícitamente definidas. El desarrollo de la formulación está precedido por una revisión bibliográfica que, con su punto de partida en el Método de Elementos Finitos, recorre las principales técnicas de resolución sin malla de Ecuaciones Diferenciales en Derivadas Parciales, incluyendo los conocidos como Métodos Meshless y los métodos espectrales. En este contexto, en la Tesis se somete la aproximación Bernstein-Galerkin a validación en tests uni y bidimensionales clásicos de la Mecánica Estructural. Se estudian aspectos de la implementación tales como la consistencia, la capacidad de reproducción, la naturaleza no interpolante en la frontera, el planteamiento con refinamiento h-p o el acoplamiento con otras aproximaciones numéricas. Un bloque importante de la investigación se dedica al análisis de estrategias de optimización computacional, especialmente en lo referente a la reducción del tiempo de máquina asociado a la generación y operación con matrices llenas. Finalmente, se realiza aplicación a dos casos de referencia de estructuras aeronáuticas, el análisis de esfuerzos en un angular de material anisotrópico y la evaluación de factores de intensidad de esfuerzos de la Mecánica de Fractura mediante un modelo con Partición de Unidad de Bernstein acoplada a una malla de elementos finitos. ABSTRACT This Doctoral Thesis deals with the introduction of Bernstein Partition of Unity into Galerkin weak form to solve boundary value problems in the field of structural analysis. The family of Bernstein basis functions constitutes a spanning set of the space of polynomial functions that allows the construction of numerical approximations that do not require the presence of a mesh: the shape functions, which are globally-supported, are determined only by the selected approximation order and the parametrization or mapping of the domain, being the nodal positions implicitly defined. The exposition of the formulation is preceded by a revision of bibliography which begins with the review of the Finite Element Method and covers the main techniques to solve Partial Differential Equations without the use of mesh, including the so-called Meshless Methods and the spectral methods. In this context, in the Thesis the Bernstein-Galerkin approximation is subjected to validation in one- and two-dimensional classic benchmarks of Structural Mechanics. Implementation aspects such as consistency, reproduction capability, non-interpolating nature at boundaries, h-p refinement strategy or coupling with other numerical approximations are studied. An important part of the investigation focuses on the analysis and optimization of computational efficiency, mainly regarding the reduction of the CPU cost associated with the generation and handling of full matrices. Finally, application to two reference cases of aeronautic structures is performed: the stress analysis in an anisotropic angle part and the evaluation of stress intensity factors of Fracture Mechanics by means of a coupled Bernstein Partition of Unity - finite element mesh model.

Global instability analysis and control of three-dimensional long open cavity flow

The three-dimensional wall-bounded open cavity may be considered as a simplified geometry found in industrial applications such as leading gear or slotted flats on the airplane. Understanding the three-dimensional complex flow structure that surrounds this particular geometry is therefore of major industrial interest. At the light of the remarkable former investigations in this kind of flows, enough evidences suggest that the lateral walls have a great influence on the flow features and hence on their instability modes. Nevertheless, even though there is a large body of literature on cavity flows, most of them are based on the assumption that the flow is two-dimensional and spanwise-periodic. The flow over realistic open cavity should be considered. This thesis presents an investigation of three-dimensional wall-bounded open cavity with geometric ratio 6:2:1. To this aim, three-dimensional Direct Numerical Simulation (DNS) and global linear instability have been performed. Linear instability analysis reveals that the onset of the first instability in this open cavity is around Recr 1080. The three-dimensional shear layer mode with a complex structure is shown to be the most unstable mode. I t is noteworthy that the flow pattern of this high-frequency shear layer mode is similar to the observed unstable oscillations in supercritical unstable case. DNS of the cavity flow carried out at different Reynolds number from steady state until a nonlinear saturated state is obtained. The comparison of time histories of kinetic energy presents a clearly dominant energetic mode which shifts between low-frequency and highfrequency oscillation. A complete flow patterns from subcritical cases to supercritical case has been put in evidence. The flow structure at the supercritical case Re=1100 resembles typical wake-shedding instability oscillations with a lateral motion existed in the subcritical cases. Also, This flow pattern is similar to the observations in experiments. In order to validate the linear instability analysis results, the topology of the composite flow fields reconstructed by linear superposition of a three-dimensional base flow and its leading three-dimensional global eigenmodes has been studied. The instantaneous wall streamlines of those composited flows display distinguish influence region of each eigenmode. Attention has been focused on the leading high-frequency shear layer mode; the composite flow fields have been fully recognized with respect to the downstream wave shedding. The three-dimensional shear layer mode is shown to give rise to a typical wake-shedding instability with a lateral motions occurring downstream which is in good agreement with the experiment results. Moreover, the spanwise-periodic, open cavity with the same length to depth ratio has been also studied. The most unstable linear mode is different from the real three-dimensional cavity flow, because of the existence of the side walls. Structure sensitivity of the unstable global mode is analyzed in the flow control context. The adjoint-based sensitivity analysis has been employed to localized the receptivity region, where the flow is more sensible to momentum forcing and mass injection. Because of the non-normality of the linearized Navier-Stokes equations, the direct and adjoint field has a large spatial separation. The strongest sensitivity region is locate in the upstream lip of the three-dimensional cavity. This numerical finding is in agreement with experimental observations. Finally, a prototype of passive flow control strategy is applied.

Nested expression domains for odorant receptors in zebrafish olfactory epithelium

The mapping of high-dimensional olfactory stimuli onto the two-dimensional surface of the nasal sensory epithelium constitutes the first step in the neuronal encoding of olfactory input. We have used zebrafish as a model system to analyze the spatial distribution of odorant receptor molecules in the olfactory epithelium by quantitative in situ hybridization. To this end, we have cloned 10 very divergent zebrafish odorant receptor molecules by PCR. Individual genes are expressed in sparse olfactory receptor neurons. Analysis of the position of labeled cells in a simplified coordinate system revealed three concentric, albeit overlapping, expression domains for the four odorant receptors analyzed in detail. Such regionalized expression should result in a corresponding segregation of functional response properties. This might represent the first step of spatial encoding of olfactory input or be essential for the development of the olfactory system.

Molecular phylogenetic analysis of evolutionary trends in stonefly wing structure and locomotor behavior

Insects in the order Plecoptera (stoneflies) use a form of two-dimensional aerodynamic locomotion called surface skimming to move across water surfaces. Because their weight is supported by water, skimmers can achieve effective aerodynamic locomotion even with small wings and weak flight muscles. These mechanical features stimulated the hypothesis that surface skimming may have been an intermediate stage in the evolution of insect flight, which has perhaps been retained in certain modern stoneflies. Here we present a phylogeny of Plecoptera based on nucleotide sequence data from the small subunit rRNA (18S) gene. By mapping locomotor behavior and wing structural data onto the phylogeny, we distinguish between the competing hypotheses that skimming is a retained ancestral trait or, alternatively, a relatively recent loss of flight. Our results show that basal stoneflies are surface skimmers, and that various forms of surface skimming are distributed widely across the plecopteran phylogeny. Stonefly wings show evolutionary trends in the number of cross veins and the thickness of the cuticle of the longitudinal veins that are consistent with elaboration and diversification of flight-related traits. These data support the hypothesis that the first stoneflies were surface skimmers, and that wing structures important for aerial flight have become elaborated and more diverse during the radiation of modern stoneflies.

Phosphatidylinositol 3-kinase-γ activates Bruton’s tyrosine kinase in concert with Src family kinases

Bruton’s tyrosine kinase (Btk) is essential for normal B lymphocyte development and function. The activity of Btk is partially regulated by transphosphorylation within its kinase domain by Src family kinases at residue Tyr-551 and subsequent autophosphorylation at Tyr-223. Activation correlates with Btk association with cellular membranes. Based on specific loss of function mutations, the Btk pleckstrin homology (PH) domain plays an essential role in this activation process. The Btk PH domain can bind in vitro to several lipid end products of the phosphatidylinositol 3-kinase (PI 3-kinase) family including phosphatidylinositol 3,4,5-trisphosphate. Activation of Btk as monitored by elevation of phosphotyrosine content and a cellular transformation response was dramatically enhanced by coexpressing a weakly activated allele of Src (E378G) and the two subunits of PI 3-kinase-γ. This activation correlates with new sites of phosphorylation on Btk identified by two-dimensional phosphopeptide mapping. Activation of Btk was dependent on the catalytic activity of all three enzymes and an intact Btk PH domain and Src transphosphorylation site. These combined data define Btk as a downstream target of PI 3-kinase-γ and Src family kinases.