Differential geometric structures
Poor, Walter A
2007-01-01
This introductory text defines geometric structure by specifying parallel transport in an appropriate fiber bundle and focusing on simplest cases of linear parallel transport in a vector bundle. 1981 edition.
Chernyy, V.; Logemann, R.; Bakker, J. M.; Kirilyuk, A.
2016-10-01
We report experimental vibrational spectra of small neutral niobium carbide clusters in the 350-850 cm-1 spectral range. Clusters were first irradiated by IR light and subsequently probed using UV light with photon energies just below the ionization threshold. Upon resonance with an IR vibrational mode, the number of cluster ions increases, allowing to record a vibrational spectrum. In complementary density functional theory calculations, we have simulated the IR spectra for several low-energy isomers. We were able to assign the spectra experimentally obtained for each cluster size to a specific geometric structure based on the match with the computed spectra. The number of the cluster sizes investigated here allows to follow the evolution of the geometric structure of the niobium and carbon components of clusters separately. For Nb6Cm (m = 4, 5, 6), we observe the emergence of the cubic crystal structures similar to the bulk.
Determining Geometric Accuracy in Turning
Institute of Scientific and Technical Information of China (English)
Kwong; Chi; Kit; A; Geddam
2002-01-01
Mechanical components machined to high levels of ac cu racy are vital to achieve various functional requirements in engineering product s. In particular, the geometric accuracy of turned components play an important role in determining the form, fit and function of mechanical assembly requiremen ts. The geometric accuracy requirements of turned components are usually specifi ed in terms of roundness, straightness, cylindricity and concentricity. In pract ice, the accuracy specifications achievable are infl...
Energy Technology Data Exchange (ETDEWEB)
Zenmyo, Kazuko [Fukuoka Institute of Technology, Wajirohigashi, Fukuoka 811-0295 (Japan)], E-mail: zenmyou@fit.ac.jp; Tokita, Masahiko [Fukuoka Institute of Technology, Wajirohigashi, Fukuoka 811-0295 (Japan)], E-mail: tokita@fit.ac.jp
2009-07-15
The magnetic structure of a geometrically frustrated system Co{sub 2}Cl(OH){sub 3} is determined by comparing the observed proton NMR spectrum with numerical calculations based on various magnetic models. The best fit is obtained with a model that the magnetic moments of Co{sup 2+} ions in the triangular plane are parallel to the principal axis of local crystal field and those of Co{sup 2+} ions in the kagome lattice plane are randomly disordered in the a-b plane, which nearly bisects the angle between the principal axis of the local field and a line pointing towards the body center of the tetrahedron. The coexistence of the ferromagnetic order in the triangular plane and the random disorder in the kagome plane is consistent with the results of measurements by Zheng et al. However, the magnetic moments of Co{sup 2+} ions are not directed towards the body center of the tetrahedron as characteristic in the 'spin ice' magnetic structure. Furthermore, the Co{sup 2+} ions in the triangular plane have a smaller magnitude of magnetic moment than those in the kagome plane. Thus, our result suggests that the transition metal compound Co{sub 2}Cl(OH){sub 3} is different from the 'spin ice' in magnetic structure, although it is similar to rare-earth pyrochlores in crystal structure.
Discrete geometric structures for architecture
Pottmann, Helmut
2010-06-13
The emergence of freeform structures in contemporary architecture raises numerous challenging research problems, most of which are related to the actual fabrication and are a rich source of research topics in geometry and geometric computing. The talk will provide an overview of recent progress in this field, with a particular focus on discrete geometric structures. Most of these result from practical requirements on segmenting a freeform shape into planar panels and on the physical realization of supporting beams and nodes. A study of quadrilateral meshes with planar faces reveals beautiful relations to discrete differential geometry. In particular, we discuss meshes which discretize the network of principal curvature lines. Conical meshes are among these meshes; they possess conical offset meshes at a constant face/face distance, which in turn leads to a supporting beam layout with so-called torsion free nodes. This work can be generalized to a variety of multilayer structures and laid the ground for an adapted curvature theory for these meshes. There are also efforts on segmenting surfaces into planar hexagonal panels. Though these are less constrained than planar quadrilateral panels, this problem is still waiting for an elegant solution. Inspired by freeform designs in architecture which involve circles and spheres, we present a new kind of triangle mesh whose faces\\' in-circles form a packing, i.e., the in-circles of two triangles with a common edge have the same contact point on that edge. These "circle packing (CP) meshes" exhibit an aesthetic balance of shape and size of their faces. They are closely tied to sphere packings on surfaces and to various remarkable structures and patterns which are of interest in art, architecture, and design. CP meshes constitute a new link between architectural freeform design and computational conformal geometry. Recently, certain timber structures motivated us to study discrete patterns of geodesics on surfaces. This
Geometric structure of gauge theories
Energy Technology Data Exchange (ETDEWEB)
Mangiarotti, L.; Modugno, M.
1985-06-01
In the framework of the adjoint forms over the jet spaces of connections and using a canonical jet shift differential, we give a geometrical interpretation of the Yang--Mills equations both in a direct and Lagrangian formulation.
Exotic geometric structures on Kodaira surfaces
McKay, Benjamin
2012-01-01
On all compact complex surfaces (modulo finite unramified coverings), we classify all of the locally homogeneous geometric structures which are locally isomorphic to the exotic homogeneous surfaces of Lie.
Lifting locally homogeneous geometric structures
McKay, Benjamin
2011-01-01
We prove that under some purely algebraic conditions every locally homogeneous structure modelled on some homogeneous space is induced by a locally homogeneous structure modelled on a different homogeneous space.
A geometrical approach to structural change modeling
Stijepic, Denis
2013-01-01
We propose a model for studying the dynamics of economic structures. The model is based on qualitative information regarding structural dynamics, in particular, (a) the information on the geometrical properties of trajectories (and their domains) which are studied in structural change theory and (b) the empirical information from stylized facts of structural change. We show that structural change is path-dependent in this model and use this fact to restrict the number of future structural cha...
Directory of Open Access Journals (Sweden)
Javier de J Guadarrama
2006-01-01
Full Text Available En este trabajo se presenta un procedimiento para determinar el área geométrica de contactores liquido gas de alta eficiencia denominados empaques estructurados, construidos de malla de alambre del numero 60: ININ60 y Sulzer BX. El área total que se ofrece para el contacto líquido-gas por unidad de volumen empacado se determina multiplicando el perímetro de la circunferencia de los alambres por su longitud, y por el número de hilos, restándole las áreas de contacto entre los alambres. La desviación promedio de los resultados con respecto a lo reportado en la literatura fue de 4.5%, lo que indica que el procedimiento es confiable y útil para su aplicación para este tipo de material.The paper presents the development of a procedure to determine the geometrical area of high efficiency liquid gas contactor named structured packing materials made of gauze (number 60 i.e., ININ60 and Sulzer BX. The total area available per packed volume for the gas-liquid contact is determined by multiplying the length of the circumference of the wires by its length, minus the wires contacting area. The average deviation between the presented results and previously reported is 4.5%. This procedure is reliable and useful for this type of material.
Facades structure detection by geometric moment
Jiang, Diqiong; Chen, Hui; Song, Rui; Meng, Lei
2017-06-01
This paper proposes a novel method for extracting facades structure from real-world pictures by using local geometric moment. Compared with existing methods, the proposed method has advantages of easy-to-implement, low computational cost, and robustness to noises, such as uneven illumination, shadow, and shade from other objects. Besides, our method is faster and has a lower space complexity, making it feasible for mobile devices and the situation where real-time data processing is required. Specifically, a facades structure modal is first proposed to support the use of our special noise reduction method, which is based on a self-adapt local threshold with Gaussian weighted average for image binarization processing and the feature of the facades structure. Next, we divide the picture of the building into many individual areas, each of which represents a door or a window in the picture. Subsequently we calculate the geometric moment and centroid for each individual area, for identifying those collinear ones based on the feature vectors, each of which is thereafter replaced with a line. Finally, we comprehensively analyze all the geometric moment and centroid to find out the facades structure of the building. We compare our result with other methods and especially report the result from the pictures taken in bad environmental conditions. Our system is designed for two application, i.e, the reconstruction of facades based on higher resolution ground-based on imagery, and the positional system based on recognize the urban building.
Austerity and Geometric Structure of Field Theories
Kheyfets, Arkady
The relation between the austerity idea and the geometric structure of the three basic field theories- -electrodynamics, Yang-Mills theory, and general relativity --is studied. The idea of austerity was originally suggested by J. A. Wheeler in an attempt to formulate the laws of physics in such a way that they would come into being only within "the gates of time" extending from big bang to big crunch, rather than exist from everlasting to everlasting. One of the most significant manifestations of the austerity idea in field theories is thought to be expressed by the boundary of a boundary principle (BBP). The BBP says that almost all content of the field theories can be deduced from the topological identity (PAR-DIFF)(CCIRC)(PAR -DIFF) = 0 used twice, at the 1-2-3-dimensional level (providing the homgeneous field equations), and at the 2-3-4-dimensional level (providing the conservation laws for the source currents). There are some difficulties in this line of thought due to the apparent lack of universality in application of the BBP to the three basic modern field theories--electrodynamics, Yang-Mills theory, and general relativity. This dissertation: (a) analyses the difficulties by means of algebraic topology, integration theory and modern differential geometry based on the concepts of principal bundles and Ehresmann connections; (b) extends the BBP to the unified Kaluza-Klein theory; (c) reformulates the inhomogeneous field equations and the BBP in terms of E. Cartan moment of rotation, in the way universal for all the three theories and compatible with the original austerity idea; (d) underlines the important role of the soldering structure on spacetime, and indicates that the future development of the austerity idea would involve the generalized theories, including the soldering form as a dynamical variable rather than as a background structure.
Approximate eigenvalue determination of geometrically frustrated magnetic molecules
Directory of Open Access Journals (Sweden)
A.M. Läuchli
2009-01-01
Full Text Available Geometrically frustrated magnetic molecules have attracted a lot of interest in the field of molecular magnetism as well as frustrated Heisenberg antiferromagnets. In this article we demonstrate how an approximate diagonalization scheme can be used in order to obtain thermodynamic and spectroscopic information about frustrated magnetic molecules. To this end we theoretically investigate an antiferromagnetically coupled spin system with cuboctahedral structure modeled by an isotropic Heisenberg Hamiltonian.
Geometrical constraint experimental determination of Raman lidar overlap profile.
Li, Jian; Li, Chengcai; Zhao, Yiming; Li, Jing; Chu, Yiqi
2016-06-20
A simple experimental method to determine the overlap profile of Raman lidar is presented in this paper. Based on Mie and Raman backscattering signals and a geometrically constrained condition, the overlap profile of a Raman lidar system can be determined. Our approach simultaneously retrieves the lidar ratio of aerosols, which is one of the most important sources of uncertainty in the overlap profile determination. The results indicate that the overlap factor is significantly influenced by the lidar ratio in experimental methods. A representative case study indicates that the correction of the overlap profile obtained by this method is practical and feasible.
A Geometric Clustering Algorithm with Applications to Structural Data
Xu, Shutan; Zou, Shuxue
2015-01-01
Abstract An important feature of structural data, especially those from structural determination and protein-ligand docking programs, is that their distribution could be mostly uniform. Traditional clustering algorithms developed specifically for nonuniformly distributed data may not be adequate for their classification. Here we present a geometric partitional algorithm that could be applied to both uniformly and nonuniformly distributed data. The algorithm is a top-down approach that recursively selects the outliers as the seeds to form new clusters until all the structures within a cluster satisfy a classification criterion. The algorithm has been evaluated on a diverse set of real structural data and six sets of test data. The results show that it is superior to the previous algorithms for the clustering of structural data and is similar to or better than them for the classification of the test data. The algorithm should be especially useful for the identification of the best but minor clusters and for speeding up an iterative process widely used in NMR structure determination. PMID:25517067
Relationship between protein structure and geometrical constraints
DEFF Research Database (Denmark)
Lund, Ole; Hansen, Jan; Brunak, Søren;
1996-01-01
We evaluate to what extent the structure of proteins can be deduced from incomplete knowledge of disulfide bridges, surface assignments, secondary structure assignments, and additional distance constraints. A cost function taking such constraints into account was used to obtain protein structures...... using a simple minimization algorithm. For small proteins, the approximate structure could be obtained using one additional distance constraint for each amino acid in the protein. We also studied the effect of using predicted secondary structure and surface assignments. The constraints used...... in this approach typically may be obtained from low-resolution experimental data. When using a cost function based on distances, half of the resulting structures will be mirrored, because the resulting structure and its mirror image will have the same cost. The secondary structure assignments were therefore...
Relationship between protein structure and geometrical constrains
DEFF Research Database (Denmark)
Lund, Ole; Hansen, Jan; Brunak, Søren;
1996-01-01
We evaluate to what extent the structure of proteins can be deduced from incomplete knowledge of disulfide bridges, surface assignments, secondary structure assignments, and additional distance constraints. A cost function taking such constraints into account was used to obtain protein structures...... using a simple minimization algorithm. For small proteins, the approximate structure could be obtained using one additional distance constraint for each amino acid in the protein. We also studied the effect of using predicted secondary structure and surface assignments. The constraints used...... in this approach typically may be obtained from low-resolution experimental data. When using a cost function based on distances, half of the resulting structures will be mirrored, because the resulting structure and its mirror image will have the same cost. The secondary structure assignments were therefore...
Geometric Structures on Loop and Path Spaces
Indian Academy of Sciences (India)
Vicente Muñoz; Francisco Presas
2010-09-01
The loop space associated to a Riemannian manifold admits a quasi-symplectic structure (that is, a closed 2-form which is non-degenerate up to a finite-dimensional kernel). We show how to construct a compatible almost-complex structure. Finally conditions to have contact structures on loop spaces are studied.
Geometric Hamiltonian structures and perturbation theory
Energy Technology Data Exchange (ETDEWEB)
Omohundro, S.
1984-08-01
We have been engaged in a program of investigating the Hamiltonian structure of the various perturbation theories used in practice. We describe the geometry of a Hamiltonian structure for non-singular perturbation theory applied to Hamiltonian systems on symplectic manifolds and the connection with singular perturbation techniques based on the method of averaging.
Geometric modeling of subcellular structures, organelles, and multiprotein complexes
Feng, Xin; Xia, Kelin; Tong, Yiying; Wei, Guo-Wei
2013-01-01
SUMMARY Recently, the structure, function, stability, and dynamics of subcellular structures, organelles, and multi-protein complexes have emerged as a leading interest in structural biology. Geometric modeling not only provides visualizations of shapes for large biomolecular complexes but also fills the gap between structural information and theoretical modeling, and enables the understanding of function, stability, and dynamics. This paper introduces a suite of computational tools for volumetric data processing, information extraction, surface mesh rendering, geometric measurement, and curvature estimation of biomolecular complexes. Particular emphasis is given to the modeling of cryo-electron microscopy data. Lagrangian-triangle meshes are employed for the surface presentation. On the basis of this representation, algorithms are developed for surface area and surface-enclosed volume calculation, and curvature estimation. Methods for volumetric meshing have also been presented. Because the technological development in computer science and mathematics has led to multiple choices at each stage of the geometric modeling, we discuss the rationales in the design and selection of various algorithms. Analytical models are designed to test the computational accuracy and convergence of proposed algorithms. Finally, we select a set of six cryo-electron microscopy data representing typical subcellular complexes to demonstrate the efficacy of the proposed algorithms in handling biomolecular surfaces and explore their capability of geometric characterization of binding targets. This paper offers a comprehensive protocol for the geometric modeling of subcellular structures, organelles, and multiprotein complexes. PMID:23212797
Nonparametric Detection of Geometric Structures Over Networks
Zou, Shaofeng; Liang, Yingbin; Poor, H. Vincent
2017-10-01
Nonparametric detection of existence of an anomalous structure over a network is investigated. Nodes corresponding to the anomalous structure (if one exists) receive samples generated by a distribution q, which is different from a distribution p generating samples for other nodes. If an anomalous structure does not exist, all nodes receive samples generated by p. It is assumed that the distributions p and q are arbitrary and unknown. The goal is to design statistically consistent tests with probability of errors converging to zero as the network size becomes asymptotically large. Kernel-based tests are proposed based on maximum mean discrepancy that measures the distance between mean embeddings of distributions into a reproducing kernel Hilbert space. Detection of an anomalous interval over a line network is first studied. Sufficient conditions on minimum and maximum sizes of candidate anomalous intervals are characterized in order to guarantee the proposed test to be consistent. It is also shown that certain necessary conditions must hold to guarantee any test to be universally consistent. Comparison of sufficient and necessary conditions yields that the proposed test is order-level optimal and nearly optimal respectively in terms of minimum and maximum sizes of candidate anomalous intervals. Generalization of the results to other networks is further developed. Numerical results are provided to demonstrate the performance of the proposed tests.
Geometric and Combinatorial Structure of Hypersurface Coamoebas
Nisse, Mounir
2009-01-01
Let $V$ be a complex algebraic hypersurface defined by a polynomial $f$ with Newton polytope $\\Delta$. It is well known that the spine of its amoeba has a structure of a tropical hypersurface. We prove in this paper that there exists a complex tropical hypersurface $V_{\\infty, f}$ such that its coamoeba is homeomorphic to the closure in the real torus of the coamoeba of $V$. Moreover, the coamoeba of $V_{\\infty, f}$ contains an arrangement of $(n-1)$-torus depending only on the geometry of $\\Delta$ and the coefficients of $f$. In addition, we can consider this arrangement, as a weighted codual hyperplanes arrangement in the universal covering of the real torus, and the balancing condition (the analogous to that of tropical hypersurfaces) is satisfied. This codual hyperplanes arrangement is called the {\\em shell} of the complex coamoeba (the cousin of the spine of the complex amoeba). %(or the {\\em average contour} of the complex coamoeba). Using this combinatorial coamoebas structure, we show that the amoebas...
Wavelets and Geometric Structure for Function Spaces
Institute of Scientific and Technical Information of China (English)
Qi Xiang YANG
2004-01-01
With Littlewood-Paley analysis, Peetre and Triebel classified, systematically, almost all the usual function spaces into two classes of spaces: Besov spaces (B)s,q p(s ∈ R,0 ＜ p,q ≤∞) and Triebel-Lizorkin spaces (F)s,q p(s∈R,0＜p＜∞,0＜q≤∞); but the structure of dual spaces (D)s,q p of (F)s,q p(s∈R, 0＜p≤1≤q≤∞) is very different from that of Besov spaces or that of Triebel-Lizorkin spaces, and their structure cannot be analysed easily in the Littlewood-Paley analysis. Our main goal is to characterize (D)s,q p (s ∈ R, 0＜p= 1≤q≤∞) in tent spaces with wavelets. By the way, some applications are given: (i) Triebel-Lizorkin spaces for p = ∞ defined by Littlewood-Paley analysis cannot serve as the dual spaces of Triebel-Lizorkin spaces for p = 1; (ii) Some inclusion relations among these above spaces and some relations among(B)o,q1,(F)o,q1 and L1 are studied.
Energy Technology Data Exchange (ETDEWEB)
Rocha, Wilson Roberto Dejato da
2005-07-01
In this work, the gamma rays transmission and X-rays microtomography techniques are used for the evaluation of the porosity and the pore size distribution of SiC ceramic foams. It was also accomplished the three-dimensional images after the determination of samples geometric parameters. The geometric parameters were obtained by two-dimensional images analyses, generated by a Microfocus system, with a CCD camera, an images intensifier, a X-rays tube and an automatic system for rotation of the sample. The spatial resolution of the images was about 32 {mu}m. In the gamma rays transmission methodology, a Nal(Tl) scintillation detector, an {sup 241}Am (59.53 keV, 100 mCi) radioactive source and an automatic X-Z micrometric table was used. The analyzed samples had pores density of 30, 45, 60, 80 and 100 ppi (pores per inch). The gamma rays transmission technique was accurate to supply the porosity of the samples, which ranged about 90% and was in agreement with the values supplied by manufacturer of the foams. The 30 and 45 ppi samples analyzed by X-rays microtomography showed porosity results that agree with the average porosity supplied by the manufacturer. In other hand, the 60, 80 and 100 ppi samples systematically showed average porosity about 4%, lower than the average of the manufacturer. The pore size distributions found through the software IMAGO show the presence of smaller pores than those nominated by the manufacturer. The 30 ppi samples had voids inside the solid material of the ceramic foams structure. Gaussian truncated method, used in the three-dimensional reconstruction, was not able to take into the account the voids inside the solid matrix. (author)
Space-time-matter analytic and geometric structures
Brüning, Jochen
2017-01-01
At the boundary of mathematics and mathematical physics, this monograph explores recent advances in the mathematical foundations of string theory and cosmology. The geometry of matter and the evolution of geometric structures as well as special solutions, singularities and stability properties of the underlying partial differential equations are discussed.
Multiple structural alignment and core detection by geometric hashing.
Leibowitz, N; Fligelman, Z Y; Nussinov, R; Wolfson, H J
1999-01-01
A Multiple Structural Alignment algorithm is presented. The algorithm accepts an ensemble of protein structures and finds the largest substructure (core) of C alpha atoms whose geometric configuration appear in all the molecules of the ensemble (core). Both the detection of this core and the resulting structural alignment are done simultaneously. Other large enough multistructural superimpositions are detected as well. Our method is based on the Geometric Hashing paradigm and a superimposition clustering technique which represents superimpositions by sets of matching atoms. The algorithm proved to be efficient on real data in a series of experiments. The same method can be applied to any ensemble of molecules (not necessarily proteins) since our basic technique is sequence order independent.
Geometric and material nonlinear analysis of tensegrity structures
Institute of Scientific and Technical Information of China (English)
Hoang Chi Tran; Jaehong Lee
2011-01-01
A numerical method is presented for the large deflection in elastic analysis of tensegrity structures including both geometric and material nonlinearities.The geometric nonlinearity is considered based on both total Lagrangian and updated Lagrangian formulations,while the material nonlinearity is treated through elastoplastic stressstrain relationship.The nonlinear equilibrium equations are solved using an incremental-iterative scheme in conjunction with the modified Newton-Raphson method.A computer program is developed to predict the mechanical responses of tensegrity systems under tensile,compressive and flexural loadings.Numerical results obtained are compared with those reported in the literature to demonstrate the accuracy and efficiency of the proposed program.The flexural behavior of the double layer quadruplex tensegrity grid is sufficiently good for lightweight large-span structural applications.On the other hand,its bending strength capacity is not sensitive to the self-stress level.
Studying geometric structures in meso-scale flows
Directory of Open Access Journals (Sweden)
Christos H. Halios
2014-11-01
Full Text Available Geometric shapes of coherent structures such as ramp or cliff like signals, step changes and waves, are commonly observed in meteorological temporal series and dominate the turbulent energy and mass exchange between the atmospheric surface layer and the layers above, and also relate with low-dimensional chaotic systems. In this work a simple linear technique to extract geometrical shapes has been applied at a dataset which was obtained at a location experiencing a number of different mesoscale modes. It was found that the temperature field appears much better organized than the wind field, and that cliff-ramp structures are dominant in the temperature time series. The occurrence of structural shapes was related with the dominant flow patterns and the status of the flow field. Temperature positive cliff-ramps and ramp-cliffs appear mainly during night time and under weak flow field, while temperature step and sine structures do not show a clear preference for the period of day, flow or temperature pattern. Uniformly stable, weak flow conditions dominate across all the wind speed structures. A detailed analysis of the flow field during two case studies revealed that structural shapes might be part of larger flow structures, such as a sea-breeze front or down-slope winds. During stagnant conditions structural shapes that were associated with deceleration of the flow were observed, whilst during ventilation conditions shapes related with the acceleration of the flow.
Clique topology reveals intrinsic geometric structure in neural correlations.
Giusti, Chad; Pastalkova, Eva; Curto, Carina; Itskov, Vladimir
2015-11-03
Detecting meaningful structure in neural activity and connectivity data is challenging in the presence of hidden nonlinearities, where traditional eigenvalue-based methods may be misleading. We introduce a novel approach to matrix analysis, called clique topology, that extracts features of the data invariant under nonlinear monotone transformations. These features can be used to detect both random and geometric structure, and depend only on the relative ordering of matrix entries. We then analyzed the activity of pyramidal neurons in rat hippocampus, recorded while the animal was exploring a 2D environment, and confirmed that our method is able to detect geometric organization using only the intrinsic pattern of neural correlations. Remarkably, we found similar results during nonspatial behaviors such as wheel running and rapid eye movement (REM) sleep. This suggests that the geometric structure of correlations is shaped by the underlying hippocampal circuits and is not merely a consequence of position coding. We propose that clique topology is a powerful new tool for matrix analysis in biological settings, where the relationship of observed quantities to more meaningful variables is often nonlinear and unknown.
Clique topology reveals intrinsic geometric structure in neural correlations
Giusti, Chad; Pastalkova, Eva; Curto, Carina; Itskov, Vladimir
2015-01-01
Detecting meaningful structure in neural activity and connectivity data is challenging in the presence of hidden nonlinearities, where traditional eigenvalue-based methods may be misleading. We introduce a novel approach to matrix analysis, called clique topology, that extracts features of the data invariant under nonlinear monotone transformations. These features can be used to detect both random and geometric structure, and depend only on the relative ordering of matrix entries. We then analyzed the activity of pyramidal neurons in rat hippocampus, recorded while the animal was exploring a 2D environment, and confirmed that our method is able to detect geometric organization using only the intrinsic pattern of neural correlations. Remarkably, we found similar results during nonspatial behaviors such as wheel running and rapid eye movement (REM) sleep. This suggests that the geometric structure of correlations is shaped by the underlying hippocampal circuits and is not merely a consequence of position coding. We propose that clique topology is a powerful new tool for matrix analysis in biological settings, where the relationship of observed quantities to more meaningful variables is often nonlinear and unknown. PMID:26487684
Structural determination of argon trimer
Directory of Open Access Journals (Sweden)
Xiguo Xie
2015-09-01
Full Text Available Rare gas clusters are model systems to investigate structural properties at finite size. However, their structures are difficult to be determined with available experimental techniques because of the strong coupling between the vibration and the rotation. Here we experimentally investigated multiple ionization and fragmentation dynamics of argon trimer by ultrashort intense laser fields and reconstructed their structures with Coulomb explosion technique. The measured structure distribution was compared with our finite-temperature ab initio calculations and the discrepancy was discussed. The present study provides a guidance for the development of theoretical methods for exploring the geometric structure of rare gas clusters.
Geometric Method of Determining Hazard for the Continuous Survival Function
Directory of Open Access Journals (Sweden)
Bieszk-Stolorz Beata
2015-06-01
Full Text Available A basic assumption in proportional intensity models is the proportionality, that each covariate has a multiplicative effect on the intensity. The proportionality assumption is a strong assumption which is not always necessarily reasonable and thus needs to be checked. The survival analysis often employs graphic methods to study hazard proportionality. In this paper a geometrical method for determining the value of the hazard function on the basis of the continuous survival function was proposed. This method can be used to compare the intensity of the event for objects belonging to two subgroups of the analysed population. If we have graphs of survival function, then an analysis of the tangents at a specific time and their roots enables us to find the intensity and to study the relationship between them for different subgroups. This method can also be useful when studying the proportionality of hazard. It is a condition for the use of the Cox proportional hazards model. The above method was used to evaluate the effect of unemployment benefit and gender on unemployment and on the intensity of finding a job.
Interplay between Peptide Bond Geometrical Parameters in Nonglobular Structural Contexts
Directory of Open Access Journals (Sweden)
Luciana Esposito
2013-01-01
Full Text Available Several investigations performed in the last two decades have unveiled that geometrical parameters of protein backbone show a remarkable variability. Although these studies have provided interesting insights into one of the basic aspects of protein structure, they have been conducted on globular and water-soluble proteins. We report here a detailed analysis of backbone geometrical parameters in nonglobular proteins/peptides. We considered membrane proteins and two distinct fibrous systems (amyloid-forming and collagen-like peptides. Present data show that in these systems the local conformation plays a major role in dictating the amplitude of the bond angle N-Cα-C and the propensity of the peptide bond to adopt planar/nonplanar states. Since the trends detected here are in line with the concept of the mutual influence of local geometry and conformation previously established for globular and water-soluble proteins, our analysis demonstrates that the interplay of backbone geometrical parameters is an intrinsic and general property of protein/peptide structures that is preserved also in nonglobular contexts. For amyloid-forming peptides significant distortions of the N-Cα-C bond angle, indicative of sterical hidden strain, may occur in correspondence with side chain interdigitation. The correlation between the dihedral angles Δω/ψ in collagen-like models may have interesting implications for triple helix stability.
Inertial particle focusing in microchannels with gradually changing geometrical structures
Fan, Liang-Liang; Yan, Qing; Guo, Jing; Zhao, Hong; Zhao, Liang; Zhe, Jiang
2017-01-01
The influence of gradually changing geometrical structures on the inertial focusing of particles is systematically investigated by numerical simulations and experiments in this paper. The Saffman lift force, often ignored in the straight microchannel, becomes strong in microchannels with gradually changing geometrical structures, affecting the lateral migration of particles in the microchannels. In comparison with microchannels that have straight and gradually constricting structures, microchannels with gradually expanding structures focus all the particles in a much narrower bandwidth due to the combined effect of the Saffman lift force and the inertial lift force at the appropriate flow rates. Additionally, the influence of the different arrangements of gradually expanding structures on the inertial focusing of particles was also studied. Results suggest that to achieve the single-stream inertial focusing of particles, gradually expanding structures should be designed on one side or symmetrically on two sides of the microchannel. This study is of importance for the better design of the microchannels utilized for the efficient separation and manipulation of particle-related applications, such as microflow cytometry.
Geometric structure of generalized controlled Hamiltonian systems and its application
Institute of Scientific and Technical Information of China (English)
程代展; 席在荣; 卢强; 梅生伟
2000-01-01
The main purpose of this paper is to provide a systematic geometric frame for generalized controlled Hamiltonian systems. The pseudo-Poisson manifold and the co-manifold are proposed as the statespace of the generalized controlled Hamiltonian systems. A Lie group, called N-group, and its Lie algebra, called N-algebra, are introduced for the structure analysis of the systems. Some properties, including spectrum, structure-preservation, etc. are investigated. As an example the theoretical results are applied to power systems. The stabilization of excitation systems is investigated.
Geometric structure of generalized controlled Hamiltonian systems and its application
Institute of Scientific and Technical Information of China (English)
无
2000-01-01
The main purpose of this paper is to provide a systematic geometric frame for generalized controlled Hamiltonian systems. The pseudo-Poisson manifold and the ω-manifold are proposed as the statespace of the generalized controlled Hamiltonian systems. A Lie group, called N-group, and its Lie algebra, called N-algebra, are introduced for the structure analysis of the systems. Some properties, including spectrum, structure-preservation, etc. are investigated. As an example the theoretical results are applied to power systems. The stabilization of excitation systems is investigated.
Cosmological parameters from large scale structure - geometric versus shape information
Hamann, Jan; Lesgourgues, Julien; Rampf, Cornelius; Wong, Yvonne Y Y
2010-01-01
The matter power spectrum as derived from large scale structure (LSS) surveys contains two important and distinct pieces of information: an overall smooth shape and the imprint of baryon acoustic oscillations (BAO). We investigate the separate impact of these two types of information on cosmological parameter estimation, and show that for the simplest cosmological models, the broad-band shape information currently contained in the SDSS DR7 halo power spectrum (HPS) is by far superseded by geometric information derived from the baryonic features. An immediate corollary is that contrary to popular beliefs, the upper limit on the neutrino mass m_\
The geometrical structure of quantum theory as a natural generalization of information geometry
Energy Technology Data Exchange (ETDEWEB)
Reginatto, Marcel [Physikalisch-Technische Bundesanstalt, Braunschweig (Germany)
2015-01-13
Quantum mechanics has a rich geometrical structure which allows for a geometrical formulation of the theory. This formalism was introduced by Kibble and later developed by a number of other authors. The usual approach has been to start from the standard description of quantum mechanics and identify the relevant geometrical features that can be used for the reformulation of the theory. Here this procedure is inverted: the geometrical structure of quantum theory is derived from information geometry, a geometrical structure that may be considered more fundamental, and the Hilbert space of the standard formulation of quantum mechanics is constructed using geometrical quantities. This suggests that quantum theory has its roots in information geometry.
Tung, J C; Liang, H C; Lu, T H; Huang, K F; Chen, Y F
2016-10-03
It is theoretically demonstrated that the planar geometric mode with a π/2 mode converter, so called the circularly geometric mode, can be solved from the inhomogeneous Helmholtz equation by considering the pump distribution on the lasing mode. Theoretical analysis clearly reveal that the vortex structures of circularly geometric modes are determined by the minimum order of transverse lasing modes, the total number of transverse lasing modes and the degenerate condition in the cavity. Moreover, we experimentally manifest that the circularly geometric mode can be generated from the selective pumped solid-state laser with an external π/2 mode converter. To explore the vortex structures of the generated geometric modes, the interference patterns are performed by an experimental apparatus consisting of a Mach-Zehnder interferometer. The good agreement between experimental observations and numerical calculations confirms the analysis of vortex structures is reliable.
NEW APPROACH FOR IMAGE REPRESENTATION BASED ON GEOMETRIC STRUCTURAL CONTENTS
Institute of Scientific and Technical Information of China (English)
Jia Xiaomeng; Wang Guoyu
2003-01-01
This paper presents a novel approach for representation of image contents based on edge structural features. Edge detection is carried out for an image in the pre-processing stage.For feature representation, edge pixels are grouped into a set of segments through geometrical partitioning of the whole edge image. Then the invariant feature vector is computed for each edge-pixel segment. Thereby the image is represented with a set of spatially distributed feature vectors, each of which describes the local pattern of edge structures. Matching of two images can be achieved by the correspondence of two sets of feature vectors. Without the difficulty of image segmentation and object extraction due to the complexity of the real world images, the proposed approach provides a simple and flexible description for the image with complex scene, in terms of structural features of the image content. Experiments with real images illustrate the effectiveness of this new method.
Structural applications of metal foams considering material and geometrical uncertainty
Moradi, Mohammadreza
Metal foam is a relatively new and potentially revolutionary material that allows for components to be replaced with elements capable of large energy dissipation, or components to be stiffened with elements which will generate significant supplementary energy dissipation when buckling occurs. Metal foams provide a means to explore reconfiguring steel structures to mitigate cross-section buckling in many cases and dramatically increase energy dissipation in all cases. The microstructure of metal foams consists of solid and void phases. These voids have random shape and size. Therefore, randomness ,which is introduced into metal foams during the manufacturing processes, creating more uncertainty in the behavior of metal foams compared to solid steel. Therefore, studying uncertainty in the performance metrics of structures which have metal foams is more crucial than for conventional structures. Therefore, in this study, structural application of metal foams considering material and geometrical uncertainty is presented. This study applies the Sobol' decomposition of a function of many random variables to different problem in structural mechanics. First, the Sobol' decomposition itself is reviewed and extended to cover the case in which the input random variables have Gaussian distribution. Then two examples are given for a polynomial function of 3 random variables and the collapse load of a two story frame. In the structural example, the Sobol' decomposition is used to decompose the variance of the response, the collapse load, into contributions from the individual input variables. This decomposition reveals the relative importance of the individual member yield stresses in determining the collapse load of the frame. In applying the Sobol' decomposition to this structural problem the following issues are addressed: calculation of the components of the Sobol' decomposition by Monte Carlo simulation; the effect of input distribution on the Sobol' decomposition
Geometric structure of pseudo-plane quadratic flows
Sun, Che
2017-03-01
Quadratic flows have the unique property of uniform strain and are commonly used in turbulence modeling and hydrodynamic analysis. While previous applications focused on two-dimensional homogeneous fluid, this study examines the geometric structure of three-dimensional quadratic flows in stratified fluid by solving a steady-state pseudo-plane flow model. The complete set of exact solutions reveals that steady quadratic flows have an invariant conic type in the non-rotating frame and a non-rotatory vertical structure in the rotating frame. Three baroclinic solutions with vertically non-aligned formulation disprove an earlier conjecture. All elliptic and hyperbolic solutions, except for the inertial ones, exhibit vertical concentricity. The rich geometry of quadratic flows stands in contrast to the depleted geometry of high-degree polynomial flows. A paradox in the steady solutions of shallow-water reduced-gravity models is also explained.
Fabrication of laser induced periodic surface structure for geometrical engineering
Energy Technology Data Exchange (ETDEWEB)
Tsutsumi, Naoto [Department of Macromolecular Science and Engineering, Graduate School of Science and Technology, Kyoto Institute of Technology, Matsugasaki, Sakyo, Kyoto 606-8585 (Japan)], E-mail: tsutsumi@kit.jp; Fujihara, Arata; Nagata, Kazuya [Department of Macromolecular Science and Engineering, Graduate School of Science and Technology, Kyoto Institute of Technology, Matsugasaki, Sakyo, Kyoto 606-8585 (Japan)
2008-12-31
The paper presents the highly ordered geometrical structures of laser induced periodic surface structure (LIPSS) in azobenzene urethane polymer (DR19 polymer) from 4-(N,N-dihydroxyethylamino)-4'-nitroazobenzene (Disperse red 19) with tolylene-2,4-diisocyanate (TDI). One or two regulated striped LIPSS was formed in confined spaces between surface relief gratings (SRG) induced by the s-polarized interfered beams. The pitch of LIPSS was one-half or one-third of SRG pitch. Standing wave with some selected mode between SRG in the surface waveguide is responsible for the formation of the regulated striped LIPSS. The crossed illumination of the interfered beams showed the waffle-like structure for s-polarization beam and the egg crate-like (ECL) structure for p-polarized beam. Photoinduced microscopic molecular ordering was also investigated. The linear polarized beam gave the large optical anisotropy in the polymer and the circularly polarized beam produced the chiral structure. The circular dichroism spectra showed the sharp peak due to the circular Bragg reflection from which the chiral pitch was evaluated.
On the intrinsic geometric structure of extended irreversible thermodynamics
Chen, M
2003-01-01
In this paper we reexamine the geometric structure of extended irreversible thermodynamics in the context of contact geometry. First, we consider the interplay between the contact manifold (M, omega) with thermodynamic state space B sub N as its base, and the cotangent bundle T*B sub N equipped with a nondegenerate 2-form OMEGA = d omega. We then show that the Legendre submanifold L of M and the Lagrangian submanifold of T*B sub N are intimately related to the entropy surface of the thermodynamic system. Second, we further generalize the symmetry transformations considered in our previous work that preserve the laws of thermodynamics as well as the pseudo-Riemannian metric in L. Finally, we consider some examples on coordinate transformations in M that illustrate the transformation between the entropy surface and the energy surface, and the relationship between Legendre involution and the submanifold of (T*B sub N , OMEGA).
Geometric programming prediction of design trends for OMV protective structures
Mog, R. A.; Horn, J. R.
1990-01-01
The global optimization trends of protective honeycomb structural designs for spacecraft subject to hypervelocity meteroid and space debris are presented. This nonlinear problem is first formulated for weight minimization of the orbital maneuvering vehicle (OMV) using a generic monomial predictor. Five problem formulations are considered, each dependent on the selection of independent design variables. Each case is optimized by considering the dual geometric programming problem. The dual variables are solved for in terms of the generic estimated exponents of the monomial predictor. The primal variables are then solved for by conversion. Finally, parametric design trends are developed for ranges of the estimated regression parameters. Results specify nonmonotonic relationships for the optimal first and second sheet mass per unit areas in terms of the estimated exponents.
Invalidity of Geometrical Interpretation of F-Spin Structure of Nuclear Rotations by Otsuka's View
Long, Guilu
1995-06-01
In Otsuka's view of nuclear rotations neutrons and protons are not rotating around a common axis, but rather around separate axis. In this letter, we pointed out that this invalidates the geometrical interpretation of F-spin structure of the neutron-proton interacting boson model, where the angle between the axis of symmetries of neutron ellipsoid and proton ellipsoid is used to determine whether a state is F-spin symmetric or mixed symmetric.
Structure, nonstoichiometry, and geometrical frustration of α -tetragonal boron
Uemura, Naoki; Shirai, Koun; Eckert, Hagen; Kunstmann, Jens
2016-03-01
Recent discoveries of supposedly pure α -tetragonal boron require to revisit its structure. The system is also interesting with respect to a new type of geometrical frustration in elemental crystals, which was found in β -rhombohedral boron. Based on density functional theory calculations, the present study has resolved the structural and thermodynamic characteristics of pure α -tetragonal boron. Different from β -rhombohedral boron, the conditions for stable covalent bonding (a band gap and completely filled valence bands) are almost fulfilled at a composition B52 with two 4 c interstitial sites occupied. This indicates that the ground state of pure α -tetragonal boron is stoichiometric. However, the covalent condition is not perfectly fulfilled because nonbonding in-gap states exist that cannot be eliminated. The half occupation of the 4 c sites yields a macroscopic amount of residual entropy, which is as large as that of β -rhombohedral boron. Therefore α -tetragonal boron can be classified as an elemental crystal with geometrical frustration. Deviations from stoichiometry can occur only at finite temperatures. Thermodynamic considerations show that deviations δ from the stoichiometric composition (B52 +δ) are small and positive. For the reported high-pressure syntheses conditions δ is predicted to be about 0.1 to 0.2. An important difference between pure and C- or N-containing α -tetragonal boron is found in the occupation of interstitial sites: the pure form prefers to occupy the 4 c sites, whereas in C- or N-containing forms, a mixture of 2 a , 8 h , and 8 i sites are occupied. The present article provides relations of site occupation, δ values, and lattice parameters, which enable us to identify pure α -tetragonal boron and distinguish the pure form from other ones.
Polarized neutron scattering on geometrically frustrated magnets with Swedenborgite structure
Energy Technology Data Exchange (ETDEWEB)
Valldor, Martin [II. Physikalisches Institut, Universitaet Koeln (Germany); Sanders, Yvonne; Schweika, Werner [Institut fuer Festkoerperforschung, Forschungszentrum Juelich (Germany)
2009-07-01
Diffuse scattering of polarized neutrons on cobaltate polycrystalline samples with Swedenborgite structure, ABaCo{sub 3}BO{sub 7} (A=Y Ca, and B=Co Fe,Al,Zn) was used to study the change in magnetic order depending on chemical composition. The atomic structure contains alternate stacking of kagome and triangular layers of metal ions, all in tetrahedral oxygen coordination. Geometrical frustration of antiferromagnetically coupled spins should suppress long-range order even at low temperatures despite strong spin-spin coupling in the Swedenborgites. The diffuse magnetic scattering in Y{sub 0.5}Ca{sub 0.5}BaCo{sub 4}O {sub 7} reveals two dimensional (2D) spin correlations on the Kagome sublattices towards the entropically favoured V3*V3 structure and suggests a decoupling of layers on triangular sites. Co-substitution by Al and Zn yields similar diffuse magnetic scattering, however, spin dilution results in even more disordered spin liquid or spin glass states. With B=Fe or Co, differences in the magnetic scattering evolve, indicating the onset of spin correlations perpendicular to the Kagome layers.
Ko, William L.; Fleischer, Van Tran; Lung, Shun-Fat
2017-01-01
For shape predictions of structures under large geometrically nonlinear deformations, Curved Displacement Transfer Functions were formulated based on a curved displacement, traced by a material point from the undeformed position to deformed position. The embedded beam (depth-wise cross section of a structure along a surface strain-sensing line) was discretized into multiple small domains, with domain junctures matching the strain-sensing stations. Thus, the surface strain distribution could be described with a piecewise linear or a piecewise nonlinear function. The discretization approach enabled piecewise integrations of the embedded-beam curvature equations to yield the Curved Displacement Transfer Functions, expressed in terms of embedded beam geometrical parameters and surface strains. By entering the surface strain data into the Displacement Transfer Functions, deflections along each embedded beam can be calculated at multiple points for mapping the overall structural deformed shapes. Finite-element linear and nonlinear analyses of a tapered cantilever tubular beam were performed to generate linear and nonlinear surface strains and the associated deflections to be used for validation. The shape prediction accuracies were then determined by comparing the theoretical deflections with the finiteelement- generated deflections. The results show that the newly developed Curved Displacement Transfer Functions are very accurate for shape predictions of structures under large geometrically nonlinear deformations.
Rahman, T.
2009-01-01
In this thesis, a finite element based perturbation approach is presented for geometrically nonlinear analysis of thin-walled structures. Geometrically nonlinear static and dynamic analyses are essential for this class of structures. Nowadays nonlinear analysis of thin-walled shell structures is oft
Energy Technology Data Exchange (ETDEWEB)
Brendebach, B.
2004-02-01
Sodium metaphosphate glasses doped with transition metal oxides show characteristic colors. X-ray absorption spectroscopy (XAS) investigations provide information whether the coloration stems from different electronic transitions or changes in the geometrical structure of the glasses. Even though the violet color of MnO{sub y}-doped glasses is considered as an evidence for Mn{sup 3+}-ions, Mn K-XAS reveals that the majority of the manganese ions are in the oxidation state +II and have a mixed coordination of four and six oxygen atoms, respectively. The oxygen coordination around the nickel ions in NiO-doped glasses with different metall oxide concentrations is always six. The change of color from citreous to auburn with increasing nickel oxide content is attributed to a systematic change in the bonding characteristic from mainly ionic-like to a small but significant contribution of covalent-like bonding. Analysis of higher coordination shells provides no indication of the formation of metal oxide clusters. (orig.)
A Geometric-Structure Theory for Maximally Random Jammed Packings
Tian, Jianxiang; Xu, Yaopengxiao; Jiao, Yang; Torquato, Salvatore
2015-11-01
Maximally random jammed (MRJ) particle packings can be viewed as prototypical glasses in that they are maximally disordered while simultaneously being mechanically rigid. The prediction of the MRJ packing density ϕMRJ, among other packing properties of frictionless particles, still poses many theoretical challenges, even for congruent spheres or disks. Using the geometric-structure approach, we derive for the first time a highly accurate formula for MRJ densities for a very wide class of two-dimensional frictionless packings, namely, binary convex superdisks, with shapes that continuously interpolate between circles and squares. By incorporating specific attributes of MRJ states and a novel organizing principle, our formula yields predictions of ϕMRJ that are in excellent agreement with corresponding computer-simulation estimates in almost the entire α-x plane with semi-axis ratio α and small-particle relative number concentration x. Importantly, in the monodisperse circle limit, the predicted ϕMRJ = 0.834 agrees very well with the very recently numerically discovered MRJ density of 0.827, which distinguishes it from high-density “random-close packing” polycrystalline states and hence provides a stringent test on the theory. Similarly, for non-circular monodisperse superdisks, we predict MRJ states with densities that are appreciably smaller than is conventionally thought to be achievable by standard packing protocols.
Geometrical and Compositional Structure at Metal-Oxide Interfaces: MgO on Fe(001)
Energy Technology Data Exchange (ETDEWEB)
Meyerheim, H. L.; Popescu, R.; Kirschner, J.; Jedrecy, N.; Sauvage-Simkin, M.; Heinrich, B.; Pinchaux, R.
2001-08-13
The geometric structure of MgO deposited on Fe(001) in ultrahigh vacuum by electron evaporation was determined in detail by using surface x-ray diffraction. In contrast to the common belief that MgO grows in direct contact on the Fe(001) substrate, we find an FeO interface layer between the substrate and the growing MgO structure which has not been considered thus far. This result opens new perspectives for the understanding of the Fe/MgO/Fe(001) interface and the tunneling magnetoresistance effect in general.
Yan, Mu-Lin; Hu, Sen; Huang, Wei; Xiao, Neng-Chao
2011-01-01
The recent OPERA experiment of superluminal neutrinos has deep consequences in cosmology. In cosmology a fundamental constant is the cosmological constant. From observations one can estimate the effective cosmological constant $\\Lambda_{eff}$ which is the sum of the quantum zero point energy $\\Lambda_{dark energy}$ and the geometric cosmological constant $\\Lambda$. The OPERA experiment can be applied to determine the geometric cosmological constant $\\Lambda$. It is the first time to distingui...
Geometric Lattice Structure of Covering-Based Rough Sets through Matroids
Directory of Open Access Journals (Sweden)
Aiping Huang
2012-01-01
relationship among them. First, a geometric lattice structure of covering-based rough sets is established through the transversal matroid induced by a covering. Then its characteristics, such as atoms, modular elements, and modular pairs, are studied. We also construct a one-to-one correspondence between this type of geometric lattices and transversal matroids in the context of covering-based rough sets. Second, we present three sufficient and necessary conditions for two types of covering upper approximation operators to be closure operators of matroids. We also represent two types of matroids through closure axioms and then obtain two geometric lattice structures of covering-based rough sets. Third, we study the relationship among these three geometric lattice structures. Some core concepts such as reducible elements in covering-based rough sets are investigated with geometric lattices. In a word, this work points out an interesting view, namely, geometric lattice, to study covering-based rough sets.
Cosmological parameters from large scale structure - geometric versus shape information
Hamann, Jan; Hannestad, Steen; Lesgourgues, Julien; Rampf, Cornelius; Wong, Yvonne Y. Y.
2010-07-01
The matter power spectrum as derived from large scale structure (LSS) surveys contains two important and distinct pieces of information: an overall smooth shape and the imprint of baryon acoustic oscillations (BAO). We investigate the separate impact of these two types of information on cosmological parameter estimation for current data, and show that for the simplest cosmological models, the broad-band shape information currently contained in the SDSS DR7 halo power spectrum (HPS) is by far superseded by geometric information derived from the baryonic features. An immediate corollary is that contrary to popular beliefs, the upper limit on the neutrino mass mν presently derived from LSS combined with cosmic microwave background (CMB) data does not in fact arise from the possible small-scale power suppression due to neutrino free-streaming, if we limit the model framework to minimal ΛCDM+mν. However, in more complicated models, such as those extended with extra light degrees of freedom and a dark energy equation of state parameter w differing from -1, shape information becomes crucial for the resolution of parameter degeneracies. This conclusion will remain true even when data from the Planck spacecraft are combined with SDSS DR7 data. In the course of our analysis, we update both the BAO likelihood function by including an exact numerical calculation of the time of decoupling, as well as the HPS likelihood, by introducing a new dewiggling procedure that generalises the previous approach to models with an arbitrary sound horizon at decoupling. These changes allow a consistent application of the BAO and HPS data sets to a much wider class of models, including the ones considered in this work. All the cases considered here are compatible with the conservative 95%-bounds ∑mν < 1.16eV, Neff = 4.8±2.0.
Geometric structure and information change in phase transitions
Kim, Eun-jin; Hollerbach, Rainer
2017-06-01
We propose a toy model for a cyclic order-disorder transition and introduce a geometric methodology to understand stochastic processes involved in transitions. Specifically, our model consists of a pair of forward and backward processes (FPs and BPs) for the emergence and disappearance of a structure in a stochastic environment. We calculate time-dependent probability density functions (PDFs) and the information length L , which is the total number of different states that a system undergoes during the transition. Time-dependent PDFs during transient relaxation exhibit strikingly different behavior in FPs and BPs. In particular, FPs driven by instability undergo the broadening of the PDF with a large increase in fluctuations before the transition to the ordered state accompanied by narrowing the PDF width. During this stage, we identify an interesting geodesic solution accompanied by the self-regulation between the growth and nonlinear damping where the time scale τ of information change is constant in time, independent of the strength of the stochastic noise. In comparison, BPs are mainly driven by the macroscopic motion due to the movement of the PDF peak. The total information length L between initial and final states is much larger in BPs than in FPs, increasing linearly with the deviation γ of a control parameter from the critical state in BPs while increasing logarithmically with γ in FPs. L scales as |lnD | and D-1 /2 in FPs and BPs, respectively, where D measures the strength of the stochastic forcing. These differing scalings with γ and D suggest a great utility of L in capturing different underlying processes, specifically, diffusion vs advection in phase transition by geometry. We discuss physical origins of these scalings and comment on implications of our results for bistable systems undergoing repeated order-disorder transitions (e.g., fitness).
Laser forming micro geometric structures on the surface of roller rolling mill
Vasilyev, O. S.; Ruzankina, J. S.
2016-08-01
This paper presents a method of metal surface microstructuring by means of radiation of an impulse fiber laser with a scanning system, used for the displacement of the light beam. The topographic relief being presented was modeled in the graphics editor and then was manufactured on the experimental material. We also created a "parameter matrix", which allows to determine the optimal modes of operation of the laser system for treatment of a specific material. The paper describes three stages of the microstructuring process: profiling, cleaning, and polishing, and the corresponding geometrical parameters of the structures manufactured. A method for decreasing the level of relief roughness (for Ra and Rz) was developed.
A geometric language for representing structure in polyphonic music
DEFF Research Database (Denmark)
Meredith, David
2012-01-01
is represented as a set of multidimensional points, generated by performing transformations on component patterns. The language introduces the concept of a periodic mask, a generalisation of Deutsch and Feroe’s notion of a pitch alphabet, that can be applied to any dimension of a geometric representation......, allowing for both rhythms and pitch collections to be represented parsimoniously in a uniform way....
Directory of Open Access Journals (Sweden)
Christian Obermair
2011-11-01
Full Text Available We study the crossover of quantum point contacts from (i individual-atom contacts to (ii electronic-shell effects and finally to (iii geometric-shell effects in electrochemically deposited silver contacts. The method allows the fabrication of mechanically unstrained structures, which is a requirement for determining the individual atomic configuration by means of a detailed lifetime analysis of their conductance. Within the geometric-shell model, the sequence of conductance maxima is explained quantitatively based on the crystal structure data of silver, and the growth mechanism of the nanowires is discussed.
Yan, Mu-Lin; Huang, Wei; Xiao, Neng-Chao
2011-01-01
The recent OPERA experiment of superluminal neutrinos has deep consequences in cosmology. In cosmology a fundamental constant is the cosmological constant. From observations one can estimate the effective cosmological constant $\\Lambda_{eff}$ which is the sum of the quantum zero point energy $\\Lambda_{dark energy}$ and the geometric cosmological constant $\\Lambda$. The OPERA experiment can be applied to determine the geometric cosmological constant $\\Lambda$. It is the first time to distinguish the contributions of $\\Lambda$ and $\\Lambda_{dark energy}$ from each other by experiment. The determination is based on an explanation of the OPERA experiment in the framework of Special Relativity with de Sitter space-time symmetry.
Moll, Mark; Kavraki, Lydia E
2008-01-01
There is an increasing number of proteins with known structure but unknown function. Determining their function would have a significant impact on understanding diseases and designing new therapeutics. However, experimental protein function determination is expensive and very time-consuming. Computational methods can facilitate function determination by identifying proteins that have high structural and chemical similarity. Our focus is on methods that determine binding site similarity. Although several such methods exist, it still remains a challenging problem to quickly find all functionally-related matches for structural motifs in large data sets with high specificity. In this context, a structural motif is a set of 3D points annotated with physicochemical information that characterize a molecular function. We propose a new method called LabelHash that creates hash tables of n-tuples of residues for a set of targets. Using these hash tables, we can quickly look up partial matches to a motif and expand those matches to complete matches. We show that by applying only very mild geometric constraints we can find statistically significant matches with extremely high specificity in very large data sets and for very general structural motifs. We demonstrate that our method requires a reasonable amount of storage when employing a simple geometric filter and further improves on the specificity of our previous work while maintaining very high sensitivity. Our algorithm is evaluated on 20 homolog classes and a non-redundant version of the Protein Data Bank as our background data set. We use cluster analysis to analyze why certain classes of homologs are more difficult to classify than others. The LabelHash algorithm is implemented on a web server at http://kavrakilab.org/labelhash/.
Energy Technology Data Exchange (ETDEWEB)
Seldin, D.W.; Esser, P.D.; Nichols, A.B.; Ratner, S.J.; Alderson, P.O.
1983-12-01
The utility of a semi-automatic method of measuring left ventricular (LV) volume geometrically from gated blood-pool studies and digital subtraction angiography (DSA) was investigated using computerized edge detection and spatial calibration algorithms. LAO LV volumes determined from gated blood-pool studies were compared to volumes obtained from contrast left ventriculograms in 21 patients and the applicability of this method to DSA was evaluated in 25 additional patients who also had conventional left ventriculography. There was excellent correlation between the two, both for radionuclide studies and for DSA. Computer-based geometric determinations of LV volume appear to be rapid, accurate, and less dependent on subjective operator decisions than previously reported geometric approaches.
Magnetic spin structure of geometrically frustrated Co{sub 2}Cl(OH){sub 3}
Energy Technology Data Exchange (ETDEWEB)
Tokita, Masahiko; Zenmyo, Kazuko, E-mail: tokita@fit.ac.j, E-mail: zenmyo@fit.ac.j [Fukuoka Institute of Technology, Wajirohigashi, Fukuoka 811-0295 (Japan)
2009-03-01
The magnetic structure of a geometrically frustrated system Co{sub 2}Cl(OH){sub 3} is determined by comparing the observed proton NMR spectrum with many magnetic models. The best fit model is obtained as that the magnetic moments of Co{sup 2+} ions in the triangular plane are parallel to the principal axis of local crystal field and those of Co{sup 2+} ions in the kagome lattice plane are randomly disordered in the a-b plane. Furthermore, the Co{sup 2+} ions in the triangular plane have a smaller magnitude of magnetic moment than those in the kagome plane. Our result suggests that the compound Co{sub 2}Cl(OH){sub 3} is different from the 'spin ice' in magnetic structure, although the crystal structure is similar to rare earth pyrochlores.
Chen, Qiang; Liu, Jian; Xiao, Jianyuan; Zhang, Ruili; He, Yang; Wang, Yulei
2016-01-01
An infinite dimensional canonical symplectic structure and structure-preserving geometric algorithms are developed for the photon-matter interactions described by the Schr\\"odinger-Maxwell equations. The algorithms preserve the symplectic structure of the system and the unitary nature of the wavefunctions, and bound the energy error of the simulation for all time-steps. This new numerical capability enables us to carry out first-principle based simulation study of important photon-matter interactions, such at the high harmonic generation and stabilization of ionization, with long-term accuracy and fidelity.
Non Abelian structures and the geometric phase of entangled qudits
Energy Technology Data Exchange (ETDEWEB)
Oxman, L.E., E-mail: oxman@if.uff.br; Khoury, A.Z., E-mail: khoury@if.uff.br
2014-12-15
In this work, we address some important topological and algebraic aspects of two-qudit states evolving under local unitary operations. The projective invariant subspaces and evolutions are connected with the common elements characterizing the su(d) Lie algebra and their representations. In particular, the roots and weights turn out to be natural quantities to parametrize cyclic evolutions and fractional phases. This framework is then used to recast the coset contribution to the geometric phase in a form that generalizes the usual monopole-like formula for a single qubit.
Geometric Structure-Preserving Discretization Schemes for Nonlinear Elasticity
2015-08-13
conditions. 15. SUBJECT TERMS geometric theory for nonlinear elasticity, discrete exterior calculus 16. SECURITY CLASSIFICATION OF: 17. LIMITATION...associated Laplacian. We use the general theory for approximation of Hilbert complexes and the finite element exterior calculus and introduce some stable mixed...Ωk(B)→ Ωk+1(B) be the standard exterior derivative given by (dβ)I0⋯Ik = k ∑ i=0 (−1)iβI0⋯Îi⋯Ik, Ii , where the hat over an index implies the
The Geometrical Structure of the Tolman VII solution
Raghoonundun, Ambrish M
2016-01-01
The Tolman~VII solution, an exact analytic solution to the spherically symmetric, static Einstein equations with a perfect fluid source, has many characteristics that make it interesting for modelling high density physical astronomical objects. Here we supplement those characteristics with the geometrical tensors that this solution possess, and find that the Weyl, Riemann, and Ricci tensor components show unexpected mathematical behaviour that change depending on physically motivated parameters, even though the mass of the modelled objects is fixed. We show these features firstly through tensor components, and then through the scalars in the null tetrad formalism of Newmann and Penrose. The salient conclusion of this analysis is the intimate relationship between the Tolman~VII solution and the constant density Schwarzschild interior solution: the former being a straight forward generalization of the latter while eschewing the unphysical constant density.
Geometric structure of the generic static traversable wormhole throat
Hochberg, D; Hochberg, David; Visser, Matt
1997-01-01
Traversable wormholes have traditionally been viewed as intrinsically topological entities in some multiply connected spacetime. Here, we show that topology is too limited a tool to accurately characterize a generic traversable wormhole: in general one needs geometric information to detect the presence of a wormhole, or more precisely to locate the wormhole throat. For an arbitrary static spacetime we shall define the wormhole throat in terms of a 2--dimensional constant-time hypersurface of minimal area. (Zero trace for the extrinsic curvature plus a ``flare--out'' condition.) This enables us to severely constrain the geometry of spacetime at the wormhole throat and to derive generalized theorems regarding violations of the energy conditions---theorems that do not involve geodesic averaging but nevertheless apply to situations much more general than the spherically symmetric Morris--Thorne traversable wormhole. [For example: the null energy condition (NEC), when suitably weighted and integrated over the worm...
Goldblum, A.; Rein, R.
1987-01-01
Analysis of C-alpha atom positions from cysteines involved in disulphide bridges in protein crystals shows that their geometric characteristics are unique with respect to other Cys-Cys, non-bridging pairs. They may be used for predicting disulphide connections in incompletely determined protein structures, such as low resolution crystallography or theoretical folding experiments. The basic unit for analysis and prediction is the 3 x 3 distance matrix for Cx positions of residues (i - 1), Cys(i), (i +1) with (j - 1), Cys(j), (j + 1). In each of its columns, row and diagonal vector--outer distances are larger than the central distance. This analysis is compared with some analytical models.
Hidden symmetries and Lie algebra structures from geometric and supergravity Killing spinors
Açık, Özgür; Ertem, Ümit
2016-08-01
We consider geometric and supergravity Killing spinors and the spinor bilinears constructed out of them. The spinor bilinears of geometric Killing spinors correspond to the antisymmetric generalizations of Killing vector fields which are called Killing-Yano forms. They constitute a Lie superalgebra structure in constant curvature spacetimes. We show that the Dirac currents of geometric Killing spinors satisfy a Lie algebra structure up to a condition on 2-form spinor bilinears. We propose that the spinor bilinears of supergravity Killing spinors give way to different generalizations of Killing vector fields to higher degree forms. It is also shown that those supergravity Killing forms constitute a Lie algebra structure in six- and ten-dimensional cases. For five- and eleven-dimensional cases, the Lie algebra structure depends on an extra condition on supergravity Killing forms.
What determines family structure?
Blau, David M.; van der Klaauw, Wilbert
2010-01-01
We estimate the effects of policy and labor market variables on the fertility, union formation and dissolution, type of union (cohabiting versus married), and partner choices of the NLSY79 cohort of women. These demographic behaviors interact to determine the family structure experienced by the children of these women: living with the biological mother and the married or cohabiting biological father, a married or cohabiting step father, or no man. We find that the average wage rates available...
Geometric and Electronic Structure of Closed Graphene Edges
Energy Technology Data Exchange (ETDEWEB)
Lopez-Benzanilla, Alejandro [Oak Ridge National Laboratory (ORNL); Campos-Delgado, Jessica [IPICyT; Sumpter, Bobby G [ORNL; Baptista, Daniel [National Institute of Metrology, Duque de Caxias, Brazil; Hayashi, Takuya [Institute of Carbon Science and Technology, Shinshu Unversity; Kim, Y A [Shinshu University; Muramatsu, H [Shinshu University; Endo, M [Shinshu University; Achete, Carlos [National Institute of Metrology, Duque de Caxias, Brazil; Terrones, M. [Universidad Carlos III, Madrid, Spain; Meunier, Vincent [ORNL
2012-01-01
We report theoretical and experimental results on single and multiple looped graphene sheets. Experimental images of stable closed-edge structures in few-layer graphene samples obtained by high-resolution transmission electron microscopy (HRTEM) are compared with first- principles density functional theory calculations. We demonstrate that the electronic structure of a graphene nanoribbon is not significantly perturbed upon closing. By contrast, a significant modulation of the electronic structure is observed for closed-edge graphene structures deposited on a planar graphene substrate. This effect is due to an enhanced reactivity of the looped (coalesced) edges observed experimentally. The coexistence of different degrees of curvature in the graphene sheet induced by folding indicates that these materials could be used for surface chemistry engineering.
DEFF Research Database (Denmark)
Lindgaard, Esben; Lund, Erik
2012-01-01
This paper presents a novel FEM-based approach for fiber angle optimal design of laminated composite structures exhibiting complicated nonlinear buckling behavior, thus enabling design of lighter and more cost-effective structures. The approach accounts for the geometrically nonlinear behavior...
Topological and geometric measurements of force chain structure
Giusti, Chad; Owens, Eli T; Daniels, Karen E; Bassett, Danielle S
2016-01-01
Developing quantitative methods for characterizing structural properties of force chains in densely packed granular media is an important step toward understanding or predicting large-scale physical properties of a packing. A promising framework in which to develop such methods is network science, which can be used to translate particle locations and force contacts to a graph in which particles are represented by nodes and forces between particles are represented by weighted edges. Applying network-based community-detection techniques to extract force chains opens the door to developing statistics of force chain structure, with the goal of identifying shape differences across packings, and providing a foundation on which to build predictions of bulk material properties from mesoscale network features. Here, we discuss a trio of related but fundamentally distinct measurements of mesoscale structure of force chains in arbitrary 2D packings, including a novel statistic derived using tools from algebraic topology...
Relation between the geometrical and the electronic structures of buckyonions
Institute of Scientific and Technical Information of China (English)
王志坚; 李文铸; 曹志良; 韩汝珊
1995-01-01
An original scheme to represent all icosahedral fullerenes is set up. On the basis of realistic tight-binding approximate calculations, It is predicted that all icosahedral fullerenes can be classified into two classes: "metallic" balls and moderate gap "semiconductor" balls. There exists a very simple relation between these dasses and their structures specified by our representative scheme.
Pixel-wise absolute phase unwrapping using geometric constraints of structured light system.
An, Yatong; Hyun, Jae-Sang; Zhang, Song
2016-08-08
This paper presents a method to unwrap phase pixel by pixel by solely using geometric constraints of the structured light system without requiring additional image acquisition or another camera. Specifically, an artificial absolute phase map, Φmin, at a given virtual depth plane z = zmin, is created from geometric constraints of the calibrated structured light system; the wrapped phase is pixel-by-pixel unwrapped by referring to Φmin. Since Φmin is defined in the projector space, the unwrapped phase obtained from this method is absolute for each pixel. Experimental results demonstrate the success of this proposed novel absolute phase unwrapping method.
Geometric Structures of Stable Time-Variant State Feedback Systems
Institute of Scientific and Technical Information of China (English)
ZHONG Feng-wei; SUN Hua-fei; ZHANG Zhen-ning
2007-01-01
A new technique for considering the stabilizing time-variant state feedback gains is proposed from the viewpoint of information geometry. First, parametrization of the set of all stabilizing time-variant state feedback gains is given. Moreover, a diffeomorphic structure between the set of stabilizing time-variant state feedback gains and the Cartesian product of positive definite matrix and skew symmetric matrix satisfying certain algebraic conditions is constructed. Furth ermore, an immersion and some results about the eigenvalue locations of stable state feedback systems are derived.
New geometric data structures for collision detection and haptics
Weller, René
2013-01-01
Starting with novel algorithms for optimally updating bounding volume hierarchies of objects undergoing arbitrary deformations, the author presents a new data structure that allows, for the first time, the computation of the penetration volume. The penetration volume is related to the water displacement of the overlapping region, and thus corresponds to a physically motivated and continuous force. The practicability of the approaches used is shown by realizing new applications in the field of robotics and haptics, including a user study that evaluates the influence of the degrees of freedom in
Topology Synthesis of Structures Using Parameter Relaxation and Geometric Refinement
Hull, P. V.; Tinker, M. L.
2007-01-01
Typically, structural topology optimization problems undergo relaxation of certain design parameters to allow the existence of intermediate variable optimum topologies. Relaxation permits the use of a variety of gradient-based search techniques and has been shown to guarantee the existence of optimal solutions and eliminate mesh dependencies. This Technical Publication (TP) will demonstrate the application of relaxation to a control point discretization of the design workspace for the structural topology optimization process. The control point parameterization with subdivision has been offered as an alternative to the traditional method of discretized finite element design domain. The principle of relaxation demonstrates the increased utility of the control point parameterization. One of the significant results of the relaxation process offered in this TP is that direct manufacturability of the optimized design will be maintained without the need for designer intervention or translation. In addition, it will be shown that relaxation of certain parameters may extend the range of problems that can be addressed; e.g., in permitting limited out-of-plane motion to be included in a path generation problem.
Geometrical Models of the Phase Space Structures Governing Reaction Dynamics
Waalkens, Holger
2009-01-01
Hamiltonian dynamical systems possessing equilibria of ${saddle} \\times {centre} \\times...\\times {centre}$ stability type display \\emph{reaction-type dynamics} for energies close to the energy of such equilibria; entrance and exit from certain regions of the phase space is only possible via narrow \\emph{bottlenecks} created by the influence of the equilibrium points. In this paper we provide a thorough pedagogical description of the phase space structures that are responsible for controlling transport in these problems. Of central importance is the existence of a \\emph{Normally Hyperbolic Invariant Manifold (NHIM)}, whose \\emph{stable and unstable manifolds} have sufficient dimensionality to act as separatrices, partitioning energy surfaces into regions of qualitatively distinct behavior. This NHIM forms the natural (dynamical) equator of a (spherical) \\emph{dividing surface} which locally divides an energy surface into two components (`reactants' and `products'), one on either side of the bottleneck. This di...
Sound absorption by subwavelength membrane structures: A geometric perspective
Yang, Min; Li, Yong; Meng, Chong; Fu, Caixing; Mei, Jun; Yang, Zhiyu; Sheng, Ping
2015-12-01
Decorated membranes comprising a thin layer of elastic film with small rigid platelets fixed on top have been found to be efficient absorbers of low-frequency sound. In this work we consider the problem of sound absorption from a perspective aimed at deriving upper bounds under different scenarios, i.e., whether the sound is incident from one side only or from both sides, and whether there is a reflecting surface on the back side of the membrane. By considering the negligible thickness of the membrane, usually on the order of a fraction of one millimeter, we derive a relation showing that the sum of the incoming sound waves' (complex) pressure amplitudes, averaged over the area of the membrane, must be equal to that of the outgoing waves. By using this relation, and without going to any details of the wave solutions, it is shown that the maximum absorption achievable from one-sided incidence is 50%, while the maximum absorption with a back-reflecting surface can reach 100%. The latter was attained by the hybridized resonances. All the results are shown to be in excellent agreement with the experiments. This generalized perspective, when used together with the Green function's formalism, can be useful in gaining insights into the constraints on what are achievable in scatterings and absorption by thin film structures and delineating them.
Crystal structure under pressure of geometrically frustrated pyrochlores
Energy Technology Data Exchange (ETDEWEB)
Apetrei, A [Laboratoire Leon Brillouin, CEA-CNRS, CE-Saclay, 91191 Gif-sur-Yvette (France); Mirebeau, I [Laboratoire Leon Brillouin, CEA-CNRS, CE-Saclay, 91191 Gif-sur-Yvette (France); Goncharenko, I [Laboratoire Leon Brillouin, CEA-CNRS, CE-Saclay, 91191 Gif-sur-Yvette (France); Crichton, W A [European Synchrotron Radiation Facility, BP 220, 38043 Grenoble (France)
2007-09-19
We have studied by x-ray synchrotron diffraction under high pressure five pyrochlore compounds: Tb{sub 2}Ti{sub 2}O{sub 7} (up to 42 GPa), Tb{sub 2}Sn{sub 2}O{sub 7} and Tb{sub 2}Mo{sub 2}O{sub 7} (up to 35 GPa), Gd{sub 2}Mo{sub 2}O{sub 7} and (Tb{sub 0.8}La{sub 0.2}){sub 2}Mo{sub 2}O{sub 7} (up to 10 GPa). At ambient pressure all compounds crystallize in the cubic Fd3-barm symmetry group. This structure is stable for all compounds in the investigated pressure range. All three compounds having Mo as transition metal are described by the same equation of state, with the same bulk modulus B{sub 0} = 149. The bulk modulus is smaller in the Mo pyrochlores than in the Ti and Sn ones, in contrast with a priori expectations.
Geometric and electronic structure contributions to function in non-heme iron enzymes.
Solomon, Edward I; Light, Kenneth M; Liu, Lei V; Srnec, Martin; Wong, Shaun D
2013-11-19
Mononuclear non-heme Fe (NHFe) enzymes play key roles in DNA repair, the biosynthesis of antibiotics, the response to hypoxia, cancer therapy, and many other biological processes. These enzymes catalyze a diverse range of oxidation reactions, including hydroxylation, halogenation, ring closure, desaturation, and electrophilic aromatic substitution (EAS). Most of these enzymes use an Fe(II) site to activate dioxygen, but traditional spectroscopic methods have not allowed researchers to insightfully probe these ferrous active sites. We have developed a methodology that provides detailed geometric and electronic structure insights into these NHFe(II) active sites. Using these data, we have defined a general mechanistic strategy that many of these enzymes use: they control O2 activation (and limit autoxidation and self-hydroxylation) by allowing Fe(II) coordination unsaturation only in the presence of cosubstrates. Depending on the type of enzyme, O2 activation either involves a 2e(-) reduced Fe(III)-OOH intermediate or a 4e(-) reduced Fe(IV)═O intermediate. Nuclear resonance vibrational spectroscopy (NRVS) has provided the geometric structure of these intermediates, and magnetic circular dichroism (MCD) has defined the frontier molecular orbitals (FMOs), the electronic structure that controls reactivity. This Account emphasizes that experimental spectroscopy is critical in evaluating the results of electronic structure calculations. Therefore these data are a key mechanistic bridge between structure and reactivity. For the Fe(III)-OOH intermediates, the anticancer drug activated bleomycin (BLM) acts as the non-heme Fe analog of compound 0 in heme (e.g., P450) chemistry. However BLM shows different reactivity: the low-spin (LS) Fe(III)-OOH can directly abstract a H atom from DNA. The LS and high-spin (HS) Fe(III)-OOHs have fundamentally different transition states. The LS transition state goes through a hydroxyl radical, but the HS transition state is activated for
DEFF Research Database (Denmark)
Yoon, Gil Ho; Joung, Young Soo; Kim, Yoon Young
2005-01-01
The topology design optimization of “three-dimensional geometrically-nonlinear” continuum structures is still a difficult problem not only because of its problem size but also the occurrence of unstable continuum finite elements during the design optimization. To overcome this difficulty...
Geometric Light Confinement in a-Si Thin Film Solar Cells on Micro-Structured Substrates
Jong, de M.M.; Rath, J.K.; Schropp, R.E.I.; Sonneveld, P.J.; Swinkels, G.L.A.M.; Holterman, H.J.; Baggerman, J.; Rijn, van C.J.M.
2011-01-01
In this work we propose and study a light trapping scheme for thin film silicon solar cells that is based on geometrical light trapping (instead of textures optimized for light scattering), using periodically arranged pyramidal structures with dimensions larger than the effective wavelength of
Zeng, Y.; Schaepman, M.E.; Wu, B.; Clevers, J.G.P.W.; Bregt, A.K.
2009-01-01
The physical-based geometric-optical Li-Strahler model can be inverted to retrieve forest canopy structural variables. One of the main input variables of the inverted model is the fractional component of sunlit background (K g). K g is calculated by using pure reflectance spectra (endmembers) of the
Geometric Light Confinement in a-Si Thin Film Solar Cells on Micro-Structured Substrates
Jong, de M.M.; Rath, J.K.; Schropp, R.E.I.; Sonneveld, P.J.; Swinkels, G.L.A.M.; Holterman, H.J.; Baggerman, J.; Rijn, van C.J.M.
2011-01-01
In this work we propose and study a light trapping scheme for thin film silicon solar cells that is based on geometrical light trapping (instead of textures optimized for light scattering), using periodically arranged pyramidal structures with dimensions larger than the effective wavelength of light
Lau, Jonathan C; Khan, Ali R; Zeng, Tony Y; MacDougall, Keith W; Parrent, Andrew G; Peters, Terry M
2017-01-06
Ultra-high field magnetic resonance imaging (MRI) provides superior visualization of brain structures compared to lower fields, but images may be prone to severe geometric inhomogeneity. We propose to quantify local geometric distortion at ultra-high fields in in vivo datasets of human subjects scanned at both ultra-high field and lower fields. By using the displacement field derived from nonlinear image registration between images of the same subject, focal areas of spatial uncertainty are quantified. Through group and subject-specific analysis, we were able to identify regions systematically affected by geometric distortion at air-tissue interfaces prone to magnetic susceptibility, where the gradient coil non-linearity occurs in the occipital and suboccipital regions, as well as with distance from image isocenter. The derived displacement maps, quantified in millimeters, can be used to prospectively evaluate subject-specific local spatial uncertainty that should be taken into account in neuroimaging studies, and also for clinical applications like stereotactic neurosurgery where accuracy is critical. Validation with manual fiducial displacement demonstrated excellent correlation and agreement. Our results point to the need for site-specific calibration of geometric inhomogeneity. Our methodology provides a framework to permit prospective evaluation of the effect of MRI sequences, distortion correction techniques, and scanner hardware/software upgrades on geometric distortion. Copyright © 2017 Elsevier Inc. All rights reserved.
Wu, Man-Li C.
1987-08-01
Cloud ice water content and cloud geometrical thickness have been determined using a combination of near-infrared, thermal infrared and thermal microwave radiometric measurements. The radiometric measurements are from a Multispectral Cloud Radiometer, which has seven channels ranging from visible to thermal infrared, and an Advanced Microwave Moisture Sounder, which has four channels ranging from 90 to 183 GHz. Studies indicate that the microwave brightness temperatures depend not only on the amount of ice water content but also on the vertical distribution of ice water content. Studies also show that the low brightness temperature at 92 GHz for large ice water content is due to cloud reflection which reflects most of the irradiance incident at the cloud base downward. Therefore the 92 GHz channel detects a low brightness temperature at the cloud top.
Ohshimo, Keijiro; Norimasa, Naoya; Moriyama, Ryoichi; Misaizu, Fuminori
2016-05-01
Geometrical structures of titanium oxide cluster cations and anions have been investigated by ion mobility mass spectrometry and quantum chemical calculations based on density functional theory. Stable cluster compositions with respect to collision induced dissociation were also determined by changing ion injection energy to an ion drift cell for mobility measurements. The TinO2n-1+ cations and TinO2n- anions were predominantly observed at high injection energies, in addition to TinO2n+ for cations and TinO2n+1- for anions. Collision cross sections of TinO2n+ and TinO2n+1- for n = 1-7, determined by ion mobility mass spectrometry, were compared with those obtained theoretically as orientation-averaged cross sections for the optimized structures by quantum chemical calculations. All of the geometrical structures thus assigned have three-dimensional structures, which are in marked contrast with other oxides of late transition metals. One-oxygen atom dissociation processes from TinO2n+ and TinO2n+1- by collisions were also explained by analysis of spin density distributions.
Material and Geometric Nonlinear Analysis of Functionally Graded Plate-Shell Type Structures
Moita, J. S.; Araújo, A. L.; Mota Soares, C. M.; Mota Soares, C. A.; Herskovits, J.
2016-08-01
A nonlinear formulation for general Functionally Graded Material plate-shell type structures is presented. The formulation accounts for geometric and material nonlinear behaviour of these structures. Using the Newton-Raphson incremental-iterative method, the incremental equilibrium path is obtained, and in case of snap-through occurrence the automatic arc-length method is used. This simple and fast element model is a non-conforming triangular flat plate/shell element with 24 degrees of freedom for the generalized displacements. It is benchmarked in the solution of some illustrative plate- shell examples and the results are presented and discussed with numerical alternative models. Benchmark tests with material and geometrically nonlinear behaviour are also proposed.
The group theory for solving electromagnetic scattering problems with geometric symmetric structure
Institute of Scientific and Technical Information of China (English)
朱峰; 杨海川; 任朗
1997-01-01
It is a very important issue to reduce computer storage and calculation time for matrix in solving scattering field by making use of geometric and physical symmetric features of a scattering body. A general definition for the symmetric and anti-symmetric structure is given by applying the group theory in mathematics and a general method for treating the electromagnetic scattering problems with symmetry is proposed. An example for applying the theory mentioned above is also given.
GEOMETRICALLY NONLINEAR FE FORMULATIONS FOR THE MACRO-ELEMENT UNIPLET OF FOLDABLE STRUCTURES
Institute of Scientific and Technical Information of China (English)
陈务军; 付功义; 何艳丽; 董石麟
2002-01-01
Geometrically nonlinear stiffness matrix due to large displacement-small strain was firstly formulated ex-plicitly for the basic components of pantographic foldable structures,namely, the uniplet, derived from a three-node beam element. The formulation of the uniplet stiffness matrix is based on the precise nonlinear finite elementtheory and the displacement-harmonized and internal force constraints are applied directly to the deformationmodes of the three-node beam element. The formulations were derived in general form, and can be simplified forparticular foldable structures, such as flat, cylindrical and spherical structures. Finally, two examples were pre-sented to illustrate the applications of the stiffness matrix evolved.
A probabilistic approach to randomness in geometric configuration of scalable origami structures
Liu, Ke; Paulino, Glaucio; Gardoni, Paolo
2015-03-01
Origami, an ancient paper folding art, has inspired many solutions to modern engineering challenges. The demand for actual engineering applications motivates further investigation in this field. Although rooted from the historic art form, many applications of origami are based on newly designed origami patterns to match the specific requirenments of an engineering problem. The application of origami to structural design problems ranges from micro-structure of materials to large scale deployable shells. For instance, some origami-inspired designs have unique properties such as negative Poisson ratio and flat foldability. However, origami structures are typically constrained by strict mathematical geometric relationships, which in reality, can be easily violated, due to, for example, random imperfections introduced during manufacturing, or non-uniform deformations under working conditions (e.g. due to non-uniform thermal effects). Therefore, the effects of uncertainties in origami-like structures need to be studied in further detail in order to provide a practical guide for scalable origami-inspired engineering designs. Through reliability and probabilistic analysis, we investigate the effect of randomness in origami structures on their mechanical properties. Dislocations of vertices of an origami structure have different impacts on different mechanical properties, and different origami designs could have different sensitivities to imperfections. Thus we aim to provide a preliminary understanding of the structural behavior of some common scalable origami structures subject to randomness in their geometric configurations in order to help transition the technology toward practical applications of origami engineering.
Geometric identification and damage detection of structural elements by terrestrial laser scanner
Hou, Tsung-Chin; Liu, Yu-Wei; Su, Yu-Min
2016-04-01
In recent years, three-dimensional (3D) terrestrial laser scanning technologies with higher precision and higher capability are developing rapidly. The growing maturity of laser scanning has gradually approached the required precision as those have been provided by traditional structural monitoring technologies. Together with widely available fast computation for massive point cloud data processing, 3D laser scanning can serve as an efficient structural monitoring alternative for civil engineering communities. Currently most research efforts have focused on integrating/calculating the measured multi-station point cloud data, as well as modeling/establishing the 3D meshes of the scanned objects. Very little attention has been spent on extracting the information related to health conditions and mechanical states of structures. In this study, an automated numerical approach that integrates various existing algorithms for geometric identification and damage detection of structural elements were established. Specifically, adaptive meshes were employed for classifying the point cloud data of the structural elements, and detecting the associated damages from the calculated eigenvalues in each area of the structural element. Furthermore, kd-tree was used to enhance the searching efficiency of plane fitting which were later used for identifying the boundaries of structural elements. The results of geometric identification were compared with M3C2 algorithm provided by CloudCompare, as well as validated by LVDT measurements of full-scale reinforced concrete beams tested in laboratory. It shows that 3D laser scanning, through the established processing approaches of the point cloud data, can offer a rapid, nondestructive, remote, and accurate solution for geometric identification and damage detection of structural elements.
Andrejasic, Miha; Praaenikar, Jure; Turk, Dusan
2008-11-01
The number and variety of macromolecular structures in complex with ;hetero' ligands is growing. The need for rapid delivery of correct geometric parameters for their refinement, which is often crucial for understanding the biological relevance of the structure, is growing correspondingly. The current standard for describing protein structures is the Engh-Huber parameter set. It is an expert data set resulting from selection and analysis of the crystal structures gathered in the Cambridge Structural Database (CSD). Clearly, such a manual approach cannot be applied to the vast and ever-growing number of chemical compounds. Therefore, a database, named PURY, of geometric parameters of chemical compounds has been developed, together with a server that accesses it. PURY is a compilation of the whole CSD. It contains lists of atom classes and bonds connecting them, as well as angle, chirality, planarity and conformation parameters. The current compilation is based on CSD 5.28 and contains 1978 atom classes and 32,702 bonding, 237,068 angle, 201,860 dihedral and 64,193 improper geometric restraints. Analysis has confirmed that the restraints from the PURY database are suitable for use in macromolecular crystal structure refinement and should be of value to the crystallographic community. The database can be accessed through the web server http://pury.ijs.si/, which creates topology and parameter files from deposited coordinates in suitable forms for the refinement programs MAIN, CNS and REFMAC. In the near future, the server will move to the CSD website http://pury.ccdc.cam.ac.uk/.
Effect of Temperature Change on Geometric Structure of Isolated Mixing Regions in Stirred Vessel
Directory of Open Access Journals (Sweden)
Nor Hanizah Shahirudin
2012-01-01
Full Text Available The present work experimentally investigated the effect of temperature change on the geometric structure of isolated mixing regions (IMRs in a stirred vessel by the decolorization of fluorescent green dye by acid-base neutralization. A four-bladed Rushton turbine was installed in an unbaffled stirred vessel filled with glycerin as a working fluid. The temperature of working fluid was changed in a stepwise manner from 30°C to a certain fixed value by changing the temperature of the water jacket that the vessel was equipped with. The step temperature change can dramatically reduce the elimination time of IMRs, as compared with a steady temperature operation. During the transient process from an initial state to disappearance of IMR, the IMR showed interesting three-dimensional geometrical changes, that are, simple torus with single filament, simple torus without filaments, a combination of crescent shape and circular tori, and doubly entangled torus.
Scaling of geometric phase versus band structure in cluster-Ising models
Nie, Wei; Mei, Feng; Amico, Luigi; Kwek, Leong Chuan
2017-08-01
We study the phase diagram of a class of models in which a generalized cluster interaction can be quenched by an Ising exchange interaction and external magnetic field. The various phases are studied through winding numbers. They may be ordinary phases with local order parameters or exotic ones, known as symmetry protected topologically ordered phases. Quantum phase transitions with dynamical critical exponents z =1 or z =2 are found. In particular, the criticality is analyzed through finite-size scaling of the geometric phase accumulated when the spins of the lattice perform an adiabatic precession. With this study, we quantify the scaling behavior of the geometric phase in relation to the topology and low-energy properties of the band structure of the system.
Coifman, R R; Lafon, S; Lee, A B; Maggioni, M; Nadler, B; Warner, F; Zucker, S W
2005-05-24
We provide a framework for structural multiscale geometric organization of graphs and subsets of R(n). We use diffusion semigroups to generate multiscale geometries in order to organize and represent complex structures. We show that appropriately selected eigenfunctions or scaling functions of Markov matrices, which describe local transitions, lead to macroscopic descriptions at different scales. The process of iterating or diffusing the Markov matrix is seen as a generalization of some aspects of the Newtonian paradigm, in which local infinitesimal transitions of a system lead to global macroscopic descriptions by integration. We provide a unified view of ideas from data analysis, machine learning, and numerical analysis.
Marchetti, Barbara; Karsili, Tolga N. V.; Cipriani, Maicol; Hansen, Christopher S.; Ashfold, Michael N. R.
2017-07-01
The near ultraviolet spectroscopy and photodissociation dynamics of two families of asymmetrically substituted thiophenols (2- and 3-YPhSH, with Y = F and Me) have been investigated experimentally (by H (Rydberg) atom photofragment translational spectroscopy) and by ab initio electronic structure calculations. Photoexcitation in all cases populates the 11ππ* and/or 11πσ* excited states and results in S-H bond fission. Analyses of the experimentally obtained total kinetic energy release (TKER) spectra yield the respective parent S-H bond strengths, estimates of ΔE(A ˜ -X ˜ ), the energy splitting between the ground (X ˜ ) and first excited (A ˜ ) states of the resulting 2-(3-)YPhS radicals, and reveal a clear propensity for excitation of the C-S in-plane bending vibration in the radical products. The companion theory highlights roles for both geometric (e.g., steric effects and intramolecular H-bonding) and electronic (i.e., π (resonance) and σ (inductive)) effects in determining the respective parent minimum energy geometries, and the observed substituent and position-dependent trends in S-H bond strength and ΔE(A ˜ -X ˜ ). 2-FPhSH shows some clear spectroscopic and photophysical differences. Intramolecular H-bonding ensures that most 2-FPhSH molecules exist as the syn rotamer, for which the electronic structure calculations return a substantial barrier to tunnelling from the photoexcited 11ππ* state to the 11πσ* continuum. The 11ππ* ← S0 excitation spectrum of syn-2-FPhSH thus exhibits resolved vibronic structure, enabling photolysis studies with a greater parent state selectivity. Structure apparent in the TKER spectrum of the H + 2-FPhS products formed when exciting at the 11ππ* ← S0 origin is interpreted by assuming unintended photoexcitation of an overlapping resonance associated with syn-2-FPhSH(v33 = 1) molecules. The present data offer tantalising hints that such out-of-plane motion influences non-adiabatic coupling in the vicinity
Effect of varying geometrical parameters of trapezoidal corrugated-core sandwich structure
Directory of Open Access Journals (Sweden)
Zaid N.Z.M.
2017-01-01
Full Text Available Sandwich structure is an attractive alternative that increasingly used in the transportation and aerospace industry. Corrugated-core with trapezoidal shape allows enhancing the damage resistance to the sandwich structure, but on the other hand, it changes the structural response of the sandwich structure. The aim of this paper is to study the effect of varying geometrical parameters of trapezoidal corrugated-core sandwich structure under compression loading. The corrugated-core specimen was fabricated using press technique, following the shape of trapezoidal shape. Two different materials were used in the study, glass fibre reinforced plastic (GFRP and carbon fibre reinforced plastic (CFRP. The result shows that the mechanical properties of the core in compression loading are sensitive to the variation of a number of unit cells and the core thickness.
Dönni, A.; Ehlers, G.; Maletta, H.; Fischer, P.; Kitazawa, H.; Zolliker, M.
1996-12-01
The heavy-fermion compound CePdAl with ZrNiAl-type crystal structure (hexagonal space group 0953-8984/8/50/043/img8) was investigated by powder neutron diffraction. The triangular coordination symmetry of magnetic Ce atoms on site 3f gives rise to geometrical frustration. CePdAl orders below 0953-8984/8/50/043/img9 with an incommensurate antiferromagnetic propagation vector 0953-8984/8/50/043/img10, and a longitudinal sine-wave (LSW) modulated spin arrangement. Magnetically ordered moments at Ce(1) and Ce(3) coexist with frustrated disordered moments at Ce(2). The experimentally determined magnetic structure is in agreement with group theoretical symmetry analysis considerations, calculated by the program MODY, which confirm that for Ce(2) an ordered magnetic moment parallel to the magnetically easy c-axis is forbidden by symmetry. Further low-temperature experiments give evidence for a second magnetic phase transition in CePdAl between 0.6 and 1.3 K. Magnetic structures of CePdAl are compared with those of the isostructural compound TbNiAl, where a non-zero ordered magnetic moment for the geometrically frustrated Tb(2) atoms is allowed by symmetry.
Determination of geometrical factors in Layerwise Laser Melting using optical process monitoring
Craeghs, Tom; Clijsters, Stijn; Yasa, Evren; Bechmann, Florian; Berumen, Sebastian; Kruth, Jean-Pierre
2011-12-01
Layerwise Laser Melting (LLM) is a layerwise production technique enabling the production of complex metallic parts. In the process a thin layer of powder is first deposited on a base plate. With the energy of a scanning laser beam this layer is melted at selected places, according to a predefined scanning pattern. After scanning, a new layer of powder is deposited on top of the previous layer and selectively melted. This sequence of depositing and scanning is repeated until the complete part is built. The local geometry surrounding the melt pool has a large influence on the processing behavior. For process control issues, this influence must be known and quantified, in order to determine a priori optimal processing conditions and to interpret measured melt pool radiation. In order to study the melt pool behavior, optical process monitoring of LLM has been applied using a high speed near-infrared CMOS camera and a large area silicon photodiode sensor. Data processing rates up to 10 kHz and real-time process monitoring are achieved using image and signal processing on a Field Programmable Gate Array (FPGA). Several case studies will be presented showing that the geometric influencing factors can be studied and quantified by analyzing the melt pool sensor output.
Kowalska, Joanna; DeBeer, Serena
2015-06-01
X-ray absorption (XAS) and X-ray emission spectroscopy (XES) provide element specific probes of the geometric and electronic structures of metalloprotein active sites. As such, these methods have played an integral role in nitrogenase research beginning with the first EXAFS studies on nitrogenase in the late 1970s. Herein, we briefly explain the information that can be extracted from XAS and XES. We then highlight the recent applications of these methods in nitrogenase research. The influence of X-ray spectroscopy on our current understanding of the atomic structure and electronic structure of iron molybdenum cofactor (FeMoco) is emphasized. Contributions of X-ray spectroscopy to understanding substrate interactions and cluster biosynthesis are also discussed. This article is part of a Special Issue entitled: Fe/S proteins: Analysis, structure, function, biogenesis and diseases.
Annicchiarico, W
2001-01-01
Structural optimization is an engineering field which deal with the improvement of existing solutions or even more find new solutions that are better than the previous ones under some selected criterion. Shape optimization is a research area in this field and it is involved in developing new methodologies to find better structural design based on the shape as resistant element, as for example solutions with the less stress concentration zones and made with the minimum amount of material. The goal of this doctoral dissertation is to present and discuss a general structural shape optimization methodology able to optimize several structural systems or mechanical devices. The approach presented herein is based on global search optimization tools such as Genetic Algorithms and geometric design elements by means of beta-splines curves and surfaces representation. Finally the great versatility of the developed tool is presented and discussed with an application example.
Barazzetti, L.; Banfi, F.; Brumana, R.; Gusmeroli, G.; Oreni, D.; Previtali, M.; Roncoroni, F.; Schiantarelli, G.
2015-02-01
This paper describes the use of BIM models derived from point clouds for structural simulation based on Finite Element Analysis (FEA). Although BIM interoperability has reached a significant level of maturity, the density of laser point clouds provides very detailed BIM models that cannot directly be used in FEA software. The rationalization of the BIM towards a new finite element model is not a simple reduction of the number of nodes. The interconnections between the different elements and their materials require a particular attention: BIM technology includes geometrical aspects and structural considerations that allow one to understand and replicate the constructive elements and their mutual interaction. The information must be accurately investigated to obtain a finite element model suitable for a complete and detailed structural analysis. The aim of this paper is to prove that a drastic reduction of the quality of the BIM model is not necessary. Geometric data encapsulated into dense point clouds can be taken into consideration also for finite element analysis.
Energy Technology Data Exchange (ETDEWEB)
Yao Jinhuan, E-mail: yaojinhuan@126.com [College of Chemistry and Bioengineering, Guilin University of Technology, Guilin, Guangi 541004 (China); Li Yanwei, E-mail: lywhit@glite.edu.cn [College of Chemistry and Bioengineering, Guilin University of Technology, Guilin, Guangi 541004 (China); GuangXi Key Laboratory of New Energy and Building Energy Saving, Guilin University of Technology, Guilin, Guangxi 541004 (China); Li Ning [College of Chemistry and Bioengineering, Guilin University of Technology, Guilin, Guangi 541004 (China); Le Shiru [Natural Science Research Center, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin 150001 (China)
2012-09-15
The effects of S-vacancy and Zn-vacancy on the geometric and electronic structures of zinc blende ZnS are investigated by the first-principles calculation of the plane wave ultrasoft pseudopotential method based on the density functional theory. The results demonstrate that both S-vacancy and Zn-vacancy decrease the cell volume and induce slight deformation of the perfect ZnS. Furthermore, this change of geometric structure caused by Zn-vacancy is more obvious than the one due to the S-vacancy. The formation energy of S-vacancy is higher than that of Zn-vacancy, indicating that Zn-vacancy is easier to form than S-vacancy in ZnS crystal. Electronic structure analysis shows that Zn-vacancy increases the band-gap of ZnS from 2.03 eV to 2.15 eV, while the S-vacancy has almost no effect on the band-gap of ZnS. Bond population analysis shows that Zn-vacancy increases covalence character of the Zn-S bonds around Zn-vacancy, while S-vacancy shows a relatively weak effect on the covalence character of Zn-S bonds.
Geometric model and analysis of rod-like large space structures
Nayfeh, A. H.; Hefney, M. S.
1978-01-01
The application of geometrical schemes to large sphere antenna reflectors was investigated. The purpose of these studies is to determine the shape and size of flat segmented surfaces which approximate general shells of revolution and in particular spherical and paraboloidal reflective surfaces. The extensive mathematical and computational geometry analyses of the reflector resulted in the development of a general purpose computer program. This program is capable of generating the complete design parameters of the dish and can meet stringent accuracy requirements. The computer program also includes a graphical self contained subroutine which graphically displays the required design.
Clifford and Riemann-Finsler structures in geometric mechanics and gravity
Vacaru, S; Gaburov, E
2006-01-01
The book contains a collection of works on Riemann-Cartan and metric-affine manifolds provided with nonlinear connection structure and on generalized Finsler-Lagrange and Cartan-Hamilton geometries and Clifford structures modelled on such manifolds. The choice of material presented has evolved from various applications in modern gravity and geometric mechanics and certain generalizations to noncommutative Riemann-Finsler geometry. The authors develop and use the method of anholonomic frames with associated nonlinear connection structure and apply it to a number of concrete problems: constructing of generic off-diagonal exact solutions, in general, with nontrivial torsion and nonmetricity, possessing noncommutative symmetries and describing black ellipsoid/torus configurations, locally anisotropic wormholes, gravitational solitons and warped factors and investigation of stability of such solutions; classification of Lagrange/ Finsler -- affine spaces; definition of nonholonomic Dirac operators and their applic...
Lie algebroids, non-associative structures and non-geometric fluxes
Energy Technology Data Exchange (ETDEWEB)
Deser, A. [Max-Planck-Institut fuer Physik (Werner-Heisenberg-Institut), Foehringer Ring 6, 80805 Muenchen (Germany); Institut fuer Theoretische Physik, Leibniz Universitaet, Hannover Appelstrasse 2, 30167 Hannover (Germany)
2013-12-15
In the first part of this article, the geometry of Lie algebroids as well as the Moyal-Weyl star product and some of its generalizations in open string theory are reviewed. A brief introduction to T-duality and non-geometric fluxes is given. Based on these foundations, more recent results are discussed in the second part of the article. On the world-sheet level, we will analyse closed string theory with flat background and constant H-flux. After an odd number of T-dualities, correlation functions allow to extract a three-product having a pattern similar to the Moyal-Weyl product. We then focus on the target space and the local appearance of the various fluxes. An algebra based on vector fields is proposed, whose structure functions are given by the fluxes. Jacobi-identities for vector fields allow for the computation of Bianchi-identities. Based on the latter, we give a proof for a special Courant algebroid structure on the generalized tangent bundle, where the fluxes are realized by the commutation relations of a basis of sections. As reviewed in the first part of this work, in the description of non-geometric Q- and R-fluxes, the B-field gets replaced by a bi-vector {beta}, which is supposed to serve as the dual object to B under T-duality. A natural question is about the existence of a differential geometric framework allowing the construction of actions manifestly invariant under coordinate- and gauge transformations, which couple the {beta}-field to gravity. It turns out that Lie algebroids are the right language to answer this question positively. We conclude by giving an outlook on future directions. (Copyright copyright 2013 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
Uklejewski, Ryszard; Winiecki, Mariusz; Rogala, Piotr; Patalas, Adam
2017-01-01
The multispiked connecting scaffold (MSC-Scaffold) prototype, inspired by the biological system of anchorage of the articular cartilage in the periarticular trabecular bone by means of subchondral bone interdigitations, is the essential innovation in fixation of the bone in resurfacing arthroplasty (RA) endoprostheses. The biomimetic MSC-Scaffold, due to its complex geometric structure, can be manufactured only using additive technology, for example, selective laser melting (SLM). The major purpose of this work is determination of constructional possibilities for the structural-geometric functionalization of SLM-manufactured MSC-Scaffold prototype, compensating the reduced ability-due to the SLM technological limitations-to accommodate the ingrowing bone filling the interspike space of the prototype, which is important for the prototype bioengineering design. Confocal microscopy scanning of components of the SLM-manufactured prototype of total hip resurfacing arthroplasty (THRA) endoprosthesis with the MSC-Scaffold was performed. It was followed by the geometric measurements of a variety of specimens designed as the fragments of the MSC-Scaffold of both THRA endoprosthesis components. The reduced ability to accommodate the ingrowing bone tissue in the SLM-manufactured prototypes versus that in the corresponding CAD models has been quantitatively determined. Obtained results enabled to establish a way of compensatory structural-geometric functionalization, allowing the MSC-Scaffold adequate redesigning and manufacturing in additive SLM technology.
Directory of Open Access Journals (Sweden)
Susilo Adi Widyanto
2013-06-01
Full Text Available Stiffness and vibration damping capability are important criteria in design of machine tool structure. In other sides, the weight of machine tool structure must be reduced to increase the handling capability. This paper presents an analysis of the effect of geometric structure on stiffness and vibration damping of wood structure. The stiffness was analysed using numerical method, so called finite element method (FEM, while the vibration damping capability was experimentally tested. Vibration testing was also performed to wood structures with sand powder filled into its rectangular hole to observe the its effect on damping factor. Simulation results show that the cross ribs structure yielded minimum mass reduction ratio compared to the three square holes as well as the single rectangular hole structures. While the vibration test results explained that the damping factor of Shorea laevis wood was higher than that Hevea braziiensis wood. The use of sand powder as vibrating mass in closed-box structure effectively increased the damping capability, for single rectangular hole structure the damping factor was increased from 0.048 to 0.079doi: http://dx.doi.org/10.12777/ijse.4.2.2013.57-60[How to cite the article: Widyanto, S. A., Widodo, A., Nugroho, S., & Siahaan, D. (2013. The effect of geometric structure on stiffness and damping factor of wood applicable to machine tool structure. INTERNATIONAL JOURNAL OF SCIENCE AND ENGINEERING, 4(2, 57-60. doi: http://dx.doi.org/10.12777/ijse.4.2.2013.57-60
Geometric structure of chemistry-relevant graphs zigzags and central circuits
Deza, Michel-Marie; Shtogrin, Mikhail Ivanovitch
2015-01-01
The central theme of the present book is zigzags and central-circuits of three- or four-regular plane graphs, which allow a double covering or covering of the edgeset to be obtained. The book presents zigzag and central circuit structures of geometric fullerenes and several other classes of graph of interest in the fields of chemistry and mathematics. It also discusses the symmetries, parameterization and the Goldberg–Coxeter construction for those graphs. It is the first book on this subject, presenting full structure theory of such graphs. While many previous publications only addressed particular questions about selected graphs, this book is based on numerous computations and presents extensive data (tables and figures), as well as algorithmic and computational information. It will be of interest to researchers and students of discrete geometry, mathematical chemistry and combinatorics, as well as to lay mathematicians.
Fluid-structure interaction computations for geometrically resolved rotor simulations using CFD
DEFF Research Database (Denmark)
Heinz, Joachim Christian; Sørensen, Niels N.; Zahle, Frederik
2016-01-01
This paper presents a newly developed high-fidelity fluid–structure interaction simulation tool for geometrically resolved rotor simulations of wind turbines. The tool consists of a partitioned coupling between the structural part of the aero-elastic solver HAWC2 and the finite volume computational...... fluid dynamics (CFD) solver EllipSys3D. The paper shows that the implemented loose coupling scheme, despite a non-conservative force transfer, maintains a sufficient numerical stability and a second-order time accuracy. The use of a strong coupling is found to be redundant. In a first test case......, the newly developed coupling between HAWC2 and EllipSys3D (HAWC2CFD) is utilized to compute the aero-elastic response of the NREL 5-MW reference wind turbine (RWT) under normal operational conditions. A comparison with the low-fidelity but state-of-the-art aero-elastic solver HAWC2 reveals a very good...
Directory of Open Access Journals (Sweden)
Jairo A Díaz
Full Text Available In a previous research, we have described and documented self-assembly of geometric triangular chiral hexagon crystal-like complex organizations (GTCHC in human pathological tissues. This article documents and gathers insights into the magnetic field in cancer tissues and also how it generates an invariant functional geometric attractor constituted for collider partners in their entangled environment. The need to identify this hierarquic attractor was born out of the concern to understand how the vascular net of these complexes are organized, and to determine if the spiral vascular subpatterns observed adjacent to GTCHC complexes and their assembly are interrelational. The study focuses on cancer tissues and all the macroscopic and microscopic material in which GTCHC complexes are identified, which have been overlooked so far, and are rigorously revised. This revision follows the same parameters that were established in the initial phase of the investigation, but with a new item: the visualization and documentation of external dorsal serous vascular bed areas in spatial correlation with the localization of GTCHC complexes inside the tumors. Following the standard of the electro-optical collision model, we were able to reproduce and replicate collider patterns, that is, pairs of left and right hand spin-spiraled subpatterns, associated with the orientation of the spinning process that can be an expansion or contraction disposition of light particles. Agreement between this model and tumor data is surprisingly close; electromagnetic spiral patterns generated were identical at the spiral vascular arrangement in connection with GTCHC complexes in malignant tumors. These findings suggest that the framework of collagen type 1 - vasoactive vessels that structure geometric attractors in cancer tissues with invariant morphology sets generate collider partners in their magnetic domain with opposite biological behavior. If these principles are incorporated
Energy Technology Data Exchange (ETDEWEB)
Vixie, Kevin R. [Washington State Univ., Pullman, WA (United States)
2014-11-27
This is the final report for the project "Geometric Analysis for Data Reduction and Structure Discovery" in which insights and tools from geometric analysis were developed and exploited for their potential to large scale data challenges.
Modeling of Surface Geometric Structure State After Integratedformed Milling and Finish Burnishing
Berczyński, Stefan; Grochała, Daniel; Grządziel, Zenon
2017-06-01
The article deals with computer-based modeling of burnishing a surface previously milled with a spherical cutter. This method of milling leaves traces, mainly asperities caused by the cutting crossfeed and cutter diameter. The burnishing process - surface plastic treatment - is accompanied by phenomena that take place right in the burnishing ball-milled surface contact zone. The authors present the method for preparing a finite element model and the methodology of tests for the assessment of height parameters of a surface geometrical structure (SGS). In the physical model the workpieces had a cuboidal shape and these dimensions: (width × height × length) 2×1×4.5 mm. As in the process of burnishing a cuboidal workpiece is affected by plastic deformations, the nonlinearities of the milled item were taken into account. The physical model of the process assumed that the burnishing ball would be rolled perpendicularly to milling cutter linear traces. The model tests included the application of three different burnishing forces: 250 N, 500 N and 1000 N. The process modeling featured the contact and pressing of a ball into the workpiece surface till the desired force was attained, then the burnishing ball was rolled along the surface section of 2 mm, and the burnishing force was gradually reduced till the ball left the contact zone. While rolling, the burnishing ball turned by a 23° angle. The cumulative diagrams depict plastic deformations of the modeled surfaces after milling and burnishing with defined force values. The roughness of idealized milled surface was calculated for the physical model under consideration, i.e. in an elementary section between profile peaks spaced at intervals of crossfeed passes, where the milling feed fwm = 0.5 mm. Also, asperities after burnishing were calculated for the same section. The differences of the obtained values fall below 20% of mean values recorded during empirical experiments. The adopted simplification in after
Moslemzadeh, N
2001-01-01
The rare earth thin films are frequently the focus of investigators due to their unusual structural and magnetic properties. Despite the potential interest of Dy/W systems to the surface/rare earth community, they have been little studied. This study is the first try of growing Dy on W(100) and W(112) and W(110) in which almost a complete set of information about film morphology and electronic structure of the surface and interface have been achieved. A set of different experiments have been done for this purpose including LEED, XPS, UPS (with synchrotron radiation) and STM. The growth modes of Dy on different W substrates (W(100), W(112) and W(110)) at RT and at elevated temperatures have been determined by XPS of Dy 3d sub 3 sub / sub 2 and W 4f intensities. Crystallographic ordering and the epitaxial relationship between adsorbate Dy and different W substrates have been studied with LEED and the effect of annealing temperature on the resultant superstructures was investigated. As a complementary study to t...
G 2-structures and quantization of non-geometric M-theory backgrounds
Kupriyanov, Vladislav G.; Szabo, Richard J.
2017-02-01
We describe the quantization of a four-dimensional locally non-geometric M-theory background dual to a twisted three-torus by deriving a phase space star product for deformation quantization of quasi-Poisson brackets related to the nonassociative algebra of octonions. The construction is based on a choice of G 2-structure which defines a nonassociative deformation of the addition law on the seven-dimensional vector space of Fourier momenta. We demonstrate explicitly that this star product reduces to that of the three-dimensional parabolic constant R-flux model in the contraction of M-theory to string theory, and use it to derive quantum phase space uncertainty relations as well as triproducts for the nonassociative geometry of the four-dimensional configuration space. By extending the G 2-structure to a Spin(7)-structure, we propose a 3-algebra structure on the full eight-dimensional M2-brane phase space which reduces to the quasi-Poisson algebra after imposing a particular gauge constraint, and whose deformation quantisation simultaneously encompasses both the phase space star products and the configuration space triproducts. We demonstrate how these structures naturally fit in with previous occurences of 3-algebras in M-theory.
Tang, Xiaoli; Jeong, Yongwon; Radke, Richard J.; Chen, George T. Y.
2004-01-01
We present a computer vision tool to improve the clinical outcome of patients undergoing radiation therapy for prostate cancer by improving irradiation technique. While intensity modulated radiotherapy (IMRT) allows one to irradiate a specific region in the body with high accuracy, it is still difficult to know exactly where to aim the radiation beam on every day of the 30~40 treatments that are necessary. This paper presents a geometric model-based technique to accurately segment the prostate and other surrounding structures in a daily serial CT image, compensating for daily motion and shape variation. We first acquire a collection of serial CT scans of patients undergoing external beam radiotherapy, and manual segmentation of the prostate and other nearby structures by radiation oncologists. Then we train shape and local appearance models for the structures of interest. When new images are available, an iterative algorithm is applied to locate the prostate and surrounding structures automatically. Our experimental results show that excellent matches can be given to the prostate and surrounding structure. Convergence is declared after 10 iterations. For 256 x 256 images, the mean distance between the hand-segmented contour and the automatically estimated contour is about 1.5 pixels (2.44 mm), with variance about 0.6 pixel (1.24 mm).
Directory of Open Access Journals (Sweden)
O. V. Fomin
2013-10-01
Full Text Available Purpose. Presentation of features and example of the use of the offered determination algorithm of optimum geometrical parameters for the components of freight cars on the basis of the generalized mathematical models, which is realized using computer. Methodology. The developed approach to search for optimal geometrical parameters can be described as the determination of optimal decision of the selected set of possible variants. Findings. The presented application example of the offered algorithm proved its operation capacity and efficiency of use. Originality. The determination procedure of optimal geometrical parameters for freight car components on the basis of the generalized mathematical models was formalized in the paper. Practical value. Practical introduction of the research results for universal open cars allows one to reduce container of their design and accordingly to increase the carrying capacity almost by100 kg with the improvement of strength characteristics. Taking into account the mass of their park this will provide a considerable economic effect when producing and operating. The offered approach is oriented to the distribution of the software packages (for example Microsoft Excel, which are used by technical services of the most enterprises, and does not require additional capital investments (acquisitions of the specialized programs and proper technical staff training. This proves the correctness of the research direction. The offered algorithm can be used for the solution of other optimization tasks on the basis of the generalized mathematical models.
Energy Technology Data Exchange (ETDEWEB)
Nenov, Artur; Vivie-Riedle, Regina de [Department of Chemistry, Ludwig-Maximilians-Univerisitaet, Munich (Germany)
2011-07-21
The knowledge of the intersection space topography of electronic states is essential for deciphering and predicting photoinduced reactions. Michl and Bonacic-Koutecky developed a two-electron two-orbital model that allowed first systematic studies of the chemical origin of conical intersections in strongly polar systems. We generalize this approach to arbitrary functionalized and unfunctionalized polyene systems. For the extended model, a set of mathematical conditions for the formation of conical intersections are derived. These conditions are translated into geometrical motions and electronic effects, which help to explain and predict the structure and energetics of conical intersections. A three-step strategy for the conceptual search of conical intersections is outlined. Its universal validity is demonstrated using the textbook example cyclohexadiene and its functionalized derivative trifluoromethyl-indolylfulgide, a chromophore studied for possible application as a molecular switch.
Nenov, Artur; de Vivie-Riedle, Regina
2011-07-01
The knowledge of the intersection space topography of electronic states is essential for deciphering and predicting photoinduced reactions. Michl and Bonac̆ić-Koutecký developed a two-electron two-orbital model that allowed first systematic studies of the chemical origin of conical intersections in strongly polar systems. We generalize this approach to arbitrary functionalized and unfunctionalized polyene systems. For the extended model, a set of mathematical conditions for the formation of conical intersections are derived. These conditions are translated into geometrical motions and electronic effects, which help to explain and predict the structure and energetics of conical intersections. A three-step strategy for the conceptual search of conical intersections is outlined. Its universal validity is demonstrated using the textbook example cyclohexadiene and its functionalized derivative trifluoromethyl-indolylfulgide, a chromophore studied for possible application as a molecular switch.
Directory of Open Access Journals (Sweden)
Ruslan A. Sharipov
2002-01-01
keeps orthogonality to the trajectories of all its points. Geodesic lines correspond to the motion of free particles if the points of hypersurface are treated as physical entities obeying Newton's second law. An attempt to introduce some external force F acting on the points of moving hypersurface in Bonnet construction leads to the theory of dynamical systems admitting a normal shift. As appears in this theory, the force field F of dynamical system should satisfy some system of partial differential equations. Recently, this system of equations was integrated, and explicit formula for F was obtained. But this formula is local. The main goal of this paper is to reveal global geometric structures associated with local expressions for F given by explicit formula.
Derivation of Field Equations in Space with the Geometric Structure Generated by Metric and Torsion
Directory of Open Access Journals (Sweden)
Nikolay Yaremenko
2014-01-01
Full Text Available This paper is devoted to the derivation of field equations in space with the geometric structure generated by metric and torsion tensors. We also study the geometry of the space generated jointly and agreed on by the metric tensor and the torsion tensor. We showed that in such space the structure of the curvature tensor has special features and for this tensor we obtained analog Ricci-Jacobi identity and evaluated the gap that occurs at the transition from the original to the image and vice versa, in the case of infinitely small contours. We have researched the geodesic lines equation. We introduce the tensor παβ which is similar to the second fundamental tensor of hypersurfaces Yn-1, but the structure of this tensor is substantially different from the case of Riemannian spaces with zero torsion. Then we obtained formulas which characterize the change of vectors in accompanying basis relative to this basis itself. Taking into considerations our results about the structure of such space we derived from the variation principle the general field equations (electromagnetic and gravitational.
Determinants and Polynomial Root Structure
De Pillis, L. G.
2005-01-01
A little known property of determinants is developed in a manner accessible to beginning undergraduates in linear algebra. Using the language of matrix theory, a classical result by Sylvester that describes when two polynomials have a common root is recaptured. Among results concerning the structure of polynomial roots, polynomials with pairs of…
sprotocols
2015-01-01
Authors: David Hevia, Aida Rodriguez-Garcia, Marta Alonso-Gervós, Isabel Quirós-González, Henar M Cimadevilla, Carmen Gómez-Cordovés, Rosa M Sainz & Juan C Mayo ### Abstract The protocol reported here describes a simple, easy, fast and reproducible method aimed to know the geometric parameters of living cells based on confocal laser scanning microscopy combined with 3D reconstruction software. Briefly, the method is based on intrinsic fluorescence properties of acridine orange (AO...
Kowalski, M. S.
2016-09-01
In research of the kinematic and dynamic properties of complex mechanical set-ups, results of numerical experiments are used. It is required to minimize the calculation time of various problems in the domain. For the multi-link suspension of the steered wheel, sets of the equations of the geometrical constraints were presented in two structurally different forms, scalar and vector. The vector set consists of the transcendental equations. Their solution was possible after previous expanding the trigonometric functions into power series. Because of the finite amount of the computer memory for the algorithm solving the vector form, it was possible to obtain solutions consisting of three terms. The number of terms in power series of equations' solutions determines the magnitudes of increments of input parameters (degrees of freedom). In this paper it is demonstrated, that fulfilling of this demand is possible by the change of the geometrical constraint's structure of the multi-link wheel suspension system.
Designing of self-deploying origami structures using geometrically misaligned crease patterns.
Saito, Kazuya; Tsukahara, Akira; Okabe, Yoji
2016-01-01
Usually, origami-based morphing structures are designed on the premise of 'rigid folding', i.e. the facets and fold lines of origami can be replaced with rigid panels and ideal hinges, respectively. From a structural mechanics viewpoint, some rigid-foldable origami models are overconstrained and have negative degrees of freedom (d.f.). In these cases, the singularity in crease patterns guarantees their rigid foldability. This study presents a new method for designing self-deploying origami using the geometrically misaligned creases. In this method, some facets are replaced by 'holes' such that the systems become a 1-d.f. mechanism. These perforated origami models can be folded and unfolded similar to rigid-foldable (without misalignment) models because of their d.f. focusing on the removed facets, the holes will deform according to the motion of the frame of the remaining parts. In the proposed method, these holes are filled with elastic parts and store elastic energy for self-deployment. First, a new extended rigid-folding simulation technique is proposed to estimate the deformation of the holes. Next, the proposed method is applied on arbitrary-size quadrilateral mesh origami. Finally, by using the finite-element method, the authors conduct numerical simulations and confirm the deployment capabilities of the models.
Structural damage identification based on change in geometric modal strain energy-eigenvalue ratio
Nguyen, Khac-Duy; Chan, Tommy HT; Thambiratnam, David P.
2016-07-01
This study presents a new damage identification method to locate and quantify damage using measured mode shapes and natural frequencies. A new vibration parameter, ratio of geometric modal strain energy to eigenvalue (GMSEE), has been developed and its change due to stiffness reduction has been formulated using a sensitivity matrix. This sensitivity matrix is estimated with measured modal parameters and basic information of the structure. For damage identification, firstly, the locations of damage and the correlative damage extents are identified by maximizing the correlation level between an analytical GMSEE change vector and a measured one. Herein, the genetic algorithm, which is a powerful evolutionary optimization algorithm, is utilized to solve this optimization problem. Secondly, the size of damage can be estimated using the proposed GMSEE technique and compared with a conventional technique using frequency change. A numerical 2D Truss bridge is used to demonstrate the performance of the proposed method in identifying single and multiple damage cases. Also, practicality of the method is tested with a laboratory eight degree-of-freedom system and a real bridge. Results illustrate the high capability of the method to identify structural damage with less modeling efforts.
Lie algebroids, non-associative structures and non-geometric fluxes
Deser, Andreas
2013-01-01
In the first part of this article, the geometry of Lie algebroids as well as the Moyal-Weyl star product and some of its generalizations in open string theory are reviewed. A brief introduction to T-duality and non-geometric fluxes is given. Based on these foundations, more recent results are discussed in the second part of the article. On the world-sheet level, we will analyse closed string theory with flat background and constant H-flux. After an odd number of T-dualities, correlation functions allow to extract a three-product having a pattern similar to the Moyal-Weyl product. We then focus on the target space and the local appearance of the various fluxes. An algebra based on vector fields is proposed, whose structure functions are given by the fluxes. Jacobi-identities for vector fields allow for the computation of Bianchi-identities. Based on the latter, we give a proof for a special Courant algebroid structure on the generalized tangent bundle, where the fluxes are realized by the commutation relations...
Geometric and Electronic Structures at the Interface between Iron Phthalocyanine and Si (110)
Institute of Scientific and Technical Information of China (English)
JIN Dan; Ateeq ur Rehman; QIAN Hui-Qin; JIANG Li-Zhen; ZHANG Han-Jie; LI Hai-Yang; HE Pi-Mo; BAO Shi-Ning
2011-01-01
The geometric and electronic structures at the interface between iron phthalocyanine (FePc) and Si(llO) surface are studied by ultraviolet photoelectron spectroscopy and density functional theory (DFT) calculation. After FePc is deposited on Si(llO), the emission features are located at 2.56, 4.90, 7.90, 10.88eV below the Fermi level for monolayer and 2.73, 4.90, 7.74, 10.52eV below the Fermi level for multilayer. At the coverage of 1 ML, FePc molecules are adsorbed on the bridge site in a fiat-lying geometry with a 2.17 A separation between the molecule and the substrate. The molecular plane is bent due to the interaction between the adsorbate and the substrate.%The geometric and electronic structures at the interface between iron phthalocyanine (FePc) and Si(110) surface are studied by ultraviolet photoelectron spectroscopy and density functional theory (DFT) calculation.After FePc is deposited on Si(110),the emission features are located at 2.56,4.90,7.90,10.88eV below the Fermi level for monolayer and 2.73,4.90,7.74,10.52eV below the Fermi level for multilayer.At the coverage of 1ML,FePc molecules are adsorbed on the bridge site in a flat-lying geometry with a 2.17A separation between the molecule and the substrate.The molecular plane is bent due to the interaction between the adsorbate and the substrate.Metal phthalocyanine (MPc) and its derivatives have attracted a large amount of interest in the past couple of years.Phthalocyanine molecules have been extensively used as pigments,dyes and models of biologically important species such as porphyrins,hemoglobin,and chlorophyll.They have been used as the active elements in chemical sensors,[1-3] and are of great benefit for use in thin film transistors,[4-6]organic electronic devices[7-10] and solar cells.[11-14
Mori, Taizo; Hegmann, Torsten
2016-10-01
Size, shape, overall composition, and surface functionality largely determine the properties and applications of metal nanoparticles. Aside from well-defined metal clusters, their composition is often estimated assuming a quasi-spherical shape of the nanoparticle core. With decreasing diameter of the assumed circumscribed sphere, particularly in the range of only a few nanometers, the estimated nanoparticle composition increasingly deviates from the real composition, leading to significant discrepancies between anticipated and experimentally observed composition, properties, and characteristics. We here assembled a compendium of tables, models, and equations for thiol-protected gold nanoparticles that will allow experimental scientists to more accurately estimate the composition of their gold nanoparticles using TEM image analysis data. The estimates obtained from following the routines described here will then serve as a guide for further analytical characterization of as-synthesized gold nanoparticles by other bulk (thermal, structural, chemical, and compositional) and surface characterization techniques. While the tables, models, and equations are dedicated to gold nanoparticles, the composition of other metal nanoparticle cores with face-centered cubic lattices can easily be estimated simply by substituting the value for the radius of the metal atom of interest.
Klewicki, Joseph; Philip, Jimmy; Morrill-Winter, Caleb
2016-11-01
Recent results suggest that the uv motions in turbulent wall-flows asymptotically exhibit self-similar geometric properties. Herein we use time series from high resolution boundary layer experiments up to high Reynolds numbers to discern additional properties associated with the uv signals. Their space filling properties are shown to reinforce previous observations, while the uv skewness profile suggests that the size and magnitude of these motions are correlated on the inertial domain. The size and length scales of the negative uv -motions are shown to increase with distance from the wall, while their occurrences decreases. A joint analysis of the signal magnitudes and their corresponding lengths reveals that the length scales that contribute most to are distinctly larger than their average size. The u and v cospectra, however, exhibit invariance across the inertial region when their wavelengths are normalized by the width distribution, W (y) , of the scaling layer hierarchy surmised from analysis of the mean momentum equation. This distribution is associated with scale dependent zero-crossings in the contributions to , and derivative cospectra of support the existence of this structural detail. This work is supported by the Australian Research Council and the National Science Foundation.
Kim, Euitae; Shidahara, Miho; Tsoumpas, Charalampos; McGinnity, Colm J; Kwon, Jun Soo; Howes, Oliver D; Turkheimer, Federico E
2013-06-01
We validated the use of a novel image-based method for partial volume correction (PVC), structural-functional synergistic resolution recovery (SFS-RR) for the accurate quantification of dopamine synthesis capacity measured using [(18)F]DOPA positron emission tomography. The bias and reliability of SFS-RR were compared with the geometric transfer matrix (GTM) method. Both methodologies were applied to the parametric maps of [(18)F]DOPA utilization rates (ki(cer)). Validation was first performed by measuring repeatability on test-retest scans. The precision of the methodologies instead was quantified using simulated [(18)F]DOPA images. The sensitivity to the misspecification of the full-width-half-maximum (FWHM) of the scanner point-spread-function on both approaches was also assessed. In the in-vivo data, the ki(cer) was significantly increased by application of both PVC procedures while the reliability remained high (intraclass correlation coefficients >0.85). The variability was not significantly affected by either PVC approach (<10% variability in both cases). The corrected ki(cer) was significantly influenced by the FWHM applied in both the acquired and simulated data. This study shows that SFS-RR can effectively correct for partial volume effects to a comparable degree to GTM but with the added advantage that it enables voxelwise analyses, and that the FWHM used can affect the PVC result indicating the importance of accurately calibrating the FWHM used in the recovery model.
Theoretical study on Fe-Al clusters:geometric structure,bonding law and electronic structures
Institute of Scientific and Technical Information of China (English)
CHEN Shougang; YIN Yansheng; WANG Daoping; LU Yao
2004-01-01
Structures of the small Fe-Al clusters with different atom proportion are calculated using the B3LYP method in density functional theory (DFT). Calculated results show that the Al atoms lose electrons easily while the Fe atoms capture electrons easily. The most stable geometry is the bonding between Fe and Fe atoms and between Fe and Al atoms with the largest possibility, and the cluster stability law with the same atom proportion accords with the change of the highest occupied molecular orbital (HOMO) energy and the entropy of cluster system. Moreover, the electronic structure study of the ground-state Fe3Al and Fe2CrAl clusters shows that the substitution of Cr atom for the Fe atom located at the next neighboring site of Al atom reduces localized electrons not only between Al atom and the next neighboring Cr atom, but also between Al atom and the nearest neighboring Fe atom. Although the substitution increases the plasticity and the magnetism of intermetallic compound, the stability of the system slightly decreases. Our theoretical results agree well with the experimental results.
Structure determination of enterovirus 71
Energy Technology Data Exchange (ETDEWEB)
Plevka, Pavel; Perera, Rushika; Cardosa, Jane; Kuhn, Richard J.; Rossmann, Michael G. (Purdue); (Sentinext)
2013-02-20
Enterovirus 71 is a picornavirus that causes hand, foot and mouth disease but may induce fatal neurological illness in infants and young children. Enterovirus 71 crystallized in a body-centered orthorhombic space group with two particles in general orientations in the crystallographic asymmetric unit. Determination of the particle orientations required that the locked rotation function excluded the twofold symmetry axes from the set of icosahedral symmetry operators. This avoided the occurrence of misleading high rotation-function values produced by the alignment of icosahedral and crystallographic twofold axes. Once the orientations and positions of the particles had been established, the structure was solved by molecular replacement and phase extension.
Ercolessi, E; Morandi, G; Mukunda, N
2001-01-01
We analyze the geometric aspects of unitary evolution of general states for a multilevel quantum system by exploiting the structure of coadjoint orbits in the unitary group Lie algebra. Using the same method in the case of SU(3) we study the effect of degeneracies on geometric phases for three-level systems. This is shown to lead to a highly nontrivial generalization of the result for two-level systems in which degeneracy results in a "monopole" structure in parameter space. The rich structures that arise are related to the geometry of adjoint orbits in SU(3). The limiting case of a two-level degeneracy in a three-level system is shown to lead to the known monopole structure.
Storr, Tim; Verma, Pratik; Pratt, Russell C; Wasinger, Erik C; Shimazaki, Yuichi; Stack, T Daniel P
2008-11-19
The geometric and electronic structure of an oxidized Cu complex ([CuSal](+); Sal = N,N'-bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexane-(1R,2R)-diamine) with a non-innocent salen ligand has been investigated both in the solid state and in solution. Integration of information from UV-vis-NIR spectroscopy, magnetic susceptibility, electrochemistry, resonance Raman spectroscopy, X-ray crystallography, X-ray absorption spectroscopy, and density functional theory calculations provides critical insights into the nature of the localization/delocalization of the oxidation locus. In contrast to the analogous Ni derivative [NiSal](+) (Storr, T.; et al. Angew. Chem., Int. Ed. 2007, 46, 5198), which exists solely in the Ni(II) ligand-radical form, the locus of oxidation is metal-based for [CuSal](+), affording exclusively a Cu(III) species in the solid state (4-300 K). Variable-temperature solution studies suggest that [CuSal](+) exists in a reversible spin-equilibrium between a ligand-radical species [Cu(II)Sal(*)](+) (S = 1) and the high-valent metal form [Cu(III)Sal](+) (S = 0), indicative of nearly isoenergetic species. It is surprising that a bis-imine-bis-phenolate ligation stabilizes the Cu(III) oxidation state, and even more surprising that in solution a spin equilibrium occurs without a change in coordination number. The oxidized tetrahydrosalen analogue [CuSal(red)](+) (Sal(red) = N,N'-bis(3,5-di- tert-butylhydroxybenzyl)-1,2-cyclohexane-(1R,2R)-diamine) exists as a temperature-invariant Cu(II)-ligand-radical complex in solution, demonstrating that ostensibly simple variations of the ligand structure affect the locus of oxidation in Cu-bis-phenoxide complexes.
Rybnikov, A. K.
2017-01-01
The paper is devoted to the investigation, using the method of Cartan-Laptev, of the differential-geometric structure associated with a Lagrangian L, depending on a function z of the variables t, x 1,..., x n and its partial derivatives. Lagrangians of this kind are considered in theoretical physics (in field theory). Here t is interpreted as time, and x 1,..., x n as spatial variables. The state of the field is characterized by a function z( t, x 1,..., x n ) (a field function) satisfying the Euler equation, which corresponds to the variational problem for the action integral. In the present paper, the variables z( t, x 1,..., x n are regarded as adapted local coordinates of a bundle of general type M with n-dimensional fibers and 1-dimensional base (here the variable t is simultaneously a local coordinate on the base). If we agree to call t time, and a typical fiber an n-dimensional space, then M can be called the spatiotemporal bundle manifold. We consider the variables t, x 1,..., x n , z (i.e., the variables t, x 1,..., x n with the added variable z) as adapted local coordinates in the bundle H over the fibered base M. The Lagrangian L, which is a coefficient in the differential form of the variational action integral in the integrand, is a relative invariant given on the manifold J 1 H (the manifold of 1-jets of the bundle H). In the present paper, we construct a tensor with components Λ00, Λ0 i , Λ ij (Λ ij = Λ ji ) which is generated by the fundamental object of the structure associated with the Lagrangian. This tensor is an invariant (with respect to admissible transformations the variables t, x 1,..., x n , z) analog of the energy-momentum tensor of the classical theory of physical fields. We construct an invariant I, a vector G i , and a bivalent tensor G jk generated by the Lagrangian. We also construct a relative invariant of E (in the paper, we call it the Euler relative invariant) such that the equation E = 0 is an invariant form of the Euler
DEFF Research Database (Denmark)
Primdahl, Fritz; Brauer, Peter; Merayo, José M.G.
2002-01-01
The reference coordinate axes of a magnetic vector field sensor are related to the instrument digital output vector (U) over bar by the calibration matrix C and the offset vector (O) over bar. In addition, this reference coordinate system must be related to (at least) two externally accessible...... optical or geometrical axes in order to be able to determine the precise orientation of the magnetic coordinate axes in an external reference system. Two methods for determining a reference axis in the sensor coordinates are discussed: (1) using a triaxial coil facility to measure the sensor orientation...... for two different positions, rotated about a fixed reference axis; (2) in the Earth's field the magnetometer sensor is rotated about a fixed axis into a number of (at least three) positions....
Directory of Open Access Journals (Sweden)
Velibor V Vujović
2011-01-01
Full Text Available This paper presents the algorithm and results of a computer program for calculation of complex equilibrium composition for the high temperature fossil fuel combustion products. The method of determining the composition of high temperatures combustion products at the temperatures appearing in the open cycle MHD power generation is given. The determination of combustion product composition is based on minimization of the Gibbs free energy. The number of equations to be solved is reduced by using variational principles and a method of geometric programming and is equal to the sum of the numbers of elements and phases. A short description of the computer program for the calculation of the composition and an example of the results are also given.
Kawakita, N.; Yamada, T.; Meissner, M.; Forker, R.; Fritz, T.; Munakata, T.
2017-01-01
The geometrical and electronic structures of a metastable phase of lead phthalocyanine (PbPc) films on graphite have been studied by combined use of low energy electron diffraction (LEED) and two-photon photoemission (2PPE) spectroscopy. In submonolayer (sub-ML) PbPc films on graphite, islands in a metastable phase are formed just after deposition, as we reported previously by use of photoelectron emission microscopy (PEEM) [I. Yamamoto, N. Matsuura, M. Mikamori, R. Yamamoto, T. Yamada, K. Miyakubo, N. Ueno, and T. Munakata, Surf. Sci. 602, 2232 (2008), 10.1016/j.susc.2008.04.037]. On single crystalline graphite substrates, the metastable islands produce clearly discernible LEED spots. By comparing the unit cell with that of annealed 1 ML films, molecules in the metastable islands are standing upright with a molecular density 1.8 times higher than that in the well-ordered 1 ML films. The LEED spots for the sub-ML films disappear after annealing. The islands in the metastable phase are surrounded by areas of a two-dimensional (2D) gaslike phase composed of flat-lying molecules. The metastable islands melt into the 2D gas phase, consistent with the PEEM results. In 2PPE spectroscopy, the lowest unoccupied molecular orbital (LUMO) derived level of the metastable phase is clearly distinguishable from that of flat-lying molecules. By tracking the thermal annealing process of the films by 2PPE spectroscopy, we clarify the decay of the LUMO derived peak intensity, the work function shift, and the energy shifts of molecular states associated with the transition from the metastable phase to the 2D gas phase. With this, we demonstrate the complementary capabilities of LEED and 2PPE spectroscopy to probe phase transitions of organic films in a nondestructive manner.
Directory of Open Access Journals (Sweden)
R. Martínez
2011-12-01
Full Text Available Buildings in Cultural Heritage environments exhibit some common structural defects in elements which can be recognized by their differences with respect to the ideal geometric model. The global approach consists of detecting misalignments between elements corresponding to sections perpendicular to an axis, e.g. The local approach consists of detecting lack of verticality or meaningful differences (facades or internal walls in curved elements with typical components (apses or vaults, e.g. appearing in indoor environments. Geometric aspects concern to the basic model which supports successive layers corresponding to materials analysis and mechanical structural behaviour. A common strategy for detecting simple shapes consists of constructing maps of normal which can be extracted by an appropriate sampling of unit normal vectors linked to a points cloud. The most difficult issue concerns to the sampling process. A profusion of decorative details or even the small variations corresponding to small columns which are prolonging the nerves of vaults generate a dispersion of data which can be solved in a manual way by removing notrelevant zones for structural analysis. This method can be appropriate for small churches with a low number of vaults, but it appears as tedious when we are trying to analyse a large cathedral or an urban district. To tackle this problem different strategies for sampling information are designed, where some of them involving geometric aspects have been implemented. We illustrate our approach with several examples concerning to outdoor urban districts and indoor structural elements which display different kinds of pathologies.
A computer program to determine geometric parameters for the AFM solar arrays
Gaddy, E. M.
1974-01-01
A computer program has been written to aid in the design of the A. E. M.-1 solar array and to determine the power that will finally be available from the array. The program will plot the array output as a function of the satellite's position in a given orbit and will calculate the average output over the orbit.
Ricketts, R. H.; Watson, J. J.; Sandford, M. C.; Seidel, D. A.
1983-01-01
Wind-tunnel tests to measure unsteady aerodynamic data in the transonic region have been completed on an aspect ratio 2.0 rectangular wing with a supercritical airfoil. The geometric and structural properties of the wing are presented. (Other references contain the measured aerodynamic data.) Both measured and design airfoil coordinates are presented and compared. In addition, measured wing bending and torsional stiffness distributions and some trailing-edge flexibility influence coefficients are presented.
DEFF Research Database (Denmark)
Palleti, Hara Naga Krishna Teja; Thomsen, Ole Thybo; Taher, Siavash Talebi;
In this paper, polymer foam cored sandwich structures with fibre reinforced composite face sheets subjected to combined mechanical and thermal loads will be analysed using the commercial FE code ABAQUS® incorporating both material and geometrical nonlinearity. Large displacements and rotations ar...... are included in the analysis. The full nonlinear stress-strain curves up to failure will be considered for the polymer foams at different temperatures to study the effect of material nonlinearity in detail....
Van Dijk, N.P.
2012-01-01
This thesis aims at understanding and improving topology optimization techniques focusing on density-based level-set methods and geometrical nonlinearities. Central in this work are the numerical modeling of the mechanical response of a design and the consistency of the optimization process itself.
Model Study of Wave Overtopping of Marine Structure for a Wide Range of Geometric Parameters
DEFF Research Database (Denmark)
Kofoed, Jens Peter
2000-01-01
The objective of the study described in this paper is to enable estimation of wave overtopping rates for slopes/ramps given by a wide range of geometric parameters when subjected to varying wave conditions. To achieve this a great number of model tests are carried out in a wave tank using irregular...
Zviagin, V N; Ivanov, V N; Narina, N V
2001-01-01
Correspondence of the reference graphic images by the aspect is an important condition of craniofacial personality identification. The authors propose methods of determining the skull-portrait aspect by X and Y axes simultaneously. This allows 2 potentialities of comparing the photograph and the skull picture: 1) positioning the skull in a strictly determined aspect estimated by analysis of coordinates of reference points on the photoportrait and 2) positioning the skull and re-estimation of the photoportrait coordinates into the "zero" aspect (zero turning, inclination, and lateral deviation). Hence, all coordinates of the reference points of examined graphic images in the database can be estimated for the zero position and the same scale, which helps automate the search for analogs.
Structural determinants of glomerular permeability.
Deen, W M; Lazzara, M J; Myers, B D
2001-10-01
Recent progress in relating the functional properties of the glomerular capillary wall to its unique structure is reviewed. The fenestrated endothelium, glomerular basement membrane (GBM), and epithelial filtration slits form a series arrangement in which the flow diverges as it enters the GBM from the fenestrae and converges again at the filtration slits. A hydrodynamic model that combines morphometric findings with water flow data in isolated GBM has predicted overall hydraulic permeabilities that are consistent with measurements in vivo. The resistance of the GBM to water flow, which accounts for roughly half that of the capillary wall, is strongly dependent on the extent to which the GBM surfaces are blocked by cells. The spatial frequency of filtration slits is predicted to be a very important determinant of the overall hydraulic permeability, in keeping with observations in several glomerular diseases in humans. Whereas the hydraulic resistances of the cell layers and GBM are additive, the overall sieving coefficient for a macromolecule (its concentration in Bowman's space divided by that in plasma) is the product of the sieving coefficients for the individual layers. Models for macromolecule filtration reveal that the individual sieving coefficients are influenced by one another and by the filtrate velocity, requiring great care in extrapolating in vitro observations to the living animal. The size selectivity of the glomerular capillary has been shown to be determined largely by the cellular layers, rather than the GBM. Controversial findings concerning glomerular charge selectivity are reviewed, and it is concluded that there is good evidence for a role of charge in restricting the transmural movement of albumin. Also discussed is an effect of albumin that has received little attention, namely, its tendency to increase the sieving coefficients of test macromolecules via steric interactions. Among the unresolved issues are the specific contributions of the
Ye, Yuanxin; Shen, Li
2016-06-01
Automatic matching of multi-modal remote sensing images (e.g., optical, LiDAR, SAR and maps) remains a challenging task in remote sensing image analysis due to significant non-linear radiometric differences between these images. This paper addresses this problem and proposes a novel similarity metric for multi-modal matching using geometric structural properties of images. We first extend the phase congruency model with illumination and contrast invariance, and then use the extended model to build a dense descriptor called the Histogram of Orientated Phase Congruency (HOPC) that captures geometric structure or shape features of images. Finally, HOPC is integrated as the similarity metric to detect tie-points between images by designing a fast template matching scheme. This novel metric aims to represent geometric structural similarities between multi-modal remote sensing datasets and is robust against significant non-linear radiometric changes. HOPC has been evaluated with a variety of multi-modal images including optical, LiDAR, SAR and map data. Experimental results show its superiority to the recent state-of-the-art similarity metrics (e.g., NCC, MI, etc.), and demonstrate its improved matching performance.
Woetzel, Nils; Lindert, Steffen; Stewart, Phoebe L; Meiler, Jens
2011-09-01
Cryo-electron microscopy (cryoEM) can visualize large macromolecular assemblies at resolutions often below 10Å and recently as good as 3.8-4.5 Å. These density maps provide important insights into the biological functioning of molecular machineries such as viruses or the ribosome, in particular if atomic-resolution crystal structures or models of individual components of the assembly can be placed into the density map. The present work introduces a novel algorithm termed BCL::EM-Fit that accurately fits atomic-detail structural models into medium resolution density maps. In an initial step, a "geometric hashing" algorithm provides a short list of likely placements. In a follow up Monte Carlo/Metropolis refinement step, the initial placements are optimized by their cross correlation coefficient. The resolution of density maps for a reliable fit was determined to be 10 Å or better using tests with simulated density maps. The algorithm was applied to fitting of capsid proteins into an experimental cryoEM density map of human adenovirus at a resolution of 6.8 and 9.0 Å, and fitting of the GroEL protein at 5.4 Å. In the process, the handedness of the cryoEM density map was unambiguously identified. The BCL::EM-Fit algorithm offers an alternative to the established Fourier/Real space fitting programs. BCL::EM-Fit is free for academic use and available from a web server or as downloadable binary file at http://www.meilerlab.org.
Diabil, Hayder Azeez; Li, Xin Kai; Abdalla, Ibrahim Elrayah
2017-09-01
Large-scale organized motions (commonly referred to coherent structures) and flow topology of a transitional separated-reattached flow have been visualised and investigated using flow visualisation techniques. Two geometrical shapes including two-dimensional flat plate with rectangular leading edge and three-dimensional square cylinder are chosen to shed a light on the flow topology and present coherent structures of the flow over these shapes. For both geometries and in the early stage of the transition, two-dimensional Kelvin-Helmholtz rolls are formed downstream of the leading edge. They are observed to be twisting around the square cylinder while they stay flat in the case of the two-dimensional flat plate. For both geometrical shapes, the two-dimensional Kelvin-Helmholtz rolls move downstream of the leading edge and they are subjected to distortion to form three-dimensional hairpin structures. The flow topology in the flat plate is different from that in the square cylinder. For the flat plate, there is a merging process by a pairing of the Kelvin-Helmholtz rolls to form a large structure that breaks down directly into many hairpin structures. For the squire cylinder case, the Kelvin-Helmholtz roll evolves topologically to form a hairpin structure. In the squire cylinder case, the reattachment length is much shorter and a forming of the three-dimensional structures is closer to the leading edge than that in the flat plate case.
Energy Technology Data Exchange (ETDEWEB)
Chihi, Hayet, E-mail: hayet_chihi@yahoo.fr; Bedir, Mourad [University of Cartage, Georesources Laboratory, Centre for Water Researches and Technologies (Tunisia); Belayouni, Habib [University of Tunis El Manar, Department of Geology, Faculty of Sciences of Tunis (Tunisia)
2013-06-15
This article describes a proposed work-sequence to generate accurate reservoir-architecture models, describing the geometry of bounding surfaces (i.e., fault locations and extents), of a structurally complex geologic setting in the Jeffara Basin (South East Tunisia) by means of geostatistical modeling. This uses the variogram as the main tool to measure the spatial variability of the studied geologic medium before making any estimation or simulation. However, it is not always easy to fit complex experimental variograms to theoretical models. Thus, our primary purpose was to establish a relationship between the geology and the components of the variograms to fit a mathematically consistent and geologically interpretable variogram model for improved predictions of surface geometries. We used a three-step approach based on available well data and seismic information. First, we determined the structural framework: a seismo-tectonic data analysis was carried out, and we showed that the study area is cut mainly by NW-SE-trending normal faults, which were classified according to geometric criteria (strike, throw magnitude, dip, and dip direction). We showed that these normal faults are at the origin of a large-scale trend structure (surfaces tilted toward the north-east). At a smaller scale, the normal faults create a distinct compartmentalization of the reservoirs. Then, a model of the reservoir system architecture was built by geostatistical methods. An efficient methodology was developed, to estimate the bounding faulted surfaces of the reservoir units. Emphasis was placed on (i) elaborating a methodology for variogram interpretation and modeling, whereby the importance of each variogram component is assessed in terms of probably geologic factor controlling the behavior of each structure; (ii) integrating the relevant fault characteristics, which were deduced from the previous fault classification analysis, as constraints in the kriging estimation of bounding surfaces
Aghajamali, Alireza; Barati, Mahmood; Wu, Chien-Jang
2014-01-01
In this paper the characteristic matrix method is used to study the propagation of electromagnetic waves through one-dimensional lossy photonic crystals composed of negative and positive refractive index material layers with symmetric and asymmetric geometric structures with a defect layer at the center of the structure. First, the positive index material defect layer is considered, and the effects of the polarization and the angle of incidence on the defect mode in the transmission spectra of the both structures are investigated. The results show that the number of the defect modes in the transmission spectra depends on the geometry (symmetric or asymmetric) of the structure. In addition, it is shown that the defect mode frequency increases as the angle of incidence increases. This property is independent of the geometry of the structure. Then, for normal incidence, the negative index material defect layer is considered, and the properties of defect modes for both structures are investigated. The results can...
SOYLU, Yasin
2007-01-01
Every branch of science has its own special methods teaching within the perspective of its purposes. A teaching method which is appropriate for the structure of mathematics should be according with these stated purposes below (Van de Wella, 1989 ); The students; Ø Conceptual knowledge of mathematics Ø Procedural knowledge of mathematics Ø Connections between conceptual and procedural knowledge These three purposes are called as connectional knowledge. Concep...
Berlin, Asher; Risko, Chad; Ratner, Mark A
2008-05-08
A quantum-chemical study on the consequences of geometric modification and chelation on the electronic structure and optical properties of a tetra(carboxylic acid)phenyleneethynylene dye, of interest for chemical sensing applications, is presented. Rotation within the central biphenylene and complexation with divalent metal ions--in particular Cu2+--lead to notable changes in the absorption and emission profiles. Calculations at both the density functional theory (DFT) and Hartree-Fock (HF) levels are used to evaluate geometric potential energy surfaces for rotation within the central biphenylene unit; HF coupled with configuration interaction singles (HF-CIS) is used to investigate the first excited state of the dye. Time-dependent DFT (TDDFT) calculations are employed to assess changes in optical absorption and fluorescence as a function of geometry and chelation.
Miri, Mehdi; Naqavi, Ali; Khavasi, Amin; Mehrany, Khashayar; Khorasani, Sina; Rashidian, Bizhan
2008-12-15
The Goos-Haenchen shift of a totally reflected beam at the planar interface of two dielectric media, as if the incident beam is reflected from beneath the interface between the incident and transmitted media, has been geometrically associated with the penetration of the incident photons in the less-dense forbidden transmission region. This geometrical approach is here generalized to analytically calculate the Goos-Haenchen shift in one- and two-dimensional periodic structures. Several numerical examples are presented, and the obtained results are successfully tested against the well-known Artman's formula. The proposed approach is shown to be a fast, simple, and efficient method that can provide good physical insight to the nature of the phenomenon.
Akai, Nobuyuki; Parazs, David; Kawai, Akio; Shibuya, Kazuhiko
2009-04-09
Low-temperature infrared spectra of thermally evaporated ionic liquids, 1-ethyl- and 1-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide and bis(trifluoromethanesulfonyl)amide have been measured in a cryogenic Ne matrix. The experimental IR spectrum of bis(trifluoromethanesulfonyl)amide can be reproduced theoretically by not B3LYP/6-31G* but MP2/6-31G* calculation, which suggests that the vibrational analysis for ionic liquids composed of bis(trifluoromethanesulfonyl)imide anion would be more successfully performed using the MP2 calculation. By comparison of the matrix-isolation spectra of the ionic liquids with the MP2 calculation, their geometrical structures in the gas phase are determined to be of C(2-position)-H(+)...N(-) interaction structure, which corresponds to the geometry of the energetically second-lowest ion-pair structure. The present study may provide a valuable clue to understand a vaporization mechanism of ionic liquid.
Fractal and prefractal geometric models have substantial potential of contributing to the analysis of flow and transport in porous media such as soils and reservoir rocks. In this study, geometric and hydrodynamic parameters of saturated 3D mass and pore-solid prefractal porous media were characteri...
Wang, Lu; Li, Qing-Fang; Yang, Cui-Hong; Wei, Yue-Ling; Zhu, Xing-Feng; Rao, Wei-Feng
2016-05-01
The geometric and electronic structures of the ethylene oxide (EO) molecule adsorbed on Si(100)-(2 × 1) surface were investigated by using the density-functional theory calculations. All possible adsorbed structures were considered and it was found that only four adsorption structures are stable. The calculations of the formation energy revealed the most stable conformation and demonstrated that the nature of Si-O bond significantly affects the stability of adsorption systems. The analysis of corresponding electronic structures showed that two adsorbed structures are still semiconductor compounds but the other two are not. In particular, the EO after adsorbing was found to be connected via a ring-opening reaction where the molecule forms a five-membered ring together with the surface of dimer silicon atoms, and the produced five-membered ring is almost perpendicular to the silicon surface.
Directory of Open Access Journals (Sweden)
Norio Matsushima
2015-08-01
Full Text Available The NOD-like receptors (NLRs and Toll-like receptors (TLRs are pattern recognition receptors that are involved in the innate, pathogen pattern recognition system. The TLR and NLR receptors contain leucine-rich repeats (LRRs that are responsible for ligand interactions. In LRRs short β-strands stack parallel and then the LRRs form a super helical arrangement of repeating structural units (called a coil of solenoids. The structures of the LRR domains of NLRC4, NLRP1, and NLRX1 in NLRs and of TLR1-5, TLR6, TLR8, TLR9 in TLRs have been determined. Here we report nine geometrical parameters that characterize the LRR domains; these include four helical parameters from HELFIT analysis. These nine parameters characterize well the LRR structures in NLRs and TLRs; the LRRs of NLR adopts a right-handed helix. In contrast, the TLR LRRs adopt either a left-handed helix or are nearly flat; RP105 and CD14 also adopt a left-handed helix. This geometrical analysis subdivides TLRs into four groups consisting of TLR3/TLR8/TLR9, TLR1/TLR2/TRR6, TLR4, and TLR5; these correspond to the phylogenetic tree based on amino acid sequences. In the TLRs an ascending lateral surface that consists of loops connecting the β-strand at the C-terminal side is involved in protein, protein/ligand interactions, but not the descending lateral surface on the opposite side.
Ali-Bey, Mohamed; Moughamir, Saïd; Manamanni, Noureddine
2011-12-01
in this paper a simulator of a multi-view shooting system with parallel optical axes and structurally variable configuration is proposed. The considered system is dedicated to the production of 3D contents for auto-stereoscopic visualization. The global shooting/viewing geometrical process, which is the kernel of this shooting system, is detailed and the different viewing, transformation and capture parameters are then defined. An appropriate perspective projection model is afterward derived to work out a simulator. At first, this latter is used to validate the global geometrical process in the case of a static configuration. Next, the simulator is used to show the limitations of a static configuration of this shooting system type by considering the case of dynamic scenes and then a dynamic scheme is achieved to allow a correct capture of this kind of scenes. After that, the effect of the different geometrical capture parameters on the 3D rendering quality and the necessity or not of their adaptation is studied. Finally, some dynamic effects and their repercussions on the 3D rendering quality of dynamic scenes are analyzed using error images and some image quantization tools. Simulation and experimental results are presented throughout this paper to illustrate the different studied points. Some conclusions and perspectives end the paper. [Figure not available: see fulltext.
Directory of Open Access Journals (Sweden)
Yasin SOYLU
2007-01-01
Full Text Available Every branch of science has its own special methods teaching within the perspective of its purposes. A teaching method which is appropriate for the structure of mathematics should be according with these stated purposes below (Van de Wella, 1989 ;The students;Ø Conceptual knowledge of mathematics Ø Procedural knowledge of mathematicsØ Connections between conceptual and procedural knowledgeThese three purposes are called as connectional knowledge. Conceptual knowledge can be defined as knowledge of mathematical structures (concepts and its elements and giving them with symbols; and benefiting from its utilities; the knowledge of procedural techniques of mathematics and giving them with symbols; formatting the connections and relations among methods, symbols and concepts. By studying students’ knowledge of mathematics in terms of learning psychology that mentions two kinds of mathematical knowledge. First one is an entirely mechanical data consist of some abilities such as recognizing the symbols, doing the operations ; second one is the ability to put symbols into some mathematical concepts, forming some relationships among them and doing operations by using them (Baki, 1998. While in procedural knowledge, it is necessary to know only how to use knowledge without needing to know the meaning of a concept or an operation; in the conceptual knowledge, the act of conception becomes important (Baki, 1997. Conceptual knowledge and procedural knowledge are two-dependent components. Both conceptual and procedural knowledge are very important in mathematics (Hiebert, and Carpenter, 1992. A permanent and functional learning in mathematics is only possible with balancing conceptual and procedural knowledge (Baki, 1998. It has been more important to have operational knowledge in mathematics, whereas the conceptual knowledge should be predominantly focused on. In other words, the conceptual and operational data are not balanced in teaching mathematics
DEFF Research Database (Denmark)
Lee, Daniel Sang-Hoon; Jia, Wenwen; Cai, Jianguo
2015-01-01
Leader), Japan and Denmark, expandable bars of two degrees of freedom (1 x translational and 1 x rotational) were developed to achieve the geometrical compatibility of the single-meridian grid deployable system. The objective of the current research is to investigate the further applications...... of the expandable bars for creation of dynamic three-dimensional (3D) space using scissor-type deployable system. The research starts with the detail design and prototype construction of the expandable bars in collaboration between the Royal Danish Academy, School of Architecture in Denmark and School of Civil...
Directory of Open Access Journals (Sweden)
Woo-Young Jung
2015-04-01
Full Text Available For the solution of geometrically nonlinear analysis of plates and shells, the formulation of a nonlinear nine-node refined first-order shear deformable element-based Lagrangian shell element is presented. Natural co-ordinate-based higher order transverse shear strains are used in present shell element. Using the assumed natural strain method with proper interpolation functions, the present shell element generates neither membrane nor shear locking behavior even when full integration is used in the formulation. Furthermore, a refined first-order shear deformation theory for thin and thick shells, which results in parabolic through-thickness distribution of the transverse shear strains from the formulation based on the third-order shear deformation theory, is proposed. This formulation eliminates the need for shear correction factors in the first-order theory. To avoid difficulties resulting from large increments of the rotations, a scheme of attached reference system is used for the expression of rotations of shell normal. Numerical examples demonstrate that the present element behaves reasonably satisfactorily either for the linear or for geometrically nonlinear analysis of thin and thick plates and shells with large displacement but small strain. Especially, the nonlinear results of slit annular plates with various loads provided the benchmark to test the accuracy of related numerical solutions.
Morrill-Winter, Caleb; Philip, Jimmy; Klewicki, Joseph
2017-03-01
The turbulence contribution to the mean flow is reflected by the motions producing the Reynolds shear stress () and its gradient. Recent analyses of the mean dynamical equation, along with data, evidence that these motions asymptotically exhibit self-similar geometric properties. This study discerns additional properties associated with the uv signal, with an emphasis on the magnitudes and length scales of its negative contributions. The signals analysed derive from high-resolution multi-wire hot-wire sensor data acquired in flat-plate turbulent boundary layers. Space-filling properties of the present signals are shown to reinforce previous observations, while the skewness of uv suggests a connection between the size and magnitude of the negative excursions on the inertial domain. Here, the size and length scales of the negative uv motions are shown to increase with distance from the wall, whereas their occurrences decrease. A joint analysis of the signal magnitudes and their corresponding lengths reveals that the length scales that contribute most to are distinctly larger than the average geometric size of the negative uv motions. Co-spectra of the streamwise and wall-normal velocities, however, are shown to exhibit invariance across the inertial region when their wavelengths are normalized by the width distribution, W(y), of the scaling layer hierarchy, which renders the mean momentum equation invariant on the inertial domain.
Directory of Open Access Journals (Sweden)
Romanas Karkauskas
2011-04-01
Full Text Available The expressions of the finite element method tangent stiffness matrix of geometrically nonlinear constructions are not fully presented in publications. The matrixes of small displacements stiffness are usually presented only. To solve various problems of construction analysis or design and to specify the mode of the real deflection of construction, it is necessary to have a fully described tangent matrix analytical expression. This paper presents a technique of tangent stiffness matrix generation using discrete body total potential energy stationary conditions considering geometrically nonlinear 2D frame element taking account of interelement interaction forces only. The obtained vector-function derivative of internal forces considering nodal displacements is the tangent stiffness matrix. The analytical expressions having nodal displacements of matrixes forming the content of the 2D frame construction element tangent stiffness matrix are presented in the article. The suggested methodology has been checked making symbolical calculations in the medium of MatLAB calculation complex. The analytical expression of the stiffness matrix has been obtained.Article in Lithuanian
A composite phase diagram of structure H hydrates using Schreinemakers' geometric approach
Mehta, A.P.; Makogon, T.Y.; Burruss, R.C.; Wendlandt, R.F.; Sloan, E.D.
1996-01-01
A composite phase diagram is presented for Structure H (sH) clathrate hydrates. In this work, we derived the reactions occurring among the various phases along each four-phase (Ice/Liquid water, liquid hydrocarbon, vapor, and hydrate) equilibrium line. A powerful method (though seldom used in chemical engineering) for multicomponent equilibria developed by Schreinemakers is applied to determine the relative location of all quadruple (four-phase) lines emanating from three quintuple (five-phase) points. Experimental evidence validating the approximate phase diagram is also provided. The use of Schreinemakers' rules for the development of the phase diagram is novel for hydrates, but these rules may be extended to resolve the phase space of other more complex systems commonly encountered in chemical engineering.
Changes in structure and geometric properties of human hair by aging.
Nagase, Shinobu; Kajiura, Yoshio; Mamada, Akira; Abe, Hiroko; Shibuichi, Satoshi; Satoh, Naoki; Itou, Takashi; Shinohara, Yuya; Amemiya, Yoshiyuki
2009-01-01
To clarify hair changes by aging, the effect of age on hair properties was investigated from macro- to microscopic view points. Sensory hair luster tests were performed on 230 Japanese females from 10 to 70 years of age, revealing that hair luster decreases with age. The age dependence of the hair diameter and the ellipticity of the hair cross section could not explain luster reduction by aging. It has been determined that an irregular increase in fiber curvature occurs with age and is a cause of luster reduction with aging. A detailed structural analysis by synchrotron radiation microbeam X-ray diffraction revealed that the inhomogeneity in the lateral distribution of the hair microstructure increased with age and relates to the irregular increase in curvature. Such an increase in curvature is one of the important factors that leads to a poor alignment of hairs and luster reduction, and is related to the appearance of aging hair.
Talaghat, Mohammad Reza; Jokar, Seyyed Mohammad
2017-06-01
This article offers a study on estimation of heat transfer parameters (coefficient and thermal diffusivity) using analytical solutions and experimental data for regular geometric shapes (such as infinite slab, infinite cylinder, and sphere). Analytical solutions have a broad use in experimentally determining these parameters. Here, the method of Finite Integral Transform (FIT) was used for solutions of governing differential equations. The temperature change at centerline location of regular shapes was recorded to determine both the thermal diffusivity and heat transfer coefficient. Aluminum and brass were used for testing. Experiments were performed for different conditions such as in a highly agitated water medium (T = 52 °C) and in air medium (T = 25 °C). Then, with the known slope of the temperature ratio vs. time curve and thickness of slab or radius of the cylindrical or spherical materials, thermal diffusivity value and heat transfer coefficient may be determined. According to the method presented in this study, the estimated of thermal diffusivity of aluminum and brass is 8.395 × 10-5 and 3.42 × 10-5 for a slab, 8.367 × 10-5 and 3.41 × 10-5 for a cylindrical rod and 8.385 × 10-5 and 3.40 × 10-5 m2/s for a spherical shape, respectively. The results showed there is close agreement between the values estimated here and those already published in the literature. The TAAD% is 0.42 and 0.39 for thermal diffusivity of aluminum and brass, respectively.
Institute of Scientific and Technical Information of China (English)
ZHOU Junzhe; WANG Chongyu
2005-01-01
The effects of Si doping on geometric and electronic structure of closed carbon nanotube (CNT) are studied by, a first-principles method, DMol. It is found that the local density of states at the Fermi level (EF) increases due to the Si-doping and the non-occupied states above the EF go down toward the lower energy range under an external electronic field. In addition, due to the doping of Si, a sub-tip on the CNT cap is formed, which consisted of the Si atom and its neighbor C atoms. From these results it is concluded that Si-doping is beneficial to the CNT field emission properties.
Geometric and electronic structure of the coadsorption of oxygen and potassium on Ni(100)
Energy Technology Data Exchange (ETDEWEB)
Finetti, Paola
2001-07-01
The room temperature coadsorption of potassium and oxygen on Ni(100) has been investigated with a number of techniques, namely X-ray photoelectron spectroscopy (XPS), work function measurements, X-ray absorption spectroscopy (XAS), surface extended X-ray absorption fine structure (SEXAFS), and dynamical low energy electron diffraction (LEED). Within the potassium coverage range which has been examined in this study ({theta}{sub K}=0.10-0.25 ML), coadsorption of about 0.5 ML of oxygen results in the formation of a (3x3) pattern which is peculiar to the coadsorption of alkalis and oxygen on Ni(100). This structure is stable against further oxygen uptake or against adsorption of other species such as CO. However by means of O 1s XPS and XAS observations an overall potassium enhanced oxidation rate of about two orders of magnitude has been determined. The O 1s XPS data show that oxygen coadsorbed with K on Ni(100) is still bonded primarily to Ni and thus rule out the formation of potassium oxide or other K{sub x}O{sub y} compounds such as peroxide or superoxide. The line-shape analysis of the K 2p XPS data show that upon oxygen coadsorption the alkali metal layer undergoes a metal-insulator type of transition. The O 1s XPS data rule out the possibility that this transition is due to a large charge transfer between coadsorbed species so other mechanisms are discussed. The work function changes induced by O on the K precovered surface are consistent with the formation of a bi-layered structure in which oxygen is adsorbed underneath the alkali metal layer at K coverages above the work function minimum. However it was found that the alkali-induced minimum of the work function is not related to the occurrence of structural properties, in particular the formation of the (3x3) structure, or electronic properties such as the metal-insulator transition of the K layer. Therefore a coplanar alkali-oxygen coadsorption model cannot be ruled out. The O 1s XAS data show that the
Geometric and electronic structure of the coadsorption of oxygen and potassium on Ni(100)
Finetti, P
2001-01-01
The room temperature coadsorption of potassium and oxygen on Ni(100) has been investigated with a number of techniques, namely X-ray photoelectron spectroscopy (XPS), work function measurements, X-ray absorption spectroscopy (XAS), surface extended X-ray absorption fine structure (SEXAFS), and dynamical low energy electron diffraction (LEED). Within the potassium coverage range which has been examined in this study (theta sub K =0.10-0.25 ML), coadsorption of about 0.5 ML of oxygen results in the formation of a (3x3) pattern which is peculiar to the coadsorption of alkalis and oxygen on Ni(100). This structure is stable against further oxygen uptake or against adsorption of other species such as CO. However by means of O 1s XPS and XAS observations an overall potassium enhanced oxidation rate of about two orders of magnitude has been determined. The O 1s XPS data show that oxygen coadsorbed with K on Ni(100) is still bonded primarily to Ni and thus rule out the formation of potassium oxide or other K sub x O ...
Geometrical Bioelectrodynamics
Ivancevic, Vladimir G
2008-01-01
This paper proposes rigorous geometrical treatment of bioelectrodynamics, underpinning two fast-growing biomedical research fields: bioelectromagnetism, which deals with the ability of life to produce its own electromagnetism, and bioelectromagnetics, which deals with the effect on life from external electromagnetism. Keywords: Bioelectrodynamics, exterior geometrical machinery, Dirac-Feynman quantum electrodynamics, functional electrical stimulation
Structure determination of enterovirus 71
Plevka, Pavel; Perera, Rushika; Cardosa, Jane; Kuhn, Richard J.; Rossmann, Michael G
2012-01-01
Determination of the orientation of the enterovirus 71 virions in the crystal required the calculation of a locked rotation function that included only icosahedral threefold and fivefold symmetry axes. Otherwise, misleading high rotation-function values were produced by accidental alignment of icosahedral and crystallographic twofold axes.
STRUCTURE DETERMINATION OF SNZRS3
MEETSMA, A; WIEGERS, GA; DEBOER, JL
1993-01-01
The structure of tin zirconium trisulfide is of the NH4CdCl3 type with double columns of edge-sharing Zr octahedra. These columns are linked together by Sn atoms. Sn is coordinated to three S atoms at 2 x 2.619 (2) and 2.765 (2) angstrom; a fourth S atom is at 3.065 (2) angstrom. The zirconium coord
Directory of Open Access Journals (Sweden)
L. Luquot
2015-11-01
Full Text Available The aim of this study is to compare the structural, geometrical and transport parameters of a limestone rock sample determined by X-ray microtomography (XMT images and laboratory experiments. Total and effective porosity, surface-to-volume ratio, pore size distribution, permeability, tortuosity and effective diffusion coefficient have been estimated. Sensitivity analyses of the segmentation parameters have been performed. The limestone rock sample studied here have been characterized using both approaches before and after a reactive percolation experiment. Strong dissolution process occured during the percolation, promoting a wormhole formation. This strong heterogeneity formed after the percolation step allows to apply our methodology to two different samples and enhance the use of experimental techniques or XMT images depending on the rock heterogeneity. We established that for most of the parameters calculated here, the values obtained by computing XMT images are in agreement with the classical laboratory measurements. We demonstrated that the computational porosity is more informative than the laboratory one. We observed that pore size distributions obtained by XMT images and laboratory experiments are slightly different but complementary. Regarding the effective diffusion coefficient, we concluded that both approaches are valuable and give similar results. Nevertheless, we wrapped up that computing XMT images to determine transport, geometrical and petrophysical parameters provides similar results than the one measured at the laboratory but with much shorter durations.
Influence of Fabric Geometrical Structure on Bonding of the Fabric Reinforced Cement Composites
Institute of Scientific and Technical Information of China (English)
YU Qiao-zhen
2007-01-01
Influence of fabric geometrical parameters,including the number of filling yams per 10 cm, yarntwist and fiber type, on bonding of the fabric reinforcedcement composites is studied by fabric pull-out test andSEM microstructure analysis. The results show that thebonding strength increase with the increase of the numberof filling yams per 10 cm in the range of this study. Butthe influence of fabric count on the interfacial bonding isdual and there is a critical value. The twist of yarns hasa little effect on the bending strength and interfacialbonding behaves of nylon fabric reinforced cementcomposites. There is an optimum twist range. Withinthis range, the bonding strength increase slowly with theincrease of yarn twist. Beyond this range, it is versus.The bonding strength is strongly affected by the fabriccharacter. The bonding between the nylon fiber fabricand cement is good; that of between glass fiber fabric andcement is moderate and that of between the carbon fiberfabric and cement is poor.
Energy Technology Data Exchange (ETDEWEB)
Shiba, T. [Osaka Prefecture Univ., Dept. of Energy Systems Engineering, Sakai, Osaka (Japan); Bejan, A. [Duke Univ., Dept. of Mechanical Engineering and Materials Science, Durham, NC (United States)
2001-05-01
This paper shows that the internal geometric configuration of a component can be deduced by optimising the global performance of the installation that uses the component. The example chosen is the counterflow heat exchanger that serves as condenser in a vapor-compression-cycle refrigeration system for environmental control of aircraft. The optimisation of global performance is achieved by minimising the total power requirement or the total entropy generation rate. There are three degrees of freedom in the heat exchanger configuration, which is subjected to two global constraints: total volume, and total volume (or weight) of wall-material. Numerical results show how the optimal configuration responds to changes in specified external parameters such as refrigeration load, fan efficiency, and volume and weight. In accordance with constructal theory and design, it is shown that the optimal configuration is robust: major features such as the ratio of diameters and the flow length are relatively insensitive to changes in the external parameters. (Author)
Duan, M.
2004-12-01
In this paper, a geometrically nonlinear hybrid/mixed curved quadrilateral shell element (HMSHEL4N) with four nodes is developed based on the modified Hellinger/Reissner variational principles. The performance of element is investigated and tested using some benchmark problems. A number of numerical examples of plate and shell nonlinear deflection problems are included. The results are compared with theoretical solutions and other numerical results. It is shown that HMSHEL4N does not possess spurious zero energy modes and any locking phenomenon, and is convergent and insensitive to the distorted mesh. A good agreement of the results with theoretical solutions, and better performance compared with displacement finite element method, are observed. It is seen that an efficient shell element based on stress and displacement field assumptions in solution and time is obtained.
Bennequin, Daniel
2016-01-01
We propose a geometric explanation of the standard model of Glashow, Weinberg and Salam for the known elementary particles. Our model is a generic Quantum Field Theory in dimension four, obtained by developing along a Lorentz sub-manifold the lagrangian of Einstein and Dirac in dimension twelve. The main mechanism which gives birth to the standard model is a certain gauge fixing of triality, which permits to identify the multiplicity of fermions, as seen from the four dimensional world, with the eight unseen dimensions of the generating universe. In this way we get the known tables of particles, explaining the series of fermions and the gauge bosons. We suggest that the Higgs field dynamics could appear through a bosonization of the right handed neutrino and correspond to a displacement in the unseen dimensions. We also propose hypotheses for dark matter, and perhaps dark energy. Then we suggest predictions to go beyond the standard model.
Boyer, Frédéric; Porez, Mathieu
2015-03-26
This article presents a set of generic tools for multibody system dynamics devoted to the study of bio-inspired locomotion in robotics. First, archetypal examples from the field of bio-inspired robot locomotion are presented to prepare the ground for further discussion. The general problem of locomotion is then stated. In considering this problem, we progressively draw a unified geometric picture of locomotion dynamics. For that purpose, we start from the model of discrete mobile multibody systems (MMSs) that we progressively extend to the case of continuous and finally soft systems. Beyond these theoretical aspects, we address the practical problem of the efficient computation of these models by proposing a Newton-Euler-based approach to efficient locomotion dynamics with a few illustrations of creeping, swimming, and flying.
Edelman, David B; McMenamin, Mark; Sheesley, Peter; Pivar, Stuart
2016-09-01
We present a plausible account of the origin of the archetypal vertebrate bauplan. We offer a theoretical reconstruction of the geometrically regular structure of the blastula resulting from the sequential subdivision of the egg, followed by mechanical deformations of the blastula in subsequent stages of gastrulation. We suggest that the formation of the vertebrate bauplan during development, as well as fixation of its variants over the course of evolution, have been constrained and guided by global mechanical biases. Arguably, the role of such biases in directing morphology-though all but neglected in previous accounts of both development and macroevolution-is critical to any substantive explanation for the origin of the archetypal vertebrate bauplan. We surmise that the blastula inherently preserves the underlying geometry of the cuboidal array of eight cells produced by the first three cleavages that ultimately define the medial-lateral, dorsal-ventral, and anterior-posterior axes of the future body plan. Through graphical depictions, we demonstrate the formation of principal structures of the vertebrate body via mechanical deformation of predictable geometrical patterns during gastrulation. The descriptive rigor of our model is supported through comparisons with previous characterizations of the embryonic and adult vertebrate bauplane. Though speculative, the model addresses the poignant absence in the literature of any plausible account of the origin of vertebrate morphology. A robust solution to the problem of morphogenesis-currently an elusive goal-will only emerge from consideration of both top-down (e.g., the mechanical constraints and geometric properties considered here) and bottom-up (e.g., molecular and mechano-chemical) influences. Copyright © 2016 The Authors. Published by Elsevier Ltd.. All rights reserved.
Sha, Tao; Huang, Yu-Qing; Cai, An-Ping; Huang, Cheng; Zhang, Ying; Chen, Ji-Yan; Zhou, Ying-Ling; Yu, Xue-Ju; Zhou, Dan; Tang, Song-Tao; Feng, Ying-Qing; Tan, Ning
This study was to determine whether different risk factors were associated with different type of left ventricular (LV) geometric abnormalities. This retrospective analysis included 2290 hypertensive participants without other cardiovascular disease, valve disease and with ejection fraction ≥50%. The type of LV geometric abnormality was defined on the basis of the new classification system. LV geometric abnormalities were detected in 1479 subjects (64.6%), wherein concentric LV remodeling is the most common LV geometric abnormality (40.3%). Large waist circumference (WC) and neck circumference (NC) were positively associated with concentric LV remodeling, whereas body mass index (BMI) [odds ratio (OR) 0.89, 95% CI 0.85∼0.92, P ＜ 0.001] and systolic blood pressure (SBP) (OR 0.99, 95% CI 0.98∼0.99, P = 0.018) were inversely associated with concentric abnormalities. SBP and age were positively associated with eccentric dilated LVH, while male was inversely associated with eccentric dilated left ventricular hypertrophy (LVH). Age was the strongest risk factor for eccentric dilated LVH (OR 1.05, 95% CI 1.03∼1.07, P ＜ 0.001). Age, NC, SBP, hyperuricemia, and alcohol use were positively associated with concentric LVH, whereas BMI (OR 0.95, 95% CI 0.90∼0.99, P = 0.033) and male (OR 0.12, 95% CI 0.07∼0.18, P ＜ 0.001) were negatively associated with concentric LVH. The prevalence of hypertensive LV geometric abnormality in rural area of Southern China was obvious higher. Compared with eccentric LV geometric abnormalities, there were more risk factors, including large WC and NC, age, NC, SBP, hyperuricemia, alcohol use, BMI and gender, which were associated with concentric LV geometric abnormalities. Copyright © 2017 Hellenic Society of Cardiology. Published by Elsevier B.V. All rights reserved.
Determinants of Glycosaminoglycan (GAG Structure
Directory of Open Access Journals (Sweden)
Kristian Prydz
2015-08-01
Full Text Available Proteoglycans (PGs are glycosylated proteins of biological importance at cell surfaces, in the extracellular matrix, and in the circulation. PGs are produced and modified by glycosaminoglycan (GAG chains in the secretory pathway of animal cells. The most common GAG attachment site is a serine residue followed by a glycine (-ser-gly-, from which a linker tetrasaccharide extends and may continue as a heparan sulfate, a heparin, a chondroitin sulfate, or a dermatan sulfate GAG chain. Which type of GAG chain becomes attached to the linker tetrasaccharide is influenced by the structure of the protein core, modifications occurring to the linker tetrasaccharide itself, and the biochemical environment of the Golgi apparatus, where GAG polymerization and modification by sulfation and epimerization take place. The same cell type may produce different GAG chains that vary, depending on the extent of epimerization and sulfation. However, it is not known to what extent these differences are caused by compartmental segregation of protein cores en route through the secretory pathway or by differential recruitment of modifying enzymes during synthesis of different PGs. The topic of this review is how different aspects of protein structure, cellular biochemistry, and compartmentalization may influence GAG synthesis.
Structural determinants of hospital closure.
Longo, D R; Chase, G A
1984-05-01
In a retrospective case-control study, structural characteristics of hospitals that closed during the years 1976-1980 were contrasted with three comparison groups: hospitals that were acquired in a merger; hospitals that joined a multihospital system; and hospitals that remained autonomously opened, to investigate these characteristics as predictors of closure. Characteristics investigated included environmental, structural, and process variables. The independent variables were measured 5 years prior to outcome. Findings indicate that closed hospitals resemble hospitals acquired in a merger ("failure"), and likewise autonomous hospitals resemble hospitals that join a multihospital system ("success"). The most important predictors of hospital failure were the physician-to-population ratio, the East North Central and West North Central census regions, the level of diversification, low occupancy rate, location in a standard metropolitan statistical area, the chief executive officer's lack of affiliation in the American College of Hospital Administrators, profit status, bed size of less than 50, and presence in a state with a rate-setting agency. Surprisingly, this study shows the bed-to-population ratio to be unrelated to closure. In addition, the findings strongly support the open-system perspective, which, unlike the closed-system perspective, is concerned with the vulnerability of the organization to the uncontrollable and often unpredictable influences of the environment.
Directory of Open Access Journals (Sweden)
2009-11-01
Full Text Available The geometric and electronic structures of all-trans polyacetylene (PA molecule in neutral, cationic, and anionic states have been studied theoretically by density functional theory method at the B3LYP/6-31+G* level. The results show that both the geometric and electronic structures of the PA molecule are sensitive to the external electric field (EF. For neutral PA molecule, with the increase of EF, the carbon-carbon single bonds are shortened while the carbon-carbon double bonds are elongated. The energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital (LUMO-HOMO gap decreases with the EF increasing. For cationic PA molecule, the carbon-carbon single bonds and carbon-carbon double bonds on the high potential side are elongated and shortened, respectively. While, the carboncarbon single bonds and carbon-carbon double bonds on the low potential side are shortened and elongated, respectively. Contrary to the neutral PA case, the LUMO-HOMO gap increases with the EF increasing. Contrast to the case of cationic PA, the evolution of carbon-carbon bond lengths for the anionic PA molecule under the external EF reverses. The LUMO-HOMO gap of the anionic PA molecule decreases with the increase of external EF. In addition, the spatial distributions of the HOMO and LUMO under the influence of external EF are also discussed for the PA molecule in neutral, cationic, and anionic states.
Investigation of the pore geometrical structure of nanofibrous membranes using statistical modelling
Khanmohammadi Khoshui, Sedigheh; Hosseini Ravandi, Seyed Abdolkarim; Bagherzadeh, Roohollah; Saberi, Zahra; Karimi, Mohammad
2016-10-01
The pore size and its distribution are the two main geometrical properties of nanofibrous membranes in various applications such as filtration and tissue engineering. In the current paper, a modified approach (model) is suggested to predict pore size and its distribution in nanofibrous membranes. In the present work, inter-fibre pores are considered as polygons arising from the fibre contacts. For the first time, these polygons are assumed to be three-, four- and five-gons, and the hydraulic radius of the pores was obtained instead of the equal radius. The pore size of multilayer mats was provided with a different insight. The pore mean size and its distribution were obtained by statistical methods. In order to validate the model, polycaprolactone (PCL) nanofibrous mats were electrospun, and the mean pore size and its distribution were measured using porosimetry. It was found that the probability distribution function of the pore size in both single and multi nanofibrous layers was the Gamma function with two parameters. The effect of the fibre width and porosity raise was increasing of mean pore diameter of multilayer networks. A comparison between the modified model and previous models revealed that the modified approach was more realistic.
Diagnostics of circumstellar grains in geometric models I: structure and composition
Dawes, J. H. P.; Greaves, J. S.
2017-01-01
The spectral energy distribution (SED) of circumstellar dust has been extensively used to diagnose the sizes and compositions of dust grains. We show that variations of SED slope in the long wavelength (submillimetre to radio) regime can be used to diagnose the gross physical nature (and hence origins) of the dust, using simple geometric models that complement the use of detailed simulations. We consider two dust grain types: (i) clustered aggregates of smaller particles (monomers), and (ii) composite grains comprising ferrous inclusions within a silicate matrix. These types are intended to be analogous to fluffy cometary particles and fragments of compacted asteroids, respectively. Our results indicate that clusters of silicate grains produce a smooth SED, while composite grains with FeS inclusions produce an SED that has a pronounced drop at a wavelength an order of magnitude larger than the grain size, and is flatter at long wavelengths. As a test case, we compare the model predictions to flux measurements of the TW Hydrae disc. This SED shows a drop that only occurs in our models of compacted grains with inclusions. Since the TW Hya discs spans approximately 10-40 AU in radius, fluffy particles from comets were perhaps expected, as in the Sun's Kuiper belt.
Geometric structures in hadronic cores of extensive air showers observed by KASCADE
Kampert, K H; Apel, W D; Badea, F; Bekk, K; Bercuci, A; Blümer, H; Bozdog, H; Brancus, I M; Büttner, C; Chilingarian, A A; Daumiller, K; Doll, P; Engel, R; Engler, J; Fessler, F; Gils, H J; Glasstetter, R; Haungs, A; Heck, D; Hörandel, J R; Klages, H O; Maier, G; Mathes, H J; Mayer, H J; Milke, J; Müller, M; Obenland, R; Oehlschläger, J; Ostapchenko, S; Petcu, M; Plewnia, S; Rebel, H; Risse, A; Risse, M; Roth, M; Schatz, G; Schieler, H; Scholz, J; Stumpert, M; Thouw, T; Ulrich, H; Van Buren, J; Vardanyan, A; Weindl, A; Wochele, J; Zabierowski, J; Zagromski, S
2005-01-01
The geometric distribution of high-energy hadrons >100 GeV in shower cores measured with the KASCADE calorimeter is analyzed. The data are checked for sensitivity to hadronic interaction features and indications of new physics as discussed in the literature. The angular correlation of the most energetic hadrons and in particular the fraction of events with hadrons being aligned are quantified by means of the commonly used parameter lambda_4. The analysis shows that the observed lambda_4 distribution is compatible with that predicted by simulations and is not linked to an angular correlation from hadronic jet production at high energy. Another parameter, d_4^max, describing distances between hadrons measured in the detector, is found to be sensitive both to the transverse momenta in secondary hadron production and the primary particle type. Transverse momenta in high-energy hadron interactions differing by a factor two or more from what is assumed in the standard simulations are disfavoured by the measured d_4...
Directory of Open Access Journals (Sweden)
Trunev A. P.
2014-05-01
Full Text Available In this article we have investigated the solutions of Maxwell's equations, Navier-Stokes equations and the Schrödinger associated with the solutions of Einstein's equations for empty space. It is shown that in some cases the geometric instability leading to turbulence on the mechanism of alternating viscosity, which offered by N.N. Yanenko. The mechanism of generation of matter from dark energy due to the geometric turbulence in the Big Bang has been discussed
Su, Jie; Feng, Liping; Zeng, Wei; Liu, Zhengtang
2017-06-08
Metal/insertion-MoS2 sandwich interfaces are designed to reduce the Schottky barriers at metal-MoS2 interfaces. The effects of geometric and electronic structures of two-dimensional (2D) insertion materials on the contact properties of metal/insertion-MoS2 interfaces are comparatively studied by first-principles calculations. Regardless of the geometric and electronic structures of 2D insertion materials, Fermi level pinning effects and charge scattering at the metal/insertion-MoS2 interface are weakened due to weak interactions between the insertion and MoS2 layers, no gap states and negligible structural deformations for MoS2 layers. The Schottky barriers at metal/insertion-MoS2 interfaces are induced by three interface dipoles and four potential steps that are determined by the charge transfers and structural deformations of 2D insertion materials. The lower the electron affinities of 2D insertion materials, the more are the electrons lost from the Sc surface, resulting in lower n-type Schottky barriers at Sc/insertion-MoS2 interfaces. The larger the ionization potentials and the thinner the thicknesses of 2D insertion materials, the fewer are the electrons that accumulate at the Pt surface, leading to lower p-type Schottky barriers at Pt/insertion-MoS2 interfaces. All Sc/insertion-MoS2 interfaces exhibited ohmic characters. The Pt/BN-MoS2 interface exhibits the lowest p-type Schottky barrier of 0.52 eV due to the largest ionization potential (∼6.88 eV) and the thinnest thickness (single atomic layer thickness) of BN. These results in this work are beneficial to understand and design high performance metal/insertion-MoS2 interfaces through 2D insertion materials.
The determinants of Dutch capital structure choice
Chen, Linda H.; Jiang, George J.
2001-01-01
This paper uses the structural equation modeling (SEM) technique to empirically test the determinants of capital structure choice for Dutch firms. We include major factors identified by capital structure theories and construct proxies for these factors with consideration of specific institutional se
Geometric and unipotent crystals
Berenstein, Arkady; Kazhdan, David
1999-01-01
In this paper we introduce geometric crystals and unipotent crystals which are algebro-geometric analogues of Kashiwara's crystal bases. Given a reductive group G, let I be the set of vertices of the Dynkin diagram of G and T be the maximal torus of G. The structure of a geometric G-crystal on an algebraic variety X consists of a rational morphism \\gamma:X-->T and a compatible family e_i:G_m\\times X-->X, i\\in I of rational actions of the multiplicative group G_m satisfying certain braid-like ...
Geometric diffusion of quantum trajectories.
Yang, Fan; Liu, Ren-Bao
2015-07-16
A quantum object can acquire a geometric phase (such as Berry phases and Aharonov-Bohm phases) when evolving along a path in a parameter space with non-trivial gauge structures. Inherent to quantum evolutions of wavepackets, quantum diffusion occurs along quantum trajectories. Here we show that quantum diffusion can also be geometric as characterized by the imaginary part of a geometric phase. The geometric quantum diffusion results from interference between different instantaneous eigenstate pathways which have different geometric phases during the adiabatic evolution. As a specific example, we study the quantum trajectories of optically excited electron-hole pairs in time-reversal symmetric insulators, driven by an elliptically polarized terahertz field. The imaginary geometric phase manifests itself as elliptical polarization in the terahertz sideband generation. The geometric quantum diffusion adds a new dimension to geometric phases and may have applications in many fields of physics, e.g., transport in topological insulators and novel electro-optical effects.
Geometrical structure, multifractal spectra and localized optical modes of aperiodic Vogel spirals.
Trevino, Jacob; Liew, Seng Fatt; Noh, Heeso; Cao, Hui; Dal Negro, Luca
2012-01-30
We present a numerical study of the structural properties, photonic density of states and bandedge modes of Vogel spiral arrays of dielectric cylinders in air. Specifically, we systematically investigate different types of Vogel spirals obtained by the modulation of the divergence angle parameter above and below the golden angle value (≈137.507°). We found that these arrays exhibit large fluctuations in the distribution of neighboring particles characterized by multifractal singularity spectra and pair correlation functions that can be tuned between amorphous and random structures. We also show that the rich structural complexity of Vogel spirals results in a multifractal photonic mode density and isotropic bandedge modes with distinctive spatial localization character. Vogel spiral structures offer the opportunity to create novel photonic devices that leverage radially localized and isotropic bandedge modes to enhance light-matter coupling, such as optical sensors, light sources, concentrators, and broadband optical couplers.
Determination of Structural Parameters of Thin-Film Photocatalytic Materials by BDS
Korte, Dorota; Franko, Mladen
2015-09-01
A method for determination of structural parameters of some thin-film photocatalytic materials is presented. The analysis was based on the material's thermal parameter dependences on its surface structure or porosity and was thus performed by the use of beam deflection spectroscopy (BDS) supported by theoretical analysis made in the framework of complex geometrical optics. The results obtained by BDS were than compared with those received on the basis of AFM and SEM measurements and found to be in good agreement.
Rachev, Alexander; Greenwald, Stephen; Shazly, Tarek
2013-08-01
It is well-documented that the geometrical dimensions, the longitudinal stretch ratio in situ, certain structural mechanical descriptors such as compliance and pressure-diameter moduli, as well as the mass fractions of structural constituents, vary along the length of the descending aorta. The origins of and possible interrelations among these observed variations remain open questions. The central premise of this study is that having considered the variation of the deformed inner diameter, axial stretch ratio, and area compliance along the aorta to be governed by the systemic requirements for flow distribution and reduction of cardiac preload, the zero-stress state geometry and mass fractions of the basic structural constituents of aortic tissue meet a principle of optimal mechanical operation. The principle manifests as a uniform distribution of the circumferential stress in the aortic wall that ensures effective bearing of the physiological load and a favorable mechanical environment for mechanosensitive vascular smooth muscle cells. A mathematical model is proposed and inverse boundary value problems are solved for the equations that follow from finite elasticity, structure-based constitutive modeling within constrained mixture theory, and stress-induced control of aortic homeostasis, mediated by the synthetic activity of vascular smooth muscle cells. Published experimental data are used to illustrate the predictive power of the proposed model. The results obtained are in agreement with published experimental data and support the proposed principle of optimal mechanical operation for the descending aorta.
Simultaneous determination of protein structure and dynamics
DEFF Research Database (Denmark)
Lindorff-Larsen, Kresten; Best, Robert B.; DePristo, M. A.
2005-01-01
We present a protocol for the experimental determination of ensembles of protein conformations that represent simultaneously the native structure and its associated dynamics. The procedure combines the strengths of nuclear magnetic resonance spectroscopy-for obtaining experimental information at ...
Zeng, Y.; Schaepman, M.E.; Wu, B.; Clevers, J.G.P.W.; Bregt, A.K.
2008-01-01
We use the Li-Strahler geometric-optical model combined with a scaling-based approach to detect forest structural changes in the Three Gorges region of China. The physical-based Li-Strahler model can be inverted to retrieve forest structural properties. One of the main input variables for the invert
Muniz Oliva, Waldyr
2002-01-01
Geometric Mechanics here means mechanics on a pseudo-riemannian manifold and the main goal is the study of some mechanical models and concepts, with emphasis on the intrinsic and geometric aspects arising in classical problems. The first seven chapters are written in the spirit of Newtonian Mechanics while the last two ones as well as two of the four appendices describe the foundations and some aspects of Special and General Relativity. All the material has a coordinate free presentation but, for the sake of motivation, many examples and exercises are included in order to exhibit the desirable flavor of physical applications.
Kaiser, W. J.; Bell, L. D.; Hecht, M. H.; Grunthaner, F. J.
1988-01-01
Scanning tunneling microscopy (STM) methods are used to characterize hydrogen-terminated Si surfaces prepared by a novel method. The surface preparation method is used to expose the Si-SiO2 interface. STM images directly reveal the topographic structure of the Si-SiO2 interface. The dependence of interface topography on oxide preparation conditions observed by STM is compared to the results of conventional surface characterization methods. Also, the electronic structure of the hydrogen-terminated surface is studied by STM spectroscopy. The near-ideal electronic structure of this surface enables direct tunnel spectroscopy measurements of Schottky barrier phenomena. In addition, this method enables probing of semiconductor subsurface properties by STM.
Effect of strain on geometric and electronic structures of graphene on a Ru(0001) surface
Institute of Scientific and Technical Information of China (English)
Sun Jia-Tao; Du Shi-Xuan; Xiao Wen-De; Hu Hao; Zhang Yu-Yang; Li Guo; Gao Hong-Jun
2009-01-01
The atomic and electronic structures of a graphene monolayer on a Ru(0001) surface under compressive strain are investigated by using first-principles calculations. Three models of graphene monolayers with different carbon periodicities due to the lattice mismatch are proposed in the presence and the. absence of the Ru(0001) substrate separately. Considering the strain induced by the lattice mismatch, we optimize the atomic structures and investigate the electronic properties of the graphene. Our calculation results show that the graphene layers turn into periodic corrugations and there exist strong chemical bonds in the interface between the graphene N x N superlattice and the substrate. The strain does not induce significant changes in electronic structure. Furthermore, the results calculated in the local density approximation (LDA) are compared with those obtained in the generalized gradient approximation (GGA), showing that the LDA results are more reasonable than the GGA results when only two substrate layers are used in calculation.
NOBAI: a web server for character coding of geometrical and statistical features in RNA structure.
Knudsen, Vegeir; Caetano-Anollés, Gustavo
2008-07-01
The Numeration of Objects in Biology: Alignment Inferences (NOBAI) web server provides a web interface to the applications in the NOBAI software package. This software codes topological and thermodynamic information related to the secondary structure of RNA molecules as multi-state phylogenetic characters, builds character matrices directly in NEXUS format and provides sequence randomization options. The web server is an effective tool that facilitates the search for evolutionary history embedded in the structure of functional RNA molecules. The NOBAI web server is accessible at 'http://www.manet.uiuc.edu/nobai/nobai.php'. This web site is free and open to all users and there is no login requirement.
3-DIMENSIONAL Geometric Survey and Structural Modelling of the Dome of Pisa Cathedral
Aita, D.; Barsotti, R.; Bennati, S.; Caroti, G.; Piemonte, A.
2017-02-01
This paper aims to illustrate the preliminary results of a research project on the dome of Pisa Cathedral (Italy). The final objective of the present research is to achieve a deep understanding of the structural behaviour of the dome, through a detailed knowledge of its geometry and constituent materials, and by taking into account historical and architectural aspects as well. A reliable survey of the dome is the essential starting point for any further investigation and adequate structural modelling. Examination of the status quo on the surveys of the Cathedral dome shows that a detailed survey suitable for structural analysis is in fact lacking. For this reason, high-density and high-precision surveys have been planned, by considering that a different survey output is needed, according both to the type of structural model chosen and purposes to be achieved. Thus, both range-based (laser scanning) and image-based (3D Photogrammetry) survey methodologies have been used. This contribution introduces the first results concerning the shape of the dome derived from surveys. Furthermore, a comparison is made between such survey outputs and those available in the literature.
Geometric model of robotic arc welding for automatic programming
Institute of Scientific and Technical Information of China (English)
无
2000-01-01
Geometric information is important for automatic programming of arc welding robot. Complete geometric models of robotic arc welding are established in this paper. In the geometric model of weld seam, an equation with seam length as its parameter is introduced to represent any weld seam. The method to determine discrete programming points on a weld seam is presented. In the geometric model of weld workpiece, three class primitives and CSG tree are used to describe weld workpiece. Detailed data structure is presented. In pose transformation of torch, world frame, torch frame and active frame are defined, and transformation between frames is presented. Based on these geometric models, an automatic programming software package for robotic arc welding, RAWCAD, is developed. Experiments show that the geometric models are practical and reliable.
Mullineux, G; Hicks, B J; Berry, C
2012-04-28
Understanding what happens in terms of delamination during buckling of laminate materials is of importance across a range of engineering sectors. Normally concern is that the strength of the material is not significantly impaired. Carton-board is a material with a laminate structure and, in the initial creation of carton nets, the board is creased in order to weaken the structure. This means that when the carton is eventually folded into its three-dimensional form, correct folding occurs along the weakened crease lines. Understanding what happens during creasing and folding is made difficult by the nonlinear nature of the material properties. This paper considers a simplified approach which extends the idea of minimizing internal energy so that the effects of delamination can be handled. This allows a simulation which reproduces the form of buckling-delamination observed in practice and the form of the torque-rotation relation.
Qin, Hong
2016-10-01
Littlejohn's introduction of the non-canonical symplectic structure for the gyrocenter dynamics revolutionized plasma kinetic theory. The discovery of the non-canonical symplectic algorithm for gyrocenters initiated the search for symplectic algorithms for the gyrokinetic system. This effort is enforced by the recent discovery of canonical and non-canonical symplectic algorithms for the Vlasov-Maxwell (VM) system. However, symplectic algorithms for the gyrokinetic system remain elusive despite intense effort. In retrospect, the success of the symplectic algorithms for the VM system can be attributed to its global canonicalizability. Darboux's theorem ensures that any symplectic structure is locally canonicalizable, but not necessarily globally. Indeed, Littlejohn's gyrocenter is not globally canonicalizable. In this talk, I will show to construct a different gyrocenter that is globally canonicalizable. It should be a good starting point for developing symplectic algorithms for the gyrokinetic system. Research supported by the U.S. Department of Energy (DE-AC02-09CH11466).
DEFF Research Database (Denmark)
Hansen, Anders L.; Lund, Erik; Pinho, Silvestre T.
2009-01-01
In this paper a hierarchical FE approach is utilized to simulate delamination in a composite plate loaded in uni-axial compression. Progressive delamination is modelled by use of cohesive interface elements that are automatically embedded. The non-linear problem is solved quasi-statically in which...... the interaction between material degradation and structural instability is solved iteratively. The effect of fibre bridging is studied numerically and in-plane failure is predicted using physically based failure criteria....
Can, Tolga; Wang, Yuan-Fang
2003-01-01
We present a new method for conducting protein structure similarity searches, which improves on the accuracy, robustness, and efficiency of some existing techniques. Our method is grounded in the theory of differential geometry on 3D space curve matching. We generate shape signatures for proteins that are invariant, localized, robust, compact, and biologically meaningful. To improve matching accuracy, we smooth the noisy raw atomic coordinate data with spline fitting. To improve matching efficiency, we adopt a hierarchical coarse-to-fine strategy. We use an efficient hashing-based technique to screen out unlikely candidates and perform detailed pairwise alignments only for a small number of candidates that survive the screening process. Contrary to other hashing based techniques, our technique employs domain specific information (not just geometric information) in constructing the hash key, and hence, is more tuned to the domain of biology. Furthermore, the invariancy, localization, and compactness of the shape signatures allow us to utilize a well-known local sequence alignment algorithm for aligning two protein structures. One measure of the efficacy of the proposed technique is that we were able to discover new, meaningful motifs that were not reported by other structure alignment methods.
Stolbov, Sergey; Zuluaga, Sebastian
2013-02-27
We present here results of our first-principles studies of the sulfur doping effects on the electronic and geometric structures of graphitic carbon nitride (g-C(3)N(4)). Using the ab initio thermodynamics approach combined with some kinetic analysis, we reveal the favorable S-doping configurations. By analyzing the valence charge densities of the doped and undoped systems, we find that sulfur partially donates its p(x)- and p(y)- electrons to the system with some back donation to the S p(z)-states. To obtain an accurate description of the excited electronic states, we calculate the electronic structure of the systems using the GW method. The band gap width calculated for g-C(3)N(4) is found to be equal to 2.7 eV, which is in agreement with experiment. We find the S doping causes a significant narrowing of the gap. Furthermore, the electronic states just above the gap become occupied upon doping, making the material a conductor. Analysis of the projected local density of states provides an insight into the mechanism underlying such changes in the electronic structure of g-C(3)N(4) upon S doping. Based on our results, we propose a possible explanation for the S-doping effect on the photocatalytic properties of g-C(3)N(4) observed in experiments.
CREATING PRODUCT MODELS FROM POINT CLOUD OF CIVIL STRUCTURES BASED ON GEOMETRIC SIMILARITY
Directory of Open Access Journals (Sweden)
N. Hidaka
2015-05-01
Full Text Available The existing civil structures must be maintained in order to ensure their expected lifelong serviceability. Careful rehabilitation and maintenance planning plays a significant role in that effort. Recently, construction information modelling (CIM techniques, such as product models, are increasingly being used to facilitate structure maintenance. Using this methodology, laser scanning systems can provide point cloud data that are used to produce highly accurate and dense representations of civil structures. However, while numerous methods for creating a single surface exist, part decomposition is required in order to create product models consisting of more than one part. This research aims at the development of a surface reconstruction system that utilizes point cloud data efficiently in order to create complete product models. The research proposes using the application of local shape matching to the input point clouds in order to define a set of representative parts. These representative parts are then polygonized and copied to locations where the same types of parts exist. The results of our experiments show that the proposed method can efficiently create product models using input point cloud data.
Blanquart, François; Bataillon, Thomas
2016-06-01
The fitness landscape defines the relationship between genotypes and fitness in a given environment and underlies fundamental quantities such as the distribution of selection coefficient and the magnitude and type of epistasis. A better understanding of variation in landscape structure across species and environments is thus necessary to understand and predict how populations will adapt. An increasing number of experiments investigate the properties of fitness landscapes by identifying mutations, constructing genotypes with combinations of these mutations, and measuring the fitness of these genotypes. Yet these empirical landscapes represent a very small sample of the vast space of all possible genotypes, and this sample is often biased by the protocol used to identify mutations. Here we develop a rigorous statistical framework based on Approximate Bayesian Computation to address these concerns and use this flexible framework to fit a broad class of phenotypic fitness models (including Fisher's model) to 26 empirical landscapes representing nine diverse biological systems. Despite uncertainty owing to the small size of most published empirical landscapes, the inferred landscapes have similar structure in similar biological systems. Surprisingly, goodness-of-fit tests reveal that this class of phenotypic models, which has been successful so far in interpreting experimental data, is a plausible in only three of nine biological systems. More precisely, although Fisher's model was able to explain several statistical properties of the landscapes-including the mean and SD of selection and epistasis coefficients-it was often unable to explain the full structure of fitness landscapes.
Direct atomic structure determination by the inspection of structural phase.
Nakashima, Philip N H; Moodie, Alexander F; Etheridge, Joanne
2013-08-27
A century has passed since Bragg solved the first atomic structure using diffraction. As with this first structure, all atomic structures to date have been deduced from the measurement of many diffracted intensities using iterative and statistical methods. We show that centrosymmetric atomic structures can be determined without the need to measure or even record a diffracted intensity. Instead, atomic structures can be determined directly and quickly from the observation of crystallographic phases in electron diffraction patterns. Furthermore, only a few phases are required to achieve high resolution. This represents a paradigm shift in structure determination methods, which we demonstrate with the moderately complex α-Al2O3. We show that the observation of just nine phases enables the location of all atoms with a resolution of better than 0.1 Å. This level of certainty previously required the measurement of thousands of diffracted intensities.
Zhao, Ting; Xie, Jun; Amat, Fernando; Clack, Nathan; Ahammad, Parvez; Peng, Hanchuan; Long, Fuhui; Myers, Eugene
2011-09-01
Digital reconstruction of neurons from microscope images is an important and challenging problem in neuroscience. In this paper, we propose a model-based method to tackle this problem. We first formulate a model structure, then develop an algorithm for computing it by carefully taking into account morphological characteristics of neurons, as well as the image properties under typical imaging protocols. The method has been tested on the data sets used in the DIADEM competition and produced promising results for four out of the five data sets.
Protein Structure Determination Using Chemical Shifts
DEFF Research Database (Denmark)
Christensen, Anders Steen
In this thesis, a protein structure determination using chemical shifts is presented. The method is implemented in the open source PHAISTOS protein simulation framework. The method combines sampling from a generative model with a coarse-grained force field and an energy function that includes...... chemical shifts. The method is benchmarked on folding simulations of five small proteins. In four cases the resulting structures are in excellent agreement with experimental data, the fifth case fail likely due to inaccuracies in the energy function. For the Chymotrypsin Inhibitor protein, a structure...... is determined using only chemical shifts recorded and assigned through automated processes. The CARMSD to the experimental X-ray for this structure is 1.1. Å. Additionally, the method is combined with very sparse NOE-restraints and evolutionary distance restraints and tested on several protein structures >100...
Florez, Juan Manuel; Negrete, Oscar Andres; Vargas, Patricio; Ross, Caroline A.
2014-03-01
We study a Fe2P-like structured material composed by alternating layers of distorted-Kagome and segmented-triangular lattices. The system is modeled as a stacked Heisenberg structure of mixed AFM/FM couplings, and the magnetothermal properties are calculated by using a Monte Carlo simulations framework. We focus on the question of whether the system could present or not a double-transition-like behavior as a consequence of an intermediate ordered state, which gives rise to a thermal delaying of the spin disorder after the planar 120° ordering of the Kagome layers is already broken. This double transition could be observed, e.g., in Fe2P-like Iron-pnictides if the Fe-triangles behave like an effective spin center. In a more general case however, FM and AFM intra-triangular interactions lead to different magnetic specific heat sceneries, where the observable peaks evidence an opposed behavior as the strength of the couplings increases: FM promotes the shrinking of the paramagnetic-like zone of the phase-diagram; AFM boosts the global spin disorder but also triggers a competition between the canted orderings of the triangular and the Kagome lattices, which is evidenced through a doubly-bifurcated phase-diagram. The authors thank MISTI MIT-Chile. J. M. Florez and P. Vargas thank Fondecyt grants 11130128 and 1130950, and DGIP at UTFSM.
Geometric And Electronic Structure of Methane Adsorbed on a Pt Surface
Energy Technology Data Exchange (ETDEWEB)
Ostrom, H.; Ogasawara, H.; Naslund, L.A.; Andersson, K.; Pettersson, L.G.M.; Nilsson, A.; /Stockholm U. /SLAC, SSRL
2007-11-21
The electronic structure of methane adsorbed on Pt(977) is investigated using angle-resolved x-ray absorption spectroscopy (XAS) in combination with density functional theory spectrum calculations. XAS, which probes the unoccupied states atom specifically, shows the appearance of the symmetry-forbidden gas-phase lowest unoccupied molecular orbital due to s-p rehybridization. In addition new adsorption-induced states appear just above the Fermi level. A systematic investigation, where computed XA spectra are compared with the experiment, indicates elongation of the C-H bond pointing toward the surface to 1.18+/-0.05 Angstroms. The bond elongation arises due to mixing between bonding and antibonding C-H orbitals. Computed charge density difference plots show that no covalent chemical bond is formed between the adsorbate and substrate upon adsorption. The changes in electronic structure arise in order to minimize the Pauli repulsion by polarizing charge away from the surface toward the carbon atom of the methane molecule.
Energy Technology Data Exchange (ETDEWEB)
Raneesh, B. [School of Pure and Applied Physics, Mahatma Gandhi University, Kottayam, Kerala 686 560 (India); Saha, A.; Das, D. [UGC-DAE Consortium for Scientific Research, Kolkata 700 098 (India); Kalarikkal, Nandakumar, E-mail: nkkalarikkal@mgu.ac.in [School of Pure and Applied Physics, Mahatma Gandhi University, Kottayam, Kerala 686 560 (India); Centre for Nanoscience and Nanotechnology, Mahatma Gandhi University, Kottayam, Kerala 686 560 (India)
2013-02-25
Highlights: Black-Right-Pointing-Pointer Nano crystalline multiferroic ErMnO{sub 3} has been synthesized by the sol-gel method. Black-Right-Pointing-Pointer Significant size effect of antiferromagnetic transition in ErMnO{sub 3} nanoparticles was demonstrated by the ({chi}-T) magnetic measurements. Black-Right-Pointing-Pointer Indications of weak ferromagnetism in the form of a narrow hysteresis loop at 5 K. Black-Right-Pointing-Pointer A very weak magneto electric effect which was detected by a dynamic lock-in amplifier technique. - Abstract: Single phase hexagonal nanocrystalline ErMnO{sub 3} has been synthesized by the sol-gel method to study their structural and magnetic properties. Rietveld refinement of the X-ray powder diffraction data shows that the sample is single phase and crystallized in a hexagonal structure belonging to the P6{sub 3}cm space group. The magnetic characterization indicates that antiferromagnetic ordering of the Mn sublattice occurs at T{sub N} = 65 K. Indications of weak ferromagnetism in the form of a narrow hysteresis loop at 5 K and a very weak magnetoelectric (ME) coupling in ErMnO{sub 3} nanoparticles are attributed to intrinsic effects.
Simple approach for ranking structure determining residues.
Luna-Martínez, Oscar D; Vidal-Limón, Abraham; Villalba-Velázquez, Miryam I; Sánchez-Alcalá, Rosalba; Garduño-Juárez, Ramón; Uversky, Vladimir N; Becerril, Baltazar
2016-01-01
Mutating residues has been a common task in order to study structural properties of the protein of interest. Here, we propose and validate a simple method that allows the identification of structural determinants; i.e., residues essential for preservation of the stability of global structure, regardless of the protein topology. This method evaluates all of the residues in a 3D structure of a given globular protein by ranking them according to their connectivity and movement restrictions without topology constraints. Our results matched up with sequence-based predictors that look up for intrinsically disordered segments, suggesting that protein disorder can also be described with the proposed methodology.
Simple approach for ranking structure determining residues
Directory of Open Access Journals (Sweden)
Oscar D. Luna-Martínez
2016-06-01
Full Text Available Mutating residues has been a common task in order to study structural properties of the protein of interest. Here, we propose and validate a simple method that allows the identification of structural determinants; i.e., residues essential for preservation of the stability of global structure, regardless of the protein topology. This method evaluates all of the residues in a 3D structure of a given globular protein by ranking them according to their connectivity and movement restrictions without topology constraints. Our results matched up with sequence-based predictors that look up for intrinsically disordered segments, suggesting that protein disorder can also be described with the proposed methodology.
Chae, Eun Jung; Akcabay, Deniz Tolga; Young, Yin Lu
2013-11-01
There is an increasing interest to use innovative passive/active flexible lifting surfaces to take advantage of the fluid-structure interaction (FSI) response to improve performance or harvest energy. However, design and testing of flexible lifting surfaces are quite complicated, particularly for lightweight structures in a dense, viscous fluid. The objectives of this work are to (1) investigate the influence of varying fluid, material, and geometric parameters on the FSI response and stability boundaries, and (2) to develop generic parametric maps to facilitate the design of flexible lifting surfaces In particular, the focus is on the influence of solid-to-fluid density ratio, Reynolds number, relative stiffness ratio, and relative excitation frequency ratio on the FSI response and static/dynamic divergence and flutter stability boundaries. The results show that the governing failure mode transitions from flutter to dynamic divergence to static divergence when the solid-to-fluid added mass ratio decreases. In addition, classic linear potential theory is severely under-conservative in predicting the flutter boundary, and cannot predict the transition to dynamic divergence for cases in the low mass ratio regimes due to the strong nonlinear, viscous FSI response that develops when the fluid forces are comparable or greater than the solid forces. The Office of Naval Research (Grant no. N00014-11-1-0833); the National Research Foundation of Korea (GCRC-SOP Grant no. 2012-0004783).
Capital Structure Determinants and Governance Structure Variety in Franchising
T. Jiang (Tao)
2009-01-01
textabstractThis thesis investigates two questions: the determinants of capital structure in franchising and its subsequent impact on the franchise financing decisions; and the efficient governance structure choice in franchising. We posit that firms franchise in order to benefit from the reduced fr
Capital Structure Determinants and Governance Structure Variety in Franchising
T. Jiang (Tao)
2009-01-01
textabstractThis thesis investigates two questions: the determinants of capital structure in franchising and its subsequent impact on the franchise financing decisions; and the efficient governance structure choice in franchising. We posit that firms franchise in order to benefit from the reduced fr
Bayro-Corrochano, Eduardo; Vazquez-Santacruz, Eduardo; Moya-Sanchez, Eduardo; Castillo-Munis, Efrain
2016-10-01
This paper presents the design of radial basis function geometric bioinspired networks and their applications. Until now, the design of neural networks has been inspired by the biological models of neural networks but mostly using vector calculus and linear algebra. However, these designs have never shown the role of geometric computing. The question is how biological neural networks handle complex geometric representations involving Lie group operations like rotations. Even though the actual artificial neural networks are biologically inspired, they are just models which cannot reproduce a plausible biological process. Until now researchers have not shown how, using these models, one can incorporate them into the processing of geometric computing. Here, for the first time in the artificial neural networks domain, we address this issue by designing a kind of geometric RBF using the geometric algebra framework. As a result, using our artificial networks, we show how geometric computing can be carried out by the artificial neural networks. Such geometric neural networks have a great potential in robot vision. This is the most important aspect of this contribution to propose artificial geometric neural networks for challenging tasks in perception and action. In our experimental analysis, we show the applicability of our geometric designs, and present interesting experiments using 2-D data of real images and 3-D screw axis data. In general, our models should be used to process different types of inputs, such as visual cues, touch (texture, elasticity, temperature), taste, and sound. One important task of a perception-action system is to fuse a variety of cues coming from the environment and relate them via a sensor-motor manifold with motor modules to carry out diverse reasoned actions.
Chisolm, Eric
2012-01-01
This is an introduction to geometric algebra, an alternative to traditional vector algebra that expands on it in two ways: 1. In addition to scalars and vectors, it defines new objects representing subspaces of any dimension. 2. It defines a product that's strongly motivated by geometry and can be taken between any two objects. For example, the product of two vectors taken in a certain way represents their common plane. This system was invented by William Clifford and is more commonly known as Clifford algebra. It's actually older than the vector algebra that we use today (due to Gibbs) and includes it as a subset. Over the years, various parts of Clifford algebra have been reinvented independently by many people who found they needed it, often not realizing that all those parts belonged in one system. This suggests that Clifford had the right idea, and that geometric algebra, not the reduced version we use today, deserves to be the standard "vector algebra." My goal in these notes is to describe geometric al...
Membrane protein structure determination in membrana.
Ding, Yi; Yao, Yong; Marassi, Francesca M
2013-09-17
The two principal components of biological membranes, the lipid bilayer and the proteins integrated within it, have coevolved for specific functions that mediate the interactions of cells with their environment. Molecular structures can provide very significant insights about protein function. In the case of membrane proteins, the physical and chemical properties of lipids and proteins are highly interdependent; therefore structure determination should include the membrane environment. Considering the membrane alongside the protein eliminates the possibility that crystal contacts or detergent molecules could distort protein structure, dynamics, and function and enables ligand binding studies to be performed in a natural setting. Solid-state NMR spectroscopy is compatible with three-dimensional structure determination of membrane proteins in phospholipid bilayer membranes under physiological conditions and has played an important role in elucidating the physical and chemical properties of biological membranes, providing key information about the structure and dynamics of the phospholipid components. Recently, developments in the recombinant expression of membrane proteins, sample preparation, pulse sequences for high-resolution spectroscopy, radio frequency probes, high-field magnets, and computational methods have enabled a number of membrane protein structures to be determined in lipid bilayer membranes. In this Account, we illustrate solid-state NMR methods with examples from two bacterial outer membrane proteins (OmpX and Ail) that form integral membrane β-barrels. The ability to measure orientation-dependent frequencies in the solid-state NMR spectra of membrane-embedded proteins provides the foundation for a powerful approach to structure determination based primarily on orientation restraints. Orientation restraints are particularly useful for NMR structural studies of membrane proteins because they provide information about both three-dimensional structure
Advances on surface structural determination by LEED
Energy Technology Data Exchange (ETDEWEB)
Soares, Edmar A; De Carvalho, Vagner E [Departamento de Fisica, ICEX, Universidade Federal de Minas Gerais, 31270-090, Belo Horizonte, MG (Brazil); De Castilho, Caio M C, E-mail: edmar@fisica.ufmg.br [Grupo de Fisica de SuperfIcies e Materiais, Instituto de Fisica and Instituto Nacional de Ciencia e Tecnologia em Energia e Ambiente (CIENAM)INCT-E and A, Universidade Federal da Bahia, Campus Universitario da Federacao, 40170-115, Salvador, BA (Brazil)
2011-08-03
In the last 40 years, low energy electron diffraction (LEED) has proved to be the most reliable quantitative technique for surface structural determination. In this review, recent developments related to the theory that gives support to LEED structural determination are discussed under a critical analysis of the main theoretical approximation-the muffin-tin calculation. The search methodologies aimed at identifying the best matches between theoretical and experimental intensity versus voltage curves are also considered, with the most recent procedures being reviewed in detail. (topical review)
Advances on surface structural determination by LEED.
Soares, Edmar A; de Castilho, Caio M C; de Carvalho, Vagner E
2011-08-03
In the last 40 years, low energy electron diffraction (LEED) has proved to be the most reliable quantitative technique for surface structural determination. In this review, recent developments related to the theory that gives support to LEED structural determination are discussed under a critical analysis of the main theoretical approximation-the muffin-tin calculation. The search methodologies aimed at identifying the best matches between theoretical and experimental intensity versus voltage curves are also considered, with the most recent procedures being reviewed in detail.
Protein Structure Determination Using Chemical Shifts
DEFF Research Database (Denmark)
Christensen, Anders Steen
In this thesis, a protein structure determination using chemical shifts is presented. The method is implemented in the open source PHAISTOS protein simulation framework. The method combines sampling from a generative model with a coarse-grained force field and an energy function that includes...... chemical shifts. The method is benchmarked on folding simulations of five small proteins. In four cases the resulting structures are in excellent agreement with experimental data, the fifth case fail likely due to inaccuracies in the energy function. For the Chymotrypsin Inhibitor protein, a structure...
Eon, Jean-Guillaume
2011-01-01
Crystal-structure topologies, represented by periodic nets, are described by labelled quotient graphs (or voltage graphs). Because the edge space of a finite graph is the direct sum of its cycle and co-cycle spaces, a Euclidian representation of the derived periodic net is provided by mapping a basis of the cycle and co-cycle spaces to a set of real vectors. The mapping is consistent if every cycle of the basis is mapped on its own net voltage. The sum of all outgoing edges at every vertex may be chosen as a generating set of the co-cycle space. The embedding maps the cycle space onto the lattice L. By analogy, the concept of the co-lattice L* is defined as the image of the generators of the co-cycle space; a co-lattice vector is proportional to the distance vector between an atom and the centre of gravity of its neighbours. The pair (L, L*) forms a complete geometric descriptor of the embedding, generalizing the concept of barycentric embedding. An algebraic expression permits the direct calculation of fractional coordinates. Non-zero co-lattice vectors allow nets with collisions, displacive transitions etc. to be dealt with. The method applies to nets of any periodicity and dimension, be they crystallographic nets or not. Examples are analyzed: α-cristobalite, the seven unstable 3-periodic minimal nets etc.
Representing Personal Determinants in Causal Structures.
Bandura, Albert
1984-01-01
Responds to Staddon's critique of the author's earlier article and addresses issues raised by Staddon's (1984) alternative models of causality. The author argues that it is not the formalizability of causal processes that is the issue but whether cognitive determinants of behavior are reducible to past stimulus inputs in causal structures.…
Hayasi, Ryoei; Masuda, Yoshiharu; Hashimoto, Shozo; Kuriyama, Shinhou
2008-06-01
Experimental studies have been conducted using the dynamic photoelastic technique combined with a strain gauge to investigate geometric effects on stress wave propagation in axially impacted epoxy resins of plate-like structure. Dynamic photoelasticity provides a means of visualizing the stress wave field inside a solid. A device that triggers the generation of stress waves by direct projectile impact is used to conduct high-speed photoelasticity and strain gauge measurements. This triggering is achieved by an electrical connection between projectile and sample. The geometric effects of the width-to-wavelength ratio on the propagation speed and attenuation coefficient of stress waves were analyzed for isotropic rectangular rods of different width-to-thickness ratios, the thickness being the same in each case. The experimental results for stress wave speed as a function of width-to-wavelength ratio are in reasonable agreement with theoretical predictions based on a modified Love's equation involving the geometric effects due to lateral inertia.
Crystal structure of meteoritic schreibersites: determination of absolute structure
Skála, Roman; Císařová, Ivana
Minerals of the schreibersite nickelphosphide series (Fe,Ni)3P crystallize in the non-centrosymmetric space group Ibar 4. As a consequence, they can possess two different spatial arrangements of the constituting atoms within the unit cell, related by the inversion symmetry operation. Here, we present the crystal structure refinements from single crystal X-ray diffraction data for schreibersite grains from iron meteorites Acuña, Carlton, Hex River Mts. (three different crystals), Odessa (two different crystals), Sikhote Alin, and Toluca aiming for the determination of the absolute structure of the examined crystals. The crystals studied cover the composition range from 58 mol% to 80 mol% Fe3P end-member. Unit-cell parameter a and volume of the unit cell V, as well as certain topological structural parameters tightly correlate with Fe3P content. Unit-cell parameter c, on the other hand, does not show such strong correlation. Eight of the nine crystal structure refinements allowed unambiguous absolute structure assignment. The single crystal extracted from Toluca is, however, of poor quality and consequently the structure refinement did not provide as good results as the rest of the materials. Also, this crystal has only weak inversion distinguishing power to provide unequivocal absolute structure determination. Six of the eight unambiguous absolute structure determinations indicated inverted atomic arrangement compared to that reported in earlier structure refinements (here called standard). Only two grains, one taken from Odessa iron and the other from the Hex River Mts. meteorite, reveal the dominance of standard crystal structure setting.
Determining the size-dependent structure of ligand-free gold-cluster ions.
Schooss, Detlef; Weis, Patrick; Hampe, Oliver; Kappes, Manfred M
2010-03-28
Ligand-free metal clusters can be prepared over a wide size range, but only in comparatively small amounts. Determining their size-dependent properties has therefore required the development of experimental methods that allow characterization of sample sizes comprising only a few thousand mass-selected particles under well-defined collision-free conditions. In this review, we describe the application of these methods to the geometric structural determination of Au(n)(+) and Au(n)(-) with n = 3-20. Geometries were assigned by comparing experimental data, primarily from ion-mobility spectrometry and trapped ion electron diffraction, to structural models from quantum chemical calculations.
Sheng, Xian-Lei; Yan, Qing-Bo; Zheng, Qing-Rong; Su, Gang
2009-11-14
Based on ab initio calculations, we have studied the geometrical, electronic properties and chemical bonding of boron fullerenes B(32+8k) (0 cubic (sc), face-centered cubic (fcc), body-centered cubic (bcc), and body-centered tetragonal (bct) structures, where the bct phase is observed to be the most stable. Electronic structure calculations reveal that the sc, fcc and bcc phases of B(32) solids are metallic, but the bct phase is a semimetal.
Geometric systematic prostate biopsy.
Chang, Doyoung; Chong, Xue; Kim, Chunwoo; Jun, Changhan; Petrisor, Doru; Han, Misop; Stoianovici, Dan
2017-04-01
The common sextant prostate biopsy schema lacks a three-dimensional (3D) geometric definition. The study objective was to determine the influence of the geometric distribution of the cores on the detection probability of prostate cancer (PCa). The detection probability of significant (>0.5 cm(3)) and insignificant (geometric distribution of the cores was optimized to maximize the probability of detecting significant cancer for various prostate sizes (20-100cm(3)), number of biopsy cores (6-40 cores) and biopsy core lengths (14-40 mm) for transrectal and transperineal biopsies. The detection of significant cancer can be improved by geometric optimization. With the current sextant biopsy, up to 20% of tumors may be missed at biopsy in a 20 cm(3) prostate due to the schema. Higher number and longer biopsy cores are required to sample with an equal detection probability in larger prostates. Higher number of cores increases both significant and insignificant tumor detection probability, but predominantly increases the detection of insignificant tumors. The study demonstrates mathematically that the geometric biopsy schema plays an important clinical role, and that increasing the number of biopsy cores is not necessarily helpful.
Simultaneous determination of protein structure and dynamics
DEFF Research Database (Denmark)
Lindorff-Larsen, Kresten; Best, Robert B.; DePristo, M. A.
2005-01-01
We present a protocol for the experimental determination of ensembles of protein conformations that represent simultaneously the native structure and its associated dynamics. The procedure combines the strengths of nuclear magnetic resonance spectroscopy-for obtaining experimental information...... at the atomic level about the structural and dynamical features of proteins-with the ability of molecular dynamics simulations to explore a wide range of protein conformations. We illustrate the method for human ubiquitin in solution and find that there is considerable conformational heterogeneity throughout...... the protein structure. The interior atoms of the protein are tightly packed in each individual conformation that contributes to the ensemble but their overall behaviour can be described as having a significant degree of liquid-like character. The protocol is completely general and should lead to significant...
Determinants of the detrital arthropod community structure
DEFF Research Database (Denmark)
Lessard, J.P.; Sackett, Tara E.; Reynolds, William N.;
2011-01-01
Understanding the factors that shape community structure, and whether those factors vary geographically, has a long history in ecology. Because the abiotic environment often varies in predictable ways along elevational gradients, montane systems are ideal to study geographic variation in the dete......Understanding the factors that shape community structure, and whether those factors vary geographically, has a long history in ecology. Because the abiotic environment often varies in predictable ways along elevational gradients, montane systems are ideal to study geographic variation...... in the determinants of community structure. In this study, we first examined the relative importance of environmental gradients, microclimate, and food resources in driving spatial variation in the structure of detrital communities in forests of the southeastern USA. Then, in order to assess whether the determinants...... for the effect of climatic variation along the elevational gradient, food resource addition and microclimate alteration influenced the richness and abundance of some taxa. However, the effect of food resource addition and microclimate alteration on the richness and abundance of arthropods did not vary...
Tran, Van Tan; Tran, Quoc Tri
2016-05-26
The B3LYP functional and CASPT2 method have been applied to investigate the geometrical and electronic structures of η(2)-(S2)MnS(-/0), η(2)-(S3)Mn(-/0), and MnS3(-/0) isomers of MnS3(-/0) clusters. The ground state of the anionic cluster is computed to be the (5)B2 of η(2)-(S2)MnS(-) isomer, whereas that of the anionic cluster is calculated to be the (4)B1 of the same isomer. The photoelectron spectrum of MnS3(-) cluster is interpreted by electron detachment processes from the most stable η(2)-(S2)MnS(-) and from the metastable η(2)-(S3)Mn(-) and MnS3(-) isomers. The first and second bands with low intensities are, respectively, attributed to the (7)A' → (6)A' and (7)A' → (8)A' transitions within the η(2)-(S3)Mn(-/0) isomers. The third band with the highest intensity in the spectrum can be assigned to the (5)B2 → (4)B1, (5)B2 → (6)B1, and (5)B2 → (4)A2 transitions within the most stable η(2)-(S2)MnS(-/0) isomers, the (3)B1 → (2)A1 transition within the metastable MnS3(-/0) isomers, and the (7)A' → 3(6)A' transition within the metastable η(2)-(S3)Mn(-/0) isomers. Because the η(2)-(S2)MnS(-) is computed to be the most stable isomer of the MnS3(-) cluster, we believe that the highest intensity third band in the spectrum is mainly the result of electron detachments from this isomer.
Lombeida, Wagner O; Rubio, Fernando; Levy, Luis W
2016-11-01
A combined spectrophotometric-LC method is described for the determination of total lutein and zeaxanthin ester content in carotenoid ester concentrates, including their main geometrical isomers. The concept of composite-specific absorbance is introduced for this purpose. The method is applicable to carotenoid ester concentrates used as ingredients in oil suspensions and dosage forms. The sample is dissolved in a hexane-2-propanol mixture (95 + 5, v/v) for spectrophotometric measurement at a maximum absorption of ~445 nm. Subsequently, in parallel, a sample is saponified and chromatographed on a normal-phase HPLC column to determine the relative percentage profile of the main geometrical isomers of both carotenoid esters. This, in turn, is used to calculate the composite-specific absorbance of the sample for the final calculation of results. The method, which solely uses reference standards to validate chromatographic conditions, avoids the common error of applying the specific absorbance of only the trans isomer for the calculation of total carotenoid content when cis isomers are present.
Directory of Open Access Journals (Sweden)
Francisco Casesnoves
2014-08-01
Full Text Available Purpose: Static wedge filters (WF are commonly used in radiation therapy, forward and/or inverse planning. We calculated the exact 2D/3D geometrical pathway of the photon-beam through the usual alloy WF, in order to get a better dose related to the beam intensity attenuation factor(s, after the beam has passed through the WF. The objective was to provide general formulation into the Anisotropic Analytical Algorithm (AAA model coordinates system (depending on collimator/wedge angles that also can be applied to other models. Additionally, second purpose of this study was to develop integral formulation for 3D wedge exponential factor with statistical approximations, with introduction for the limit angle/conformal wedge.Methods: The radiotherapy model used to develop this mathematical task is the classical superposition-convolution algorithm, AAA (developed by Ulmer and Harder. We worked with optimal geometrical approximations to make the computational IMRT calculations quicker/reduce the planning-system time. Analytic geometry/computational-techniques to carry out simulations (for standard wedges are detailed/developed sharply. Integral developments/integral-statistical approximations are explained. Beam-divergence limit Angle for optimal wedge filtration formulas is calculated/sketched, with geometrical approximations. Fundamental trigonometry is used for this purpose.Results: Extent simulation tables for WF of 15º, 30º, 45º, and 60º are shown with errors. As a result, it is possible to determine the best individual treatment dose distribution for each patient. We presented these basic simulations/numerical examples for standard manufacturing WF of straight sloping surface, to check the accuracy/errors of the calculations. Simulations results give low RMS/Relative Error values (formulated for WF of 15º, 30º, 45º, and 60º.Conclusion: We obtained a series of formulas of analytic geometry for WF that can be applied for any particular dose
Pragmatic geometric model evaluation
Pamer, Robert
2015-04-01
Quantification of subsurface model reliability is mathematically and technically demanding as there are many different sources of uncertainty and some of the factors can be assessed merely in a subjective way. For many practical applications in industry or risk assessment (e. g. geothermal drilling) a quantitative estimation of possible geometric variations in depth unit is preferred over relative numbers because of cost calculations for different scenarios. The talk gives an overview of several factors that affect the geometry of structural subsurface models that are based upon typical geological survey organization (GSO) data like geological maps, borehole data and conceptually driven construction of subsurface elements (e. g. fault network). Within the context of the trans-European project "GeoMol" uncertainty analysis has to be very pragmatic also because of different data rights, data policies and modelling software between the project partners. In a case study a two-step evaluation methodology for geometric subsurface model uncertainty is being developed. In a first step several models of the same volume of interest have been calculated by omitting successively more and more input data types (seismic constraints, fault network, outcrop data). The positions of the various horizon surfaces are then compared. The procedure is equivalent to comparing data of various levels of detail and therefore structural complexity. This gives a measure of the structural significance of each data set in space and as a consequence areas of geometric complexity are identified. These areas are usually very data sensitive hence geometric variability in between individual data points in these areas is higher than in areas of low structural complexity. Instead of calculating a multitude of different models by varying some input data or parameters as it is done by Monte-Carlo-simulations, the aim of the second step of the evaluation procedure (which is part of the ongoing work) is to
DEFF Research Database (Denmark)
Lee, Daniel Sang-Hoon; Naboni, Emanuele
2017-01-01
with light, sound and thermal conditions. It is considered that the characteristics of interferences would have close relationship with material and geometrical properties of the soffits; especially when the soffits are other than flat form. In the current investigation the relationship between the thermal......-sectioned beams. However, both flange and web are curved vertically for the required bending and shear capacity of the sections. At the same time, the web is also curved horizontally for increased shear capacities. In the research, both the vertical and horizontal geometrical parameters are varied to observe...
Lin, Erica; Li, Yaning; Ortiz, Christine; Boyce, Mary C.
2014-12-01
Geometrically structured interfaces in nature possess enhanced, and often surprising, mechanical properties, and provide inspiration for materials design. This paper investigates the mechanics of deformation and failure mechanisms of suture interface designs through analytical models and experiments on 3D printed polymer physical prototypes. Suture waveforms with generalized trapezoidal geometries (trapezoidal, rectangular, anti-trapezoidal, and triangular) are studied and characterized by several important geometric parameters: the presence or absence of a bonded tip region, the tip angle, and the geometry. It is shown that a wide range (in some cases as great as an order of magnitude) in stiffness, strength, and toughness is achievable dependent on tip bonding, tip angle, and geometry. Suture interfaces with a bonded tip region exhibit a higher initial stiffness due to the greater load bearing by the skeletal teeth, a double peak in the stress-strain curve corresponding to the failure of the bonded tip and the failure of the slanted interface region or tooth, respectively, and an additional failure and toughening mechanism due to the failure of the bonded tip. Anti-trapezoidal geometries promote the greatest amplification of properties for suture interfaces with a bonded tip due the large tip interface area. The tip angle and geometry govern the stress distributions in the teeth and the ratio of normal to shear stresses in the interfacial layers, which together determine the failure mechanism of the interface and/or the teeth. Rectangular suture interfaces fail by simple shearing of the interfaces. Trapezoidal and triangular suture interfaces fail by a combination of shear and tensile normal stresses in the interface, leading to plastic deformation, cavitation events, and subsequent stretching of interface ligaments with mostly elastic deformation in the teeth. Anti-trapezoidal suture interfaces with small tip angles have high stress concentrations in the teeth
Geometric Mechanics of Periodic Pleated Origami
Wei, Zhiyan; Dudte, Levi; Liang, Haiyi; Mahadevan, L
2012-01-01
Origami is the archetype of a structural material with unusual mechanical properties that arise almost exclusively from the geometry of its constituent folds and forms the basis for mechanical metamaterials with an extreme deformation response. Here we consider a simple periodically folded structure Miura-ori, which is composed of identical unit cells of mountain and valley folds with four-coordinated ridges, de?fined completely by 2 angles and 2 lengths. We use the geometrical properties of a Miura-ori plate to characterize its elastic response to planar and non-planar piece- wise isometric deformations and calculate the two-dimensional stretching and bending response of a Miura-ori sheet, and show that the in-plane and out-of-plane Poisson's ratios are equal in magnitude, but opposite in sign. Our geometric approach also allows us to solve the inverse design problem of determining the geometric parameters that achieve the optimal geometric and mechanical response of such structures.
Huang, Huajun; Xiang, Chunling; Zeng, Canjun; Ouyang, Hanbin; Wong, Kelvin Kian Loong; Huang, Wenhua
2015-12-01
We improved the geometrical modeling procedure for fast and accurate reconstruction of orthopedic structures. This procedure consists of medical image segmentation, three-dimensional geometrical reconstruction, and assignment of material properties. The patient-specific orthopedic structures reconstructed by this improved procedure can be used in the virtual surgical planning, 3D printing of real orthopedic structures and finite element analysis. A conventional modeling consists of: image segmentation, geometrical reconstruction, mesh generation, and assignment of material properties. The present study modified the conventional method to enhance software operating procedures. Patient's CT images of different bones were acquired and subsequently reconstructed to give models. The reconstruction procedures were three-dimensional image segmentation, modification of the edge length and quantity of meshes, and the assignment of material properties according to the intensity of gravy value. We compared the performance of our procedures to the conventional procedures modeling in terms of software operating time, success rate and mesh quality. Our proposed framework has the following improvements in the geometrical modeling: (1) processing time: (femur: 87.16 ± 5.90 %; pelvis: 80.16 ± 7.67 %; thoracic vertebra: 17.81 ± 4.36 %; P < 0.05); (2) least volume reduction (femur: 0.26 ± 0.06 %; pelvis: 0.70 ± 0.47, thoracic vertebra: 3.70 ± 1.75 %; P < 0.01) and (3) mesh quality in terms of aspect ratio (femur: 8.00 ± 7.38 %; pelvis: 17.70 ± 9.82 %; thoracic vertebra: 13.93 ± 9.79 %; P < 0.05) and maximum angle (femur: 4.90 ± 5.28 %; pelvis: 17.20 ± 19.29 %; thoracic vertebra: 3.86 ± 3.82 %; P < 0.05). Our proposed patient-specific geometrical modeling requires less operating time and workload, but the orthopedic structures were generated at a higher rate of success as compared with the conventional method. It is expected to benefit the surgical planning of orthopedic
Perspective: Geometrically frustrated assemblies
Grason, Gregory M.
2016-09-01
This perspective will overview an emerging paradigm for self-organized soft materials, geometrically frustrated assemblies, where interactions between self-assembling elements (e.g., particles, macromolecules, proteins) favor local packing motifs that are incompatible with uniform global order in the assembly. This classification applies to a broad range of material assemblies including self-twisting protein filament bundles, amyloid fibers, chiral smectics and membranes, particle-coated droplets, curved protein shells, and phase-separated lipid vesicles. In assemblies, geometric frustration leads to a host of anomalous structural and thermodynamic properties, including heterogeneous and internally stressed equilibrium structures, self-limiting assembly, and topological defects in the equilibrium assembly structures. The purpose of this perspective is to (1) highlight the unifying principles and consequences of geometric frustration in soft matter assemblies; (2) classify the known distinct modes of frustration and review corresponding experimental examples; and (3) describe outstanding questions not yet addressed about the unique properties and behaviors of this broad class of systems.
Transmuted Complementary Weibull Geometric Distribution
Directory of Open Access Journals (Sweden)
Ahmed Z. A fify
2014-12-01
Full Text Available This paper provides a new generalization of the complementary Weibull geometric distribution that introduced by Tojeiro et al. (2014, using the quadratic rank transmutation map studied by Shaw and Buckley (2007. The new distribution is referred to as transmuted complementary Weibull geometric distribution (TCWGD. The TCWG distribution includes as special cases the complementary Weibull geometric distribution (CWGD, complementary exponential geometric distribution(CEGD,Weibull distribution (WD and exponential distribution (ED. Various structural properties of the new distribution including moments, quantiles, moment generating function and RØnyi entropy of the subject distribution are derived. We proposed the method of maximum likelihood for estimating the model parameters and obtain the observed information matrix. A real data set are used to compare the exibility of the transmuted version versus the complementary Weibull geometric distribution.
Directory of Open Access Journals (Sweden)
Mariusz Belka
Full Text Available A set of 15 new sulphonamide derivatives, presenting antitumor activity have been subjected to a metabolic stability study. The results showed that besides products of biotransformation, some additional peaks occurred in chromatograms. Tandem mass spectrometry revealed the same mass and fragmentation pathway, suggesting that geometric isomerization occurred. Thus, to support this hypothesis, quantitative structure-retention relationships were applied. Human liver microsomes were used as an in vitro model of metabolism. The biotransformation reactions were tracked by liquid chromatography assay and additionally, fragmentation mass spectra were recorded. In silico molecular modeling at a semi-empirical level was conducted as a starting point for molecular descriptor calculations. A quantitative structure-retention relationship model was built applying multiple linear regression based on selected three-dimensional descriptors. The studied compounds revealed high metabolic stability, with a tendency to form hydroxylated biotransformation products. However, significant chemical instability in conditions simulating human body fluids was noticed. According to literature and MS data geometrical isomerization was suggested. The developed in sillico model was able to describe the relationship between the geometry of isomer pairs and their chromatographic retention properties, thus it supported the hypothesis that the observed pairs of peaks are most likely geometric isomers. However, extensive structural investigations are needed to fully identify isomers' geometry. An effort to describe MS fragmentation pathways of novel chemical structures is often not enough to propose structures of potent metabolites and products of other chemical reactions that can be observed in compound solutions at early drug discovery studies. The results indicate that the relatively non-expensive and not time- and labor-consuming in sillico approach could be a good supportive
Artin, E
2011-01-01
This classic text, written by one of the foremost mathematicians of the 20th century, is now available in a low-priced paperback edition. Exposition is centered on the foundations of affine geometry, the geometry of quadratic forms, and the structure of the general linear group. Context is broadened by the inclusion of projective and symplectic geometry and the structure of symplectic and orthogonal groups.
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J. Golenia
2004-01-01
Full Text Available The structure properties of multidimensional Delsarte transmutation operators in parametric functional spaces are studied by means of differential-geometric tools. It is shown that kernels of the corresponding integral operator expressions depend on the topological structure of related homological cycles in the coordinate space. As a natural realization of the construction presented we build pairs of Lax type commutive differential operator expressions related via a Darboux-Backlund transformation having a lot of applications in soliton theory. Some results are also sketched concerning theory of Delsarte transmutation operators for affine polynomial pencils of multidimensional differential operators.
Structure determination by X-ray crystallography
Ladd, M F C
1977-01-01
Crystallography may be described as the science of the structure of materi als, using this word in its widest sense, and its ramifications are apparent over a broad front of current scientific endeavor. It is not surprising, therefore, to find that most universities offer some aspects of crystallography in their undergraduate courses in the physical sciences. It is the principal aim of this book to present an introduction to structure determination by X-ray crystal lography that is appropriate mainly to both final-year undergraduate studies in crystallography, chemistry, and chemical physics, and introductory post graduate work in this area of crystallography. We believe that the book will be of interest in other disciplines, such as physics, metallurgy, biochemistry, and geology, where crystallography has an important part to play. In the space of one book, it is not possible either to cover all aspects of crystallography or to treat all the subject matter completely rigorously. In particular, certain ...
Crystal structure determination of Jatrorrhizine chloride
Institute of Scientific and Technical Information of China (English)
LEI XianRong; YANG JianHua; LIN Xiang; DAI Qin; CHENG Qiang; GUO LingHong; LI Hui
2009-01-01
Optimum resolution data of powder X-ray diffraction (PXRD) for Jatrorrhizine (Jat) were collected by an X' Pert Pro MPD diffractometer with an X'celerator detector under the stepwise scanning condition as 8.255 ms and 0.00836°per step,2θrange of 50°-80° and total scanning period of 8-10 min. Indexing of the crystal system and a search of the space group from the powder X-ray diffraction data were conducted by the computational crystallography method. The pilot crystal models of Jat were globally optimized with Monte Carlo method and then refined with the Rietveld method. In parallel with PXRD test,single crystals of Jat were cultured in an aqueous solution by a slow-decreasing temperature method,then its crystal structure was determined by single crystal X-ray diffraction (SCXRD). Both crystal structures from PXRD and SCXRD are identical. The results show that the crystal structure of Jat belongs to a monoclinic system and the space group P21/c. The parameters of cell dimensions from PXRD are a=7.69(A),b= 12.55(A),c=20.89(A),β=106.53°,Z=4,and V=1933.4(A)3,meanwhile the parameters from SCXRD are a=7.72(A),b=12.61(A),c=20.99(A),β=106.38°,Z=4,and V=1961.3(A)3.
Bootstrap Percolation on Random Geometric Graphs
Bradonjić, Milan
2012-01-01
Bootstrap percolation has been used effectively to model phenomena as diverse as emergence of magnetism in materials, spread of infection, diffusion of software viruses in computer networks, adoption of new technologies, and emergence of collective action and cultural fads in human societies. It is defined on an (arbitrary) network of interacting agents whose state is determined by the state of their neighbors according to a threshold rule. In a typical setting, bootstrap percolation starts by random and independent "activation" of nodes with a fixed probability $p$, followed by a deterministic process for additional activations based on the density of active nodes in each neighborhood ($\\th$ activated nodes). Here, we study bootstrap percolation on random geometric graphs in the regime when the latter are (almost surely) connected. Random geometric graphs provide an appropriate model in settings where the neighborhood structure of each node is determined by geographical distance, as in wireless {\\it ad hoc} ...
Geometric symmetries in light nuclei
Bijker, Roelof
2016-01-01
The algebraic cluster model is is applied to study cluster states in the nuclei 12C and 16O. The observed level sequences can be understood in terms of the underlying discrete symmetry that characterizes the geometrical configuration of the alpha-particles, i.e. an equilateral triangle for 12C, and a regular tetrahedron for 16O. The structure of rotational bands provides a fingerprint of the underlying geometrical configuration of alpha-particles.
1985-07-26
taatprsenedanIninti~9 on to algorithm and data structures of general interest T. Ottmann introduced the field ofAcomputational geometry;wIth a talk on geometric...to Algorithms and Data Structures, II; Tuesday: 9. 00 - 11. 00 T. Ottmann : Geometric Algorithms in the Plane, I; 11. 30 - 12. 30 F. Luccio: Visibility... OTTMANN Thomas, Professor Universit4t Karlsruhe Inst. f . Angewandte In f rinat i k Postfach h390 7519 Karlsruhe Western Germany PREPARATA Franco
Meier, Christoph; Wall, Wolfgang A; Popp, Alexander
2016-01-01
Recently, the authors have proposed a novel all-angle beam contact (ABC) formulation that combines the advantages of existing point and line contact models in a variationally consistent manner. However, the ABC formulation has so far only been applied in combination with a special torsion-free beam model, which yields a very simple and efficient finite element formulation, but which is restricted to initially straight beams with isotropic cross-sections. In order to abstain from these restrictions, the current work combines the ABC formulation with a geometrically exact Kirchhoff-Love beam element formulation that is capable of treating even the most general cases of slender beam problems in terms of initial geometry and external loads. While the neglect of shear deformation that is inherent to this formulation has been shown to provide considerable numerical advantages in the range of high beam slenderness ratios, alternative shear-deformable beam models are required for examples with thick beams. The curren...
Geometric constraint solving with geometric transformation
Institute of Scientific and Technical Information of China (English)
无
2001-01-01
This paper proposes two algorithms for solving geometric constraint systems. The first algorithm is for constrained systems without loops and has linear complexity. The second algorithm can solve constraint systems with loops. The latter algorithm is of quadratic complexity and is complete for constraint problems about simple polygons. The key to it is to combine the idea of graph based methods for geometric constraint solving and geometric transformations coming from rule-based methods.
Structural and Fractal Dimensions are Reliable Determinants of Grain Yield in Soybean
Reliable models are needed to describe plants with complex geometric structures, quantify the impact of management strategies on the plant’s geometric distribution in space and time, and predict yield as a function of fractal dimension. We measured growth and development variables on single soybean ...
Fedorov, Mikhail S.; Giricheva, Nina I.; Shpilevaya, Kseniya E.; Lapykina, Elena A.; Syrbu, Svetlana A.
2017-03-01
Conformational properties of the main part (excluding sbnd OC3H7 radicals) of the p-n-propyloxybenzoic (A1) and p-n-propyloxycinnamic (A2) acids molecules (relating to mesomorphic compounds) as well as p-n-propyloxybenzoic acid pyridine ester (B1) and p-n-propyloxyphenylazopyridine (B2) molecules (relating to non-mesomorphic compounds) were studied by DFT(B3LYP)/cc-pVTZ method. It was shown that the main parts of A1 and A2 acids are rigid. The barrier to internal rotation of pyridine fragment in the B1 and B2 molecules depends on the nature of the bridging group. It was determined that all studied A1⋯B1, A2⋯B1 and A2⋯B2 complexes are characterized by a strong hydrogen bond. The binding energy of complexes (≈14 kcal/mol, with BSSE corrections, DFT(B97D)/6-311++G**) exceeds the energy per hydrogen bond in the corresponding acid dimers (≈10 kcal/mol). The structural non-rigidity of A⋯B complexes is mainly caused by possibility of sbnd OC3H7 radicals internal rotation and A and B molecules rotation about the (H)O⋯N line. The characteristics of intermolecular hydrogen bonds were determined by NBO-analysis. The obtained results indicate that examined complexes correspond to the basic requirements to mesogen molecular forms. The thermodynamic functions of the gas-phase complexation reactions (idealized model of the complexes formation in the condensed state) were calculated. Preliminary studies of mesogen-non-mesogen A1⋯B2 system by differential scanning calorimetry and polarizing optical microscopy, showed that it has mesomorphic properties.
基于车载CCD影像的物方几何参数量算%DETERMINATION OF OBJECT GEOMETRIC PARAME- TERS WITH VEHICLE-BASED CCD IMAGERY
Institute of Scientific and Technical Information of China (English)
王树根; 李宾; 王海涛; 仲思东
2001-01-01
介绍了用车载CCD相机所获得的影像测求物方空间目标 几何参数的原理和方法，通过试验得出了一些有益的结论和建议。%In the last decade, mobile mapping system has be en one of the hot research spots in the field of survey and mapping, and also th e typical represents of 3S integration technology. A mobile mapping system consi sts mainly of a moving platform, navigation sensors, and mapping sensors. The mo bile platform may be a land vehicle, a vessel, or an aircraft. The navigation se nsors mainly are Global Positioning System (GPS) receivers and Inertial Naviga tion System (INS). Objects to be surveyed are sensed directly by mapping sensors , for instance, Charge Coupled Devices (CCD), laser rangers, and radar sensors. Because the orientation parameters of the mapping sensors are estimated directly by the navigation sensors, complicated computations such as photogrammetric tr iangulation are greatly simplified or avoided. Spatial information of the objec ts can be extracted directly from the geo-referenced mapping sensor data by int egrating navigation sensor data. This paper presents the principle and method for the determination of the objec t-oriented geometric parameters with imagery obtained by vehicle-based CCD cam eras. Some useful conclusions and suggestions are gained after the experiment.
Geometric Seismic Attributes of Boca de Jaruco Oil Field
Directory of Open Access Journals (Sweden)
Yamicela Tamayo López
2013-06-01
Full Text Available This paper focuses in determining the Geometric Seismic Attributes in the central block of Mouth ofJaruco oil field to decrease the uncertainty in the structural design. The three dimensions seismic datacollected and depth migration processing results were used and was defined that the surface isassociated to the main reserve. A Geometric Attributes maps elaboration (Azimuth, Dip, Curvature andRoughness work flow was developed; and was able to determine structural elements, where traditionalseismic data were not always able to demonstrate a confinable image of the geological structure. Thisstructure includes three structures between 1122 and 1200 m in depth. The Azimuth Attribute differentiatesthe southern flank from the northern flank; and defined accurately the top of the structure. The DipAttribute indicates values of layers inclination between 5 and 30º, the structure top with lowers valuesand the flanks with higher values, mainly to the south. Curvature and Roughness attributes reveal theareas of faults or channels.
Liu, Yufang; Ding, Junxia; Liu, Ruiqiong; Shi, Deheng; Sun, Jinfeng
2009-12-01
The geometric structures and infrared (IR) spectra in the electronically excited state of a novel doubly hydrogen-bonded complex formed by fluorenone and alcohols, which has been observed by IR spectra in experimental study, are investigated by the time-dependent density functional theory (TDDFT) method. The geometric structures and IR spectra in both ground state and the S(1) state of this doubly hydrogen-bonded FN-2MeOH complex are calculated using the DFT and TDDFT methods, respectively. Two intermolecular hydrogen bonds are formed between FN and methanol molecules in the doubly hydrogen-bonded FN-2MeOH complex. Moreover, the formation of the second intermolecular hydrogen bond can make the first intermolecular hydrogen bond become slightly weak. Furthermore, it is confirmed that the spectral shoulder at around 1700 cm(-1) observed in the IR spectra should be assigned as the doubly hydrogen-bonded FN-2MeOH complex from our calculated results. The electronic excited-state hydrogen bonding dynamics is also studied by monitoring some vibraitonal modes related to the formation of hydrogen bonds in different electronic states. As a result, both the two intermolecular hydrogen bonds are significantly strengthened in the S(1) state of the doubly hydrogen-bonded FN-2MeOH complex. The hydrogen bond strengthening in the electronically excited state is similar to the previous study on the singly hydrogen-bonded FN-MeOH complex and play important role on the photophysics of fluorenone in solutions.
Energy Technology Data Exchange (ETDEWEB)
Moraczewski, Krzysztof, E-mail: kmm@ukw.edu.pl [Kazimierz Wielki University, Chodkiewicza 30, 85-064 Bydgoszcz (Poland); Rytlewski, Piotr [Kazimierz Wielki University, Chodkiewicza 30, 85-064 Bydgoszcz (Poland); Malinowski, Rafał [Institute for Engineering of Polymer Materials and Dyes, Marii Skłodowskiej-Curie 55, 87-100 Toruń (Poland); Tracz, Adam [Centre for Molecular and Macromolecular Studies of the Polish Academy of Sciences, Sienkiewicza 112, 90-363 Łódź (Poland); Żenkiewicz, Marian [Institute for Engineering of Polymer Materials and Dyes, Marii Skłodowskiej-Curie 55, 87-100 Toruń (Poland)
2015-03-01
The paper presents the results of studies to determine the applicability of plasma modification in the process of polylactide (PLA) surface preparation prior to the autocatalytic metallization. The polylactide plasma modification was carried out in an oxygen or nitrogen chemistry. The samples were tested with the following methods: scanning electron microscopy (SEM), atomic force microscopy (AFM), goniometry and electron spectrophotometry (XPS). Scanning electron microscopy and atomic force microscopy images were demonstrated. The results of surface free energy calculations, performed based on the results of the contact angle measurements have been presented. The results of the qualitative (degree of oxidation or nitridation) and quantitative analysis of the chemical composition of the polylactide surface layer have also been described. The results of the studies show that the DC plasma modification performed in the proposed condition is a suitable as a method of surface preparation for the polylactide metallization. - Highlights: • We modified polylactide surface layer with plasma generated in oxygen or nitrogen. • We tested selected properties and surface structure of modified samples. • DC plasma modification can be used to prepare the PLA surface for metallization. • For better results metallization should be preceded by sonication process.
Zhang, S. L.; van der Laan, G.; Hesjedal, T.
2017-09-01
Long-wavelength spin spiral structures are ubiquitous in a large variety of magnetic materials. The detailed magnetic structure can take many variations owing to their different physical origins. Therefore, the unambiguous structural determination is crucial for understanding these spin systems, though such a task is experimentally challenging. Here, we show that ordered spin spiral structures can be fully determined in a single measurement by dichroic resonant elastic x-ray scattering using circularly polarized light. It is found that at certain geometrical conditions, the circular dichroism of the diffraction vanishes completely, revealing a one-to-one correspondence with the spin structure. We demonstrate both theoretically and experimentally this experimental principle, which allows for unambiguous structure determination immediately from the measured signal, whereby no modeling-based data refinement is needed. This largely expands the capabilities of conventional magnetic characterization techniques.
WAY TO DETERMINE STIFFNESS FUNCTION OF STRUCTURE
Institute of Scientific and Technical Information of China (English)
WANG De-ming; GAI Bing-zheng
2005-01-01
For calculating the stiffness function of a structure, the differential equation of the vibration of the structure was divided into the differential equation on the original stiffness function that was known, and Fredholm integral equation of the first kind on the undetermined stiffness function that was unknown. And the stable solutions of the integral equation, when the smooth factor was equal to zero, was solved by the extrapolation with p smooth factors. So the stiffness function of the structure is obtained. Applied examples show that the method is feasible and effective.
Determining crystal structures through crowdsourcing and coursework
Horowitz, Scott; Koepnick, Brian; Martin, Raoul; Tymieniecki, Agnes; Winburn, Amanda A.; Cooper, Seth; Flatten, Jeff; Rogawski, David S.; Koropatkin, Nicole M.; Hailu, Tsinatkeab T.; Jain, Neha; Koldewey, Philipp; Ahlstrom, Logan S.; Chapman, Matthew R.; Sikkema, Andrew P.; Skiba, Meredith A.; Maloney, Finn P.; Beinlich, Felix R. M.; Caglar, Ahmet; Coral, Alan; Jensen, Alice Elizabeth; Lubow, Allen; Boitano, Amanda; Lisle, Amy Elizabeth; Maxwell, Andrew T.; Failer, Barb; Kaszubowski, Bartosz; Hrytsiv, Bohdan; Vincenzo, Brancaccio; de Melo Cruz, Breno Renan; McManus, Brian Joseph; Kestemont, Bruno; Vardeman, Carl; Comisky, Casey; Neilson, Catherine; Landers, Catherine R.; Ince, Christopher; Buske, Daniel Jon; Totonjian, Daniel; Copeland, David Marshall; Murray, David; Jagieła, Dawid; Janz, Dietmar; Wheeler, Douglas C.; Cali, Elie; Croze, Emmanuel; Rezae, Farah; Martin, Floyd Orville; Beecher, Gil; de Jong, Guido Alexander; Ykman, Guy; Feldmann, Harald; Chan, Hugo Paul Perez; Kovanecz, Istvan; Vasilchenko, Ivan; Connellan, James C.; Borman, Jami Lynne; Norrgard, Jane; Kanfer, Jebbie; Canfield, Jeffrey M.; Slone, Jesse David; Oh, Jimmy; Mitchell, Joanne; Bishop, John; Kroeger, John Douglas; Schinkler, Jonas; McLaughlin, Joseph; Brownlee, June M.; Bell, Justin; Fellbaum, Karl Willem; Harper, Kathleen; Abbey, Kirk J.; Isaksson, Lennart E.; Wei, Linda; Cummins, Lisa N.; Miller, Lori Anne; Bain, Lyn; Carpenter, Lynn; Desnouck, Maarten; Sharma, Manasa G.; Belcastro, Marcus; Szew, Martin; Szew, Martin; Britton, Matthew; Gaebel, Matthias; Power, Max; Cassidy, Michael; Pfützenreuter, Michael; Minett, Michele; Wesselingh, Michiel; Yi, Minjune; Cameron, Neil Haydn Tormey; Bolibruch, Nicholas I.; Benevides, Noah; Kathleen Kerr, Norah; Barlow, Nova; Crevits, Nykole Krystyne; Dunn, Paul; Silveira Belo Nascimento Roque, Paulo Sergio; Riber, Peter; Pikkanen, Petri; Shehzad, Raafay; Viosca, Randy; James Fraser, Robert; Leduc, Robert; Madala, Roman; Shnider, Scott; de Boisblanc, Sharon; Butkovich, Slava; Bliven, Spencer; Hettler, Stephen; Telehany, Stephen; Schwegmann, Steven A.; Parkes, Steven; Kleinfelter, Susan C.; Michael Holst, Sven; van der Laan, T. J. A.; Bausewein, Thomas; Simon, Vera; Pulley, Warwick; Hull, William; Kim, Annes Yukyung; Lawton, Alexis; Ruesch, Amanda; Sundar, Anjali; Lawrence, Anna-Lisa; Afrin, Antara; Maheshwer, Bhargavi; Turfe, Bilal; Huebner, Christian; Killeen, Courtney Elizabeth; Antebi-Lerrman, Dalia; Luan, Danny; Wolfe, Derek; Pham, Duc; Michewicz, Elaina; Hull, Elizabeth; Pardington, Emily; Galal, Galal Osama; Sun, Grace; Chen, Grace; Anderson, Halie E.; Chang, Jane; Hewlett, Jeffrey Thomas; Sterbenz, Jennifer; Lim, Jiho; Morof, Joshua; Lee, Junho; Inn, Juyoung Samuel; Hahm, Kaitlin; Roth, Kaitlin; Nair, Karun; Markin, Katherine; Schramm, Katie; Toni Eid, Kevin; Gam, Kristina; Murphy, Lisha; Yuan, Lucy; Kana, Lulia; Daboul, Lynn; Shammas, Mario Karam; Chason, Max; Sinan, Moaz; Andrew Tooley, Nicholas; Korakavi, Nisha; Comer, Patrick; Magur, Pragya; Savliwala, Quresh; Davison, Reid Michael; Sankaran, Roshun Rajiv; Lewe, Sam; Tamkus, Saule; Chen, Shirley; Harvey, Sho; Hwang, Sin Ye; Vatsia, Sohrab; Withrow, Stefan; Luther, Tahra K.; Manett, Taylor; Johnson, Thomas James; Ryan Brash, Timothy; Kuhlman, Wyatt; Park, Yeonjung; Popović, Zoran; Baker, David; Khatib, Firas; Bardwell, James C. A.
2016-09-01
We show here that computer game players can build high-quality crystal structures. Introduction of a new feature into the computer game Foldit allows players to build and real-space refine structures into electron density maps. To assess the usefulness of this feature, we held a crystallographic model-building competition between trained crystallographers, undergraduate students, Foldit players and automatic model-building algorithms. After removal of disordered residues, a team of Foldit players achieved the most accurate structure. Analysing the target protein of the competition, YPL067C, uncovered a new family of histidine triad proteins apparently involved in the prevention of amyloid toxicity. From this study, we conclude that crystallographers can utilize crowdsourcing to interpret electron density information and to produce structure solutions of the highest quality.
The Structural Determinants of External Vulnerability
National Research Council Canada - National Science Library
Norman V. Loayza; Claudio Raddatz
2007-01-01
This article examines empirically how domestic structural characteristics related to openness and product- and factor-market flexibility influence the impact of terms of trade shocks on aggregate output...
Determining crystal structures through crowdsourcing and coursework
2016-01-01
We show here that computer game players can build high-quality crystal structures. Introduction of a new feature into the computer game Foldit allows players to build and real-space refine structures into electron density maps. To assess the usefulness of this feature, we held a crystallographic model-building competition between trained crystallographers, undergraduate students, Foldit players and automatic model-building algorithms. After removal of disordered residues, a team of Foldit pla...
Determining crystal structures through crowdsourcing and coursework
Horowitz, Scott; Koepnick, Brian; Jain, Neha; Pikkanen, Petri; Shehzad, Raafay; Viosca, Randy; James Fraser, Robert; Leduc, Robert; Madala, Roman; Shnider, Scott; de Boisblanc, Sharon; Butkovich, Slava; Bliven, Spencer; Koldewey, Philipp; Hettler, Stephen
2016-01-01
We show here that computer game players can build high-quality crystal structures. Introduction of a new feature into the computer game Foldit allows players to build and real-space refine structures into electron density maps. To assess the usefulness of this feature, we held a crystallographic model-building competition between trained crystallographers, undergraduate students, Foldit players and automatic model-building algorithms. After removal of disordered residues, a team of Foldit pla...
Topological minimally entangled states via geometric measure
Buerschaper, Oliver; García-Saez, Artur; Orús, Román; Wei, Tzu-Chieh
2014-11-01
Here we show how the Minimally Entangled States (MES) of a 2d system with topological order can be identified using the geometric measure of entanglement. We show this by minimizing this measure for the doubled semion, doubled Fibonacci and toric code models on a torus with non-trivial topological partitions. Our calculations are done either quasi-exactly for small system sizes, or using the tensor network approach in Orús et al (arXiv:1406.0585) for large sizes. As a byproduct of our methods, we see that the minimisation of the geometric entanglement can also determine the number of Abelian quasiparticle excitations in a given model. The results in this paper provide a very efficient and accurate way of extracting the full topological information of a 2d quantum lattice model from the multipartite entanglement structure of its ground states.
DETERMINING PUBLIC STRUCTURE CROWD EVACUATION CAPACITY
Directory of Open Access Journals (Sweden)
Pejman Kamkarian
2013-11-01
Full Text Available This paper explores a strategy for determining public space safety. Due to varied purposes and locations, each public space has architecture as well as facilities. A generalized analysis of capacities for public spaces is essential. The method we propose is to examine a public space with a given architecture. We used Bayesian Belief Network to determine the level of safety and identify points of weakness in public spaces.
DETERMINING PUBLIC STRUCTURE CROWD EVACUATION CAPACITY
Pejman Kamkarian; Henry Hexmoor
2013-01-01
This paper explores a strategy for determining public space safety. Due to varied purposes and locations, each public space has architecture as well as facilities. A generalized analysis of capacities for public spaces is essential. The method we propose is to examine a public space with a given architecture. We used Bayesian Belief Network to determine the level of safety and identify points of weakness in public spaces.
Martínez, Fabio; Romero, Eduardo; Dréan, Gaël; Simon, Antoine; Haigron, Pascal; De Crevoisier, Renaud; Acosta, Oscar
2014-01-01
Accurate segmentation of the prostate and organs at risk in computed tomography (CT) images is a crucial step for radiotherapy (RT) planning. Manual segmentation, as performed nowadays, is a time consuming process and prone to errors due to the a high intra- and inter-expert variability. This paper introduces a new automatic method for prostate, rectum and bladder segmentation in planning CT using a geometrical shape model under a Bayesian framework. A set of prior organ shapes are first built by applying Principal Component Analysis (PCA) to a population of manually delineated CT images. Then, for a given individual, the most similar shape is obtained by mapping a set of multi-scale edge observations to the space of organs with a customized likelihood function. Finally, the selected shape is locally deformed to adjust the edges of each organ. Experiments were performed with real data from a population of 116 patients treated for prostate cancer. The data set was split in training and test groups, with 30 and 86 patients, respectively. Results show that the method produces competitive segmentations w.r.t standard methods (Averaged Dice = 0.91 for prostate, 0.94 for bladder, 0.89 for Rectum) and outperforms the majority-vote multi-atlas approaches (using rigid registration, free-form deformation (FFD) and the demons algorithm) PMID:24594798
Manwani, Naresh
2010-01-01
In this paper we present a new algorithm for learning oblique decision trees. Most of the current decision tree algorithms rely on impurity measures to assess the goodness of hyperplanes at each node while learning a decision tree in a top-down fashion. These impurity measures do not properly capture the geometric structures in the data. Motivated by this, our algorithm uses a strategy to assess the hyperplanes in such a way that the geometric structure in the data is taken into account. At each node of the decision tree, we find the clustering hyperplanes for both the classes and use their angle bisectors as the split rule at that node. We show through empirical studies that this idea leads to small decision trees and better performance. We also present some analysis to show that the angle bisectors of clustering hyperplanes that we use as the split rules at each node, are solutions of an interesting optimization problem and hence argue that this is a principled method of learning a decision tree.
Structure determination by X-ray crystallography
Ladd, M F C
1995-01-01
X-ray crystallography provides us with the most accurate picture we can get of atomic and molecular structures in crystals. It provides a hard bedrock of structural results in chemistry and in mineralogy. In biology, where the structures are not fully crystalline, it can still provide valuable results and, indeed, the impact here has been revolutionary. It is still an immense field for young workers, and no doubt will provide yet more striking develop ments of a major character. It does, however, require a wide range of intellectual application, and a considerable ability in many fields. This book will provide much help. It is a very straightforward and thorough guide to every aspect of the subject. The authors are experienced both as research workers themselves and as teachers of standing, and this is shown in their clarity of exposition. There are plenty of iliustrations and worked examples to aid the student to obtain a real grasp of the subject.
PREFACE: Geometrically frustrated magnetism Geometrically frustrated magnetism
Gardner, Jason S.
2011-04-01
Frustrated magnetism is an exciting and diverse field in condensed matter physics that has grown tremendously over the past 20 years. This special issue aims to capture some of that excitement in the field of geometrically frustrated magnets and is inspired by the 2010 Highly Frustrated Magnetism (HFM 2010) meeting in Baltimore, MD, USA. Geometric frustration is a broad phenomenon that results from an intrinsic incompatibility between some fundamental interactions and the underlying lattice geometry based on triangles and tetrahedra. Most studies have centred around the kagomé and pyrochlore based magnets but recent work has looked at other structures including the delafossite, langasites, hyper-kagomé, garnets and Laves phase materials to name a few. Personally, I hope this issue serves as a great reference to scientist both new and old to this field, and that we all continue to have fun in this very frustrated playground. Finally, I want to thank the HFM 2010 organizers and all the sponsors whose contributions were an essential part of the success of the meeting in Baltimore. Geometrically frustrated magnetism contents Spangolite: an s = 1/2 maple leaf lattice antiferromagnet? T Fennell, J O Piatek, R A Stephenson, G J Nilsen and H M Rønnow Two-dimensional magnetism and spin-size effect in the S = 1 triangular antiferromagnet NiGa2S4 Yusuke Nambu and Satoru Nakatsuji Short range ordering in the modified honeycomb lattice compound SrHo2O4 S Ghosh, H D Zhou, L Balicas, S Hill, J S Gardner, Y Qi and C R Wiebe Heavy fermion compounds on the geometrically frustrated Shastry-Sutherland lattice M S Kim and M C Aronson A neutron polarization analysis study of moment correlations in (Dy0.4Y0.6)T2 (T = Mn, Al) J R Stewart, J M Hillier, P Manuel and R Cywinski Elemental analysis and magnetism of hydronium jarosites—model kagome antiferromagnets and topological spin glasses A S Wills and W G Bisson The Herbertsmithite Hamiltonian: μSR measurements on single crystals
Some structural determinants of melody recall.
Boltz, M
1991-05-01
Sophisticated musicians were asked to recall, using musical notation, a set of unfamiliar folk tunes that varied in rhythmic structure and referents of tonality. The results showed that memory was facilitated by tonic triad members marking phrase endings, but only when their presence was highlighted by a corresponding pattern of temporal accents. Conversely, recall significantly declined when tonal information was either absent or obscured by rhythmic structure. Error analyses further revealed that the retention of overall pitch contour and information at phrase ending points varied as a function of these manipulations. The results are discussed in terms of a framework that links the acts of perceiving and remembering to a common attentional scheme.
Determination of hair structure and shape.
Schlake, Thomas
2007-04-01
The hair follicle attracted significant attention as a model for the investigation of diverse biological problems. Whereas its morphology and the structure of the hair shaft are known in detail, the molecular biology of this miniorgan is significantly less characterised. Many efforts focussed on the development of the hair follicle and its stem cell reservoir; by contrast, the follicular product, the hair, which is interesting not only in terms of cosmetics was neglected. This review highlights our current knowledge of the control of hair structure and shape with emphasis on mouse hair follicle biology and discusses continuing problems.
Electron Diffraction Determination of Nanoscale Structures
Energy Technology Data Exchange (ETDEWEB)
Parks, Joel H
2013-03-01
Dominant research results on adsorption on gold clusters are reviewed, including adsorption of H{sub 2}O and O{sub 2} on gold cluster cations and anions, kinetics of CO adsorption to middle sized gold cluster cations, adsorption of CO on Au{sub n}{sup +} with induced changes in structure, and H{sub 2}O enhancement of CO adsorption.
Federal Laboratory Consortium — Purpose: The mission of the Geometric Design Laboratory (GDL) is to support the Office of Safety Research and Development in research related to the geometric design...
On Geometric Infinite Divisibility
Sandhya, E.; Pillai, R. N.
2014-01-01
The notion of geometric version of an infinitely divisible law is introduced. Concepts parallel to attraction and partial attraction are developed and studied in the setup of geometric summing of random variables.
Institute of Scientific and Technical Information of China (English)
无
2009-01-01
The geometrical structure, stability, magnetism, and electronic structure of bimetallic clusters AuM2 and Au2M2, where M are 4d transition metal elements, are investigated systematically by using the first-principles method based on density functional theory. The calculation results show that there is a large amount of low-energy isomers with the very similar structure. AuM2 and Au2M2 clusters display dramatic magnetism. The magnetic moment of the 4d element is either enhanced or weakened with respect to the bulk value, which is largely dependent on the orbital exchange-splitting.
Primary School Teacher Candidates' Geometric Habits of Mind
Köse, Nilu¨fer Y.; Tanisli, Dilek
2014-01-01
Geometric habits of mind are productive ways of thinking that support learning and using geometric concepts. Identifying primary school teacher candidates' geometric habits of mind is important as they affect the development of their future students' geometric thinking. Therefore, this study attempts to determine primary school teachers' geometric…
The Geometric Transition Revisited
Gwyn, Rhiannon
2007-01-01
Our intention in this article is to review known facts and to summarise recent advances in the understanding of geometric transitions and the underlying open/closed duality in string theory. We aim to present a pedagogical discussion of the gauge theory underlying the Klebanov--Strassler model and review the Gopakumar--Vafa conjecture based on topological string theory. These models are also compared in the T-dual brane constructions. We then summarise a series of papers verifying both models on the supergravity level. An appendix provides extensive background material about conifold geometries. We pay special attention to their complex structures and re-evaluate the supersymmetry conditions on the background flux in constructions with fractional D3-branes on the singular (Klebanov--Strassler) and resolved (Pando Zayas--Tseytlin) conifolds. We agree with earlier results that only the singular solution allows a supersymmetric flux, but point out the importance of using the correct complex structure to reach th...
Determination of micro structural corrosion by BN
Energy Technology Data Exchange (ETDEWEB)
Zergoug, M.; Kamel, G.; Benchaala, A. [Laboratoire d' Electronique et d' Electrotechnique, Centre de soudage et de controle, Route de Dely Ibrahim, B.P:64, Cheraga (Algeria)
2004-07-01
The quality control of industrial components requires adaptation and the development of new material characterization and particular non destructive testing techniques. To characterize steel, it would be useful to know its chemical composition, physic-chemical constitution, metallurgical state (annealed, hammered) and other parameters (superficial and chemical processing, etc.). The testing method using Barkhausen noise (B.N.) is a particular method, which can be applied on ferromagnetic materials. It is a magnetic non destructive evaluation (NDE) method and can provide very important information about the material microstructure. The work here presented documents the ability to determine the metallurgical state of steel submitted to the corrosive attack by electrochemical process. The samples are characterized by Barkhausen noise as non destructive methods and are compared with methods as metallography, micro hardness measurement, and toughness determination. (authors)
The Determination and Development of Sectoral Structure
1998-01-01
The development over time of sectors in terms of value added and employment has common characteristics in all economies. We develop a simple Ricardian multi-sector general equilibrium model that allows for (i) non-unitary income elasticities, (ii) different paces of technological progress per sector, and (iii) endogenously determined technological progress per sector. A model with these ingredients allows us to replicate the sectoral developments that are found empirically, and which are show...
Solomon, E I
2001-07-16
Spectroscopy has played a major role in the definition of structure/function correlations in bioinorganic chemistry. The importance of spectroscopy combined with electronic structure calculations is clearly demonstrated by the non-heme iron enzymes. Many members of this large class of enzymes activate dioxygen using a ferrous active site that has generally been difficult to study with most spectroscopic methods. A new spectroscopic methodology has been developed utilizing variable temperature, variable field magnetic circular dichroism, which enables one to obtain detailed insight into the geometric and electronic structure of the non-heme ferrous active site and probe its reaction mechanism on a molecular level. This spectroscopic methodology is presented and applied to a number of key mononuclear non-heme iron enzymes leading to a general mechanistic strategy for O2 activation. These studies are then extended to consider the new features present in the binuclear non-heme iron enzymes and applied to understand (1) the mechanism of the two electron/coupled proton transfer to dioxygen binding to a single iron center in hemerythrin and (2) structure/function correlations over the oxygen-activating enzymes stearoyl-ACP Delta9-desaturase, ribonucleotide reductase, and methane monooxygenase. Electronic structure/reactivity correlations for O2 activation by non-heme relative to heme iron enzymes will also be developed.
Microlocal Analysis of the Geometric Separation Problem
Donoho, David L
2010-01-01
Image data are often composed of two or more geometrically distinct constituents; in galaxy catalogs, for instance, one sees a mixture of pointlike structures (galaxy superclusters) and curvelike structures (filaments). It would be ideal to process a single image and extract two geometrically `pure' images, each one containing features from only one of the two geometric constituents. This seems to be a seriously underdetermined problem, but recent empirical work achieved highly persuasive separations. We present a theoretical analysis showing that accurate geometric separation of point and curve singularities can be achieved by minimizing the $\\ell_1$ norm of the representing coefficients in two geometrically complementary frames: wavelets and curvelets. Driving our analysis is a specific property of the ideal (but unachievable) representation where each content type is expanded in the frame best adapted to it. This ideal representation has the property that important coefficients are clustered geometrically ...
Structural determinants of MALT1 protease activity.
Wiesmann, Christian; Leder, Lukas; Blank, Jutta; Bernardi, Anna; Melkko, Samu; Decock, Arnaud; D'Arcy, Allan; Villard, Frederic; Erbel, Paulus; Hughes, Nicola; Freuler, Felix; Nikolay, Rainer; Alves, Juliano; Bornancin, Frederic; Renatus, Martin
2012-05-25
The formation of the CBM (CARD11-BCL10-MALT1) complex is pivotal for antigen-receptor-mediated activation of the transcription factor NF-κB. Signaling is dependent on MALT1 (mucosa-associated lymphoid tissue lymphoma translocation protein 1), which not only acts as a scaffolding protein but also possesses proteolytic activity mediated by its caspase-like domain. It remained unclear how the CBM activates MALT1. Here, we provide biochemical and structural evidence that MALT1 activation is dependent on its dimerization and show that mutations at the dimer interface abrogate activity in cells. The unliganded protease presents itself in a dimeric yet inactive state and undergoes substantial conformational changes upon substrate binding. These structural changes also affect the conformation of the C-terminal Ig-like domain, a domain that is required for MALT1 activity. Binding to the active site is coupled to a relative movement of caspase and Ig-like domains. MALT1 binding partners thus may have the potential of tuning MALT1 protease activity without binding directly to the caspase domain.
Han, Fei
2014-01-01
A computational strategy to predict the elastic properties of carbon nanotube-reinforced polymer composites is proposed in this two-part paper. In Part I, the micro-structural characteristics of these nano-composites are discerned. These characteristics include networks/agglomerations of carbon nanotubes and thick polymer interphase regions between the nanotubes and the surrounding matrix. An algorithm is presented to construct three-dimensional geometric models with large amounts of randomly dispersed and aggregated nanotubes. The effects of the distribution of the nanotubes and the thickness of the interphase regions on the concentration of the interphase regions are demonstrated with numerical results. © 2013 Elsevier B.V. All rights reserved.
Directory of Open Access Journals (Sweden)
Hongtao Gao
2012-08-01
Full Text Available From the standpoint of offering reference for its optimal design, liquid-gas ejector is applied to lithium bromide absorption refrigerator in order to improve mass transfer efficiency. Many nozzles with different geometrical structures are adopted and experimental research is conducted to investigate the influence of physical dimension on performance of ejector. By comparison between convergent-divergent nozzle and convergent nozzle, the results show that, the reason for the influence on cooling capacity is different. With convergent-divergent nozzle, the cooling capacity increases with the decrease of throat diameter. With convergent nozzle, the tendency is on the contrary. With the same minimum cross area, the cooling capacity with convergent-divergent nozzle is better than that with convergent nozzle.
Bidimensionality and Geometric Graphs
Fomin, Fedor V; Saurabh, Saket
2011-01-01
In this paper we use several of the key ideas from Bidimensionality to give a new generic approach to design EPTASs and subexponential time parameterized algorithms for problems on classes of graphs which are not minor closed, but instead exhibit a geometric structure. In particular we present EPTASs and subexponential time parameterized algorithms for Feedback Vertex Set, Vertex Cover, Connected Vertex Cover, Diamond Hitting Set, on map graphs and unit disk graphs, and for Cycle Packing and Minimum-Vertex Feedback Edge Set on unit disk graphs. Our results are based on the recent decomposition theorems proved by Fomin et al [SODA 2011], and our algorithms work directly on the input graph. Thus it is not necessary to compute the geometric representations of the input graph. To the best of our knowledge, these results are previously unknown, with the exception of the EPTAS and a subexponential time parameterized algorithm on unit disk graphs for Vertex Cover, which were obtained by Marx [ESA 2005] and Alber and...
Geometric Computing Based on Computerized Descriptive Geometric
Institute of Scientific and Technical Information of China (English)
YU Hai-yan; HE Yuan-Jun
2011-01-01
Computer-aided Design （CAD）, video games and other computer graphic related technology evolves substantial processing to geometric elements. A novel geometric computing method is proposed with the integration of descriptive geometry, math and computer algorithm. Firstly, geometric elements in general position are transformed to a special position in new coordinate system. Then a 3D problem is projected to new coordinate planes. Finally, according to 2D/3D correspondence principle in descriptive geometry, the solution is constructed computerized drawing process with ruler and compasses. In order to make this method a regular operation, a two-level pattern is established. Basic Layer is a set algebraic packaged function including about ten Primary Geometric Functions （PGF） and one projection transformation. In Application Layer, a proper coordinate is established and a sequence of PGFs is sought for to get the final results. Examples illustrate the advantages of our method on dimension reduction, regulatory and visual computing and robustness.
Afrooz, A. R. M. Nabiul; Hussain, Saber M.; Saleh, Navid B.
2014-12-01
Most in vitro nanotoxicological assays are performed after 24 h exposure. However, in determining size and shape effect of nanoparticles in toxicity assays, initial characterization data are generally used to describe experimental outcome. The dynamic size and structure of aggregates are typically ignored in these studies. This brief communication reports dynamic evolution of aggregation characteristics of gold nanoparticles. The study finds that gradual increase in aggregate size of gold nanospheres (AuNS) occurs up to 6 h duration; beyond this time period, the aggregation process deviates from gradual to a more abrupt behavior as large networks are formed. Results of the study also show that aggregated clusters possess unique structural conformation depending on nominal diameter of the nanoparticles. The differences in fractal dimensions of the AuNS samples likely occurred due to geometric differences, causing larger packing propensities for smaller sized particles. Both such observations can have profound influence on dosimetry for in vitro nanotoxicity analyses.
How structure determines correlations in neuronal networks.
Directory of Open Access Journals (Sweden)
Volker Pernice
2011-05-01
Full Text Available Networks are becoming a ubiquitous metaphor for the understanding of complex biological systems, spanning the range between molecular signalling pathways, neural networks in the brain, and interacting species in a food web. In many models, we face an intricate interplay between the topology of the network and the dynamics of the system, which is generally very hard to disentangle. A dynamical feature that has been subject of intense research in various fields are correlations between the noisy activity of nodes in a network. We consider a class of systems, where discrete signals are sent along the links of the network. Such systems are of particular relevance in neuroscience, because they provide models for networks of neurons that use action potentials for communication. We study correlations in dynamic networks with arbitrary topology, assuming linear pulse coupling. With our novel approach, we are able to understand in detail how specific structural motifs affect pairwise correlations. Based on a power series decomposition of the covariance matrix, we describe the conditions under which very indirect interactions will have a pronounced effect on correlations and population dynamics. In random networks, we find that indirect interactions may lead to a broad distribution of activation levels with low average but highly variable correlations. This phenomenon is even more pronounced in networks with distance dependent connectivity. In contrast, networks with highly connected hubs or patchy connections often exhibit strong average correlations. Our results are particularly relevant in view of new experimental techniques that enable the parallel recording of spiking activity from a large number of neurons, an appropriate interpretation of which is hampered by the currently limited understanding of structure-dynamics relations in complex networks.
Institute of Scientific and Technical Information of China (English)
LI Gui-Fa; LU Shi-Qiang; PENG Ping
2012-01-01
With the aid of the molecular orbital DMol3 program,the energetics and electronic structures of several AlnC(n = 2-7) configurations have been searched and calculated by improved minimum energy paths(MEPs) by setting "imaging product".A new high symmetry,supervalence isomer of Al5C cluster,i.e.,D5h-Al5C,at the local minimum in the MEPs is detected.Several parameters,such as binding energy,HOMO-LUMO energy gap,vertical electron detachment energy and electron affinity energy,are calculated to characterize and evaluate the stability of three Al5C configurations,i.e.,D5h-Al5C,Cs-Al5C and C1-Al5C.The results show that the D5h-Al5C cluster is the ground state structure instead of Cs-Al5C.Due to the formation of many central σ bonds after polymerizing for D5h-Al5C,the decrease of the energy for HOMO orbit results in more territory for HOMO electrons of dislocation effect,then the energy difference between HOMO and LUMO is increasing to enhance the stability of molecules to produce such supervalence structure of Al5C cluster.The configuration evolution between D5h-Al5C,Cs-Al5C and C1-Al5C and the synthesis preference in the mode of Al5 + C → Al5C reveals that the Cs-Al5C and C1-Al5C con-figurations are permissive to coexist with D5h-Al5C structure in energetics.
Wallace, A C; Borkakoti, N; Thornton, J M
1997-11-01
It is well established that sequence templates such as those in the PROSITE and PRINTS databases are powerful tools for predicting the biological function and tertiary structure for newly derived protein sequences. The number of X-ray and NMR protein structures is increasing rapidly and it is apparent that a 3D equivalent of the sequence templates is needed. Here, we describe an algorithm called TESS that automatically derives 3D templates from structures deposited in the Brookhaven Protein Data Bank. While a new sequence can be searched for sequence patterns, a new structure can be scanned against these 3D templates to identify functional sites. As examples, 3D templates are derived for enzymes with an O-His-O "catalytic triad" and for the ribonucleases and lysozymes. When these 3D templates are applied to a large data set of nonidentical proteins, several interesting hits are located. This suggests that the development of a 3D template database may help to identify the function of new protein structures, if unknown, as well as to design proteins with specific functions.
Geometric massive higher spins and current exchanges
Francia, Dario
2008-01-01
Generalised Fierz-Pauli mass terms allow to describe massive higher-spin fields on flat background by means of simple quadratic deformations of the corresponding geometric, massless Lagrangians. In this framework there is no need for auxiliary fields. We briefly review the construction in the bosonic case and study the interaction of these massive fields with external sources, computing the corresponding propagators. In the same fashion as for the massive graviton, but differently from theories where auxiliary fields are present, the structure of the current exchange is completely determined by the form of the mass term itself.
Language structure is partly determined by social structure.
Lupyan, Gary; Dale, Rick
2010-01-20
Languages differ greatly both in their syntactic and morphological systems and in the social environments in which they exist. We challenge the view that language grammars are unrelated to social environments in which they are learned and used. We conducted a statistical analysis of >2,000 languages using a combination of demographic sources and the World Atlas of Language Structures--a database of structural language properties. We found strong relationships between linguistic factors related to morphological complexity, and demographic/socio-historical factors such as the number of language users, geographic spread, and degree of language contact. The analyses suggest that languages spoken by large groups have simpler inflectional morphology than languages spoken by smaller groups as measured on a variety of factors such as case systems and complexity of conjugations. Additionally, languages spoken by large groups are much more likely to use lexical strategies in place of inflectional morphology to encode evidentiality, negation, aspect, and possession. Our findings indicate that just as biological organisms are shaped by ecological niches, language structures appear to adapt to the environment (niche) in which they are being learned and used. As adults learn a language, features that are difficult for them to acquire, are less likely to be passed on to subsequent learners. Languages used for communication in large groups that include adult learners appear to have been subjected to such selection. Conversely, the morphological complexity common to languages used in small groups increases redundancy which may facilitate language learning by infants. We hypothesize that language structures are subjected to different evolutionary pressures in different social environments. Just as biological organisms are shaped by ecological niches, language structures appear to adapt to the environment (niche) in which they are being learned and used. The proposed Linguistic Niche
Structural Determinants of Sleeping Beauty Transposase Activity.
Abrusán, György; Yant, Stephen R; Szilágyi, András; Marsh, Joseph A; Mátés, Lajos; Izsvák, Zsuzsanna; Barabás, Orsolya; Ivics, Zoltán
2016-08-01
Transposases are important tools in genome engineering, and there is considerable interest in engineering more efficient ones. Here, we seek to understand the factors determining their activity using the Sleeping Beauty transposase. Recent work suggests that protein coevolutionary information can be used to classify groups of physically connected, coevolving residues into elements called "sectors", which have proven useful for understanding the folding, allosteric interactions, and enzymatic activity of proteins. Using extensive mutagenesis data, protein modeling and analysis of folding energies, we show that (i) The Sleeping Beauty transposase contains two sectors, which span across conserved domains, and are enriched in DNA-binding residues, indicating that the DNA binding and endonuclease functions of the transposase coevolve; (ii) Sector residues are highly sensitive to mutations, and most mutations of these residues strongly reduce transposition rate; (iii) Mutations with a strong effect on free energy of folding in the DDE domain of the transposase significantly reduce transposition rate. (iv) Mutations that influence DNA and protein-protein interactions generally reduce transposition rate, although most hyperactive mutants are also located on the protein surface, including residues with protein-protein interactions. This suggests that hyperactivity results from the modification of protein interactions, rather than the stabilization of protein fold.
Syntheses and Structure Determinations of Calcium Thiolates.
Chadwick, Scott; Englich, Ulrich; Noll, Bruce; Ruhlandt-Senge, Karin
1998-09-07
The exploration of synthetic methodologies toward heavy alkaline-earth chalcogenolates resulted in the preparation and structural characterization of a family of calcium thiolates, including [Ca(SC(6)F(5))(2)(py)(4)], 1 (py = pyridine), the separated ion-triple [Ca(18-crown-6)(NH(3))(3))][SMes](2).2THF, 2 (Mes = 2,4,6-tBu(3)C(6)H(2)), and the contact triple [Ca(18-crown-6)(SMes)(2)].THF, 3. Compound 1 was prepared by treating [Ca(N(SiMe(3))(2))(2)](2) with 4 equiv of HSC(6)F(5) under addition of pyridine. The thiolates 2 and 3 were synthesized by treatment of calcium metal dissolved in dry, liquid NH(3) under addition of 2 equiv of HSMes and crown ether or, alternatively, by the reduction of MesSSMes with calcium metal in dry, liquid ammonia. We also report two reaction products isolated during attempted calcium thiolate syntheses: [CaBr(4)(THF)(2)(&mgr;(2)-Li)(2)(THF)(4)], 4, isolated as the product of a salt elimination reaction between CaBr(2) and 2 equiv of [Li(THF)(n)()S-2,4,6-(i)()Pr(3)C(6)H(2)](m)(). [(NH(4))(py)(SC(6)F(5))], 5, was obtained as the sole product in the reaction of metallic calcium with HSC(6)F(5) in liquid ammonia under addition of pyridine. All compounds were characterized by single-crystal X-ray crystallography in addition to IR and NMR spectroscopy.
Sonneveld, Piet; Hamers, E.A.G.; Rijn, C.J.M. van; Baggerman, J.; Holterman, H.J.; Swinkels, Gert-Jan; Schropp, R.E.I.; Rath, J.K.; Jong, M.M. de
2012-01-01
We present a novel method to achieve light trapping in thin film silicon solar cells. Unlike the commonly used surface textures, such as Asahi U-type TCO, that rely on light scattering phenomena, we employ embossed periodically arranged micro-pyramidal structures with feature sizes much larger than
de Jong, M.M.; Rath, J.K.; Schropp, R.E.I.; Sonneveld, P.J.; Swinkels, G.L.A.M.; Holterman, H.J.; Baggerman, J.; van Rijn, C.J.M.; Hamers, E.A.G.
2011-01-01
We present a novel method to achieve light trapping in thin film silicon solar cells. Unlike the commonly used surface textures, such as Asahi U-type TCO, that rely on light scattering phenomena, we employ embossed periodically arranged micro-pyramidal structures with feature sizes much larger than
A Geometric Formulation of Supersymmetry
Freedman, Daniel Z; Van Proeyen, Antoine
2016-01-01
The scalar fields of supersymmetric models are coordinates of a geometric space. We propose a formulation of supersymmetry that is covariant with respect to reparametrizations of this target space. Employing chiral multiplets as an example, we introduce modified supersymmetry variations and redefined auxiliary fields that transform covariantly under reparametrizations. The resulting action and transformation laws are manifestly covariant and highlight the geometric structure of the supersymmetric theory. The covariant methods are developed first for general theories (not necessarily supersymmetric) whose scalar fields are coordinates of a Riemannian target space.
Energy Technology Data Exchange (ETDEWEB)
Selvaraj, J [Inlaks and Budhrani Hospital (India)
2014-06-15
Purpose: To determine required PTV margins for ≤1% loss in mean population TCP using systematic (Σ) and random (σ) errors calculated from daily cone-beam CT (CBCT) images of head and neck patients. Methods: Daily CBCT images were acquired for 50 head and neck patients. The CBCT image sets acquired at each fraction were registered with planning CT to obtain positional errors for each patient for each fraction. Systematic and random errors were calculated from data collected for 50 patients as described in IPEM On Target report. CTV delineation uncertainty of 2mm is added quadratically to systematic error. Assuming a spherical target volume, the dose in each voxel of target volume is summed for each fraction in the treatment by shifting the dose grid to calculate mean population TCP inclusive of geometric uncertainties using a Monte Carlo method. These simulations were repeated for the set of Σ and σ in each axis for different PTV margins and drop in TCP for each margin are obtained. In order to study the effect of dose-response curve on PTV margins, two different σα of 0.048 Gy-1 and 0.218 Gy-1 representing steep and shallow dose-response curves are studied. Σ were 2.5, 2.5, 2.1 mm and σ were 0.3, 0.3 0.2 mm respectively in x, y and z axis respectively. Results: PTV margins based on tumor radiobiological characteristics are 4.8, 4.8 and 4 mm in x, y and z axis assuming 25 treatment fractions for σα 0.048 Gy-1 (steep) and 4.2,4.2 and 2.2 for σα of 0.218 Gy-1 (shallow). While the TCP-based margins did not differ much in x and y axis, it is considerably smaller in z axis for shallow DRC. Conclusion: TCP based margins are substantially smaller than physical dose-based margin recipes. This study also demonstrates the importance of considering tumor radiobiological characteristics while deriving margins.
Determination of atomic cluster structure with cluster fusion algorithm
DEFF Research Database (Denmark)
Obolensky, Oleg I.; Solov'yov, Ilia; Solov'yov, Andrey V.
2005-01-01
We report an efficient scheme of global optimization, called cluster fusion algorithm, which has proved its reliability and high efficiency in determination of the structure of various atomic clusters.......We report an efficient scheme of global optimization, called cluster fusion algorithm, which has proved its reliability and high efficiency in determination of the structure of various atomic clusters....
Geometric Complexity Theory: Introduction
Sohoni, Ketan D Mulmuley Milind
2007-01-01
These are lectures notes for the introductory graduate courses on geometric complexity theory (GCT) in the computer science department, the university of Chicago. Part I consists of the lecture notes for the course given by the first author in the spring quarter, 2007. It gives introduction to the basic structure of GCT. Part II consists of the lecture notes for the course given by the second author in the spring quarter, 2003. It gives introduction to invariant theory with a view towards GCT. No background in algebraic geometry or representation theory is assumed. These lecture notes in conjunction with the article \\cite{GCTflip1}, which describes in detail the basic plan of GCT based on the principle called the flip, should provide a high level picture of GCT assuming familiarity with only basic notions of algebra, such as groups, rings, fields etc.
Protein secondary structure determination by constrained single-particle cryo-electron tomography.
Bartesaghi, Alberto; Lecumberry, Federico; Sapiro, Guillermo; Subramaniam, Sriram
2012-12-05
Cryo-electron microscopy (cryo-EM) is a powerful technique for 3D structure determination of protein complexes by averaging information from individual molecular images. The resolutions that can be achieved with single-particle cryo-EM are frequently limited by inaccuracies in assigning molecular orientations based solely on 2D projection images. Tomographic data collection schemes, however, provide powerful constraints that can be used to more accurately determine molecular orientations necessary for 3D reconstruction. Here, we propose "constrained single-particle tomography" as a general strategy for 3D structure determination in cryo-EM. A key component of our approach is the effective use of images recorded in tilt series to extract high-resolution information and correct for the contrast transfer function. By incorporating geometric constraints into the refinement to improve orientational accuracy of images, we reduce model bias and overrefinement artifacts and demonstrate that protein structures can be determined at resolutions of ∼8 Å starting from low-dose tomographic tilt series.
Language structure is partly determined by social structure.
Directory of Open Access Journals (Sweden)
Gary Lupyan
Full Text Available BACKGROUND: Languages differ greatly both in their syntactic and morphological systems and in the social environments in which they exist. We challenge the view that language grammars are unrelated to social environments in which they are learned and used. METHODOLOGY/PRINCIPAL FINDINGS: We conducted a statistical analysis of >2,000 languages using a combination of demographic sources and the World Atlas of Language Structures--a database of structural language properties. We found strong relationships between linguistic factors related to morphological complexity, and demographic/socio-historical factors such as the number of language users, geographic spread, and degree of language contact. The analyses suggest that languages spoken by large groups have simpler inflectional morphology than languages spoken by smaller groups as measured on a variety of factors such as case systems and complexity of conjugations. Additionally, languages spoken by large groups are much more likely to use lexical strategies in place of inflectional morphology to encode evidentiality, negation, aspect, and possession. Our findings indicate that just as biological organisms are shaped by ecological niches, language structures appear to adapt to the environment (niche in which they are being learned and used. As adults learn a language, features that are difficult for them to acquire, are less likely to be passed on to subsequent learners. Languages used for communication in large groups that include adult learners appear to have been subjected to such selection. Conversely, the morphological complexity common to languages used in small groups increases redundancy which may facilitate language learning by infants. CONCLUSIONS/SIGNIFICANCE: We hypothesize that language structures are subjected to different evolutionary pressures in different social environments. Just as biological organisms are shaped by ecological niches, language structures appear to adapt to the
Geometric pumping in autophoretic channels
Michelin, Sebastien; De Canio, Gabriele; Lobato-Dauzier, Nicolas; Lauga, Eric
2015-01-01
Many microfluidic devices use macroscopic pressure differentials to overcome viscous friction and generate flows in microchannels. In this work, we investigate how the chemical and geometric properties of the channel walls can drive a net flow by exploiting the autophoretic slip flows induced along active walls by local concentration gradients of a solute species. We show that chemical patterning of the wall is not required to generate and control a net flux within the channel, rather channel geometry alone is sufficient. Using numerical simulations, we determine how geometric characteristics of the wall influence channel flow rate, and confirm our results analytically in the asymptotic limit of lubrication theory.
Determination of Ice Characteristics for Marine Hydroengineering Structures
Energy Technology Data Exchange (ETDEWEB)
Kantarzhi, I. G., E-mail: kantardgi@yandex.ru [Moscow State University of Civil Engineering (MSGU) (Russian Federation); Maderich, V. S., E-mail: vladmad@gmail.com; Koshebutskii, V. I., E-mail: koshik1@gmail.com [Ukrainian Center of Environmental and Water Projects (UTsÉVP) (Ukraine)
2016-01-15
Problems and potential approaches to determining ice characteristics for sea hydroengineering structures design are considered. A system for numerical modeling of ice dynamics is presented. The system may be used to define ice characteristics on approaches to structures with due regard for local hydrometeorological conditions and ice loads on structures. System application examples are presented for determining computational scenarios for ice loads at structures of the Pevek floating nuclear power plant (FNPP), as well as for the breakwater pier under reconstruction in Vanino. A scenario approach is used to determined ice loads.
Directory of Open Access Journals (Sweden)
KAMBIZ ABEDI
2011-08-01
Full Text Available This paper presents the effects of geometrical structure on microwave and optical properties of traveling wave electroabsorption modulators (TWEAMs based on asymmetric intra-step-barrier coupled double strained quantum wells (AICD-SQW active layer. The AICD-SQW active layer structure has advantages such as very low insertion loss, zero chirp, large Stark shift and high extinction ratio in comparison with the intra-step quantum well (IQW structure. Firstly, the influences of the intrinsic (active layer thickness and width on effective optical index and confinement factor are analyzed. Furthermore, the effect of the intrinsic layer thickness on their transmission line microwave properties such as microwave index, microwave loss, andcharacteristic impedance are evaluated. The thickness and width of active layer are changed from 0 μm to 1.4 μm and 1 μm to 3 μm, respectively. Finally, the frequency response of TWEAM based on AICD-SQW active layer is calculated using circuit model.
Torgersen, Jan; Acharya, Shinjita; Dadlani, Anup Lal; Petousis, Ioannis; Kim, Yongmin; Trejo, Orlando; Nordlund, Dennis; Prinz, Fritz B
2016-04-21
Atomic layer deposition allows the fabrication of BaTiO3 (BTO) ultrathin films with tunable dielectric properties, which is a promising material for electronic and optical technology. Industrial applicability necessitates a better understanding of their atomic structure and corresponding properties. Through the use of element-specific X-ray absorption near edge structure (XANES) analysis, O K-edge of BTO as a function of cation composition and underlying substrate (RuO2 and SiO2) is revealed. By employing density functional theory and multiple scattering simulations, we analyze the distortions in BTO's bonding environment captured by the XANES spectra. The spectral weight shifts to lower energy with increasing Ti content and provides an atomic scale (microscopic) explanation for the increase in leakage current density. Differences in film morphologies in the first few layers near substrate-film interfaces reveal BTO's homogeneous growth on RuO2 and its distorted growth on SiO2. This work links structural changes to BTO thin-film properties and provides insight necessary for optimizing future BTO and other ternary metal oxide-based thin-film devices.
Geometry and topology of geometric limits I
Ohshika, Ken'ichi
2010-01-01
In this paper, we are concerned with hyperbolic 3-manifolds $\\hyperbolic^3/G$ such that $G$ are geometric limits of Kleinian surface groups isomorphic to $\\pi_1(S)$ for a finite-type hyperbolic surface $S$. In the first of the three main theorems, we shall show that such a hyperbolic 3-manifold is uniformly bi-Lipschitz homeomorphic to a model manifold which has a structure called brick decomposition and is embedded in $S \\times (0,1)$. Conversely, any such manifold admitting a brick decomposition with reasonable conditions is bi-Lipschitz homeomorphic to a hyperbolic manifold corresponding to some geometric limit of quasi-Fuchsian groups. Finally, it will be shown that we can define end invariants for hyperbolic 3-manifolds appearing as geometric limits of Kleinian surface groups, and that the homeomorphism type and the end invariants determine the isometric type of a manifold, which is analogous to the ending lamination theorem for the case of finitely generated Kleinian groups.
Report on Workshop on Geometric Scattering
DEFF Research Database (Denmark)
As part of the activities of MaPhySto a workshop on geometric scattering was organized at University of Aarhus, November 5-7, 1998. The workshop was narrowly focused on geometric scattering, and in particular the use of geometric scattering in understanding the structure of the scattering operator...... for the quantum mechanical many-body problem. A number of other questions were also discussed in detail, including the resonances and various geometric questions. This report includes the program of the workshop, a collection of previews, abstracts, and reports on the lectures, with extensive references....
Ab initio structure determination via powder X-ray diffraction
Indian Academy of Sciences (India)
Digamber G Porob; T N Guru Row
2001-10-01
Structure determination by powder X-ray diffraction data has gone through a recent surge since it has become important to get to the structural information of materials which do not yield good quality single crystals. Although the method of structure completion when once the starting model is provided is facile through the Rietveld refinement technique, the structure solution ab initio os still not push-button technology. In this article a survey of the recent development in this area is provided with an illustration of the structure determination of -NaBi3V2O10.
Rule-based transformations for geometric modelling
Directory of Open Access Journals (Sweden)
Thomas Bellet
2011-02-01
Full Text Available The context of this paper is the use of formal methods for topology-based geometric modelling. Topology-based geometric modelling deals with objects of various dimensions and shapes. Usually, objects are defined by a graph-based topological data structure and by an embedding that associates each topological element (vertex, edge, face, etc. with relevant data as their geometric shape (position, curve, surface, etc. or application dedicated data (e.g. molecule concentration level in a biological context. We propose to define topology-based geometric objects as labelled graphs. The arc labelling defines the topological structure of the object whose topological consistency is then ensured by labelling constraints. Nodes have as many labels as there are different data kinds in the embedding. Labelling constraints ensure then that the embedding is consistent with the topological structure. Thus, topology-based geometric objects constitute a particular subclass of a category of labelled graphs in which nodes have multiple labels.
Rule-based transformations for geometric modelling
Bellet, Thomas; Gall, Pascale Le; 10.4204/EPTCS.48.5
2011-01-01
The context of this paper is the use of formal methods for topology-based geometric modelling. Topology-based geometric modelling deals with objects of various dimensions and shapes. Usually, objects are defined by a graph-based topological data structure and by an embedding that associates each topological element (vertex, edge, face, etc.) with relevant data as their geometric shape (position, curve, surface, etc.) or application dedicated data (e.g. molecule concentration level in a biological context). We propose to define topology-based geometric objects as labelled graphs. The arc labelling defines the topological structure of the object whose topological consistency is then ensured by labelling constraints. Nodes have as many labels as there are different data kinds in the embedding. Labelling constraints ensure then that the embedding is consistent with the topological structure. Thus, topology-based geometric objects constitute a particular subclass of a category of labelled graphs in which nodes hav...
Geometrical description of denormalized thermodynamic manifold
Institute of Scientific and Technical Information of China (English)
Wu Li-Ping; Sun Hua-Fei; Cao Li-Mei
2009-01-01
In view of differential geometry,the state space of thermodynamic parameters is investigated. Here the geometrical structures of the denormalized thermodynamic manifold are considered. The relation of their geometrical metrics is obtained. Moreover an example is used to illustrate our conclusions.
Zhang, Aiwu
2016-01-01
The geometric-mean method is often used to estimate the spatial resolution of a position-sensitive detector probed by tracks. It calculates the resolution solely from measured track data without using a detailed tracking simulation and without considering multiple Coulomb scattering effects. Two separate linear track fits are performed on the same data, one excluding and the other including the hit from the probed detector. The geometric mean of the widths of the corresponding exclusive and inclusive residual distributions for the probed detector is then taken as a measure of the intrinsic spatial resolution of the probed detector: $\\sigma=\\sqrt{\\sigma_{ex}\\cdot\\sigma_{in}}$. The validity of this method is examined for a range of resolutions with a stand-alone Geant4 Monte Carlo simulation that specifically takes multiple Coulomb scattering in the tracking detector materials into account. Using simulated as well as actual tracking data from a representative beam test scenario, we find that the geometric-mean ...
Geometrization of Trace Formulas
Frenkel, Edward
2010-01-01
Following our joint work arXiv:1003.4578 with Robert Langlands, we make the first steps toward developing geometric methods for analyzing trace formulas in the case of the function field of a curve defined over a finite field. We also suggest a conjectural framework of geometric trace formulas for curves defined over the complex field, which exploits the categorical version of the geometric Langlands correspondence.
Localized Geometric Query Problems
Augustine, John; Maheshwari, Anil; Nandy, Subhas C; Roy, Sasanka; Sarvattomananda, Swami
2011-01-01
A new class of geometric query problems are studied in this paper. We are required to preprocess a set of geometric objects $P$ in the plane, so that for any arbitrary query point $q$, the largest circle that contains $q$ but does not contain any member of $P$, can be reported efficiently. The geometric sets that we consider are point sets and boundaries of simple polygons.
Algorithms for Determining Physical Responses of Structures Under Load
Richards, W. Lance; Ko, William L.
2012-01-01
Ultra-efficient real-time structural monitoring algorithms have been developed to provide extensive information about the physical response of structures under load. These algorithms are driven by actual strain data to measure accurately local strains at multiple locations on the surface of a structure. Through a single point load calibration test, these structural strains are then used to calculate key physical properties of the structure at each measurement location. Such properties include the structure s flexural rigidity (the product of the structure's modulus of elasticity, and its moment of inertia) and the section modulus (the moment of inertia divided by the structure s half-depth). The resulting structural properties at each location can be used to determine the structure s bending moment, shear, and structural loads in real time while the structure is in service. The amount of structural information can be maximized through the use of highly multiplexed fiber Bragg grating technology using optical time domain reflectometry and optical frequency domain reflectometry, which can provide a local strain measurement every 10 mm on a single hair-sized optical fiber. Since local strain is used as input to the algorithms, this system serves multiple purposes of measuring strains and displacements, as well as determining structural bending moment, shear, and loads for assessing real-time structural health. The first step is to install a series of strain sensors on the structure s surface in such a way as to measure bending strains at desired locations. The next step is to perform a simple ground test calibration. For a beam of length l (see example), discretized into n sections and subjected to a tip load of P that places the beam in bending, the flexural rigidity of the beam can be experimentally determined at each measurement location x. The bending moment at each station can then be determined for any general set of loads applied during operation.
Directory of Open Access Journals (Sweden)
Kazimierz Zaleski
2017-06-01
Full Text Available The article presents the research results of roughness and topography of the surface of Inconel 718 nickel alloy after shot peening. Evaluation of stereometric properties of the surface layer of the examined material was performed based on the amplitude, height and Abbott-Firestone curve parametres. The shot peening was carried out on the impulse shot peening stand. The impact energy Ej, distance between the traces xs and the ball diameter dk were changed in the range: Ej = 60 ÷ 240 mJ, xs = 0,15 ÷ 0,5 mm, dk = 3,95 ÷ 12,45 mm. The T8000 RC 120-140 device of the Hommel-Etamic company, along with the software, was used for measuring the surface roughness and for determining the material bearing curve. As a result of the machin-ing, the surface roughness was reduced and the selected functional parameters were improved.
Energy Technology Data Exchange (ETDEWEB)
C Patridge; C Jaye; T Abtew; B Ravel; D Fischer; A Marschilok; P Zhang; K Takeuchi; E Takeuchi; S Baneerjee
2011-12-31
Bimetallic phosphorus oxides have emerged as attractive candidates for use as cathode materials in the next generation of lithium-based batteries owing to the operation of multielectron transfer processes and thermochemical stabilities conferred by the incorporation of phosphate groups. In particular silver vanadium phosphorus oxide, Ag{sub 2}VO{sub 2}PO{sub 4}, shows a much desired in situ conductivity enhancement upon discharge resulting in inherently high power capability with minimal conductive additives needed. However, the amorphization of Ag{sub 2}VO{sub 2}PO{sub 4} during electrochemical discharge precludes the use of standard diffraction tools to monitor changes in the local electronic and geometric structure. Here, we have utilized a combination of V K-, V L-, Ag K-, and O K-edge X-ray absorption fine structure spectroscopy to determine the local vanadium and silver oxidation states, local coordination geometry, and stoichiometry for Ag{sub 2}VO{sub 2}PO{sub 4} samples with varying extents of electrochemical lithiation. Soft X-ray V L- and O K-edge measurements provide a detailed orbital-specific picture of changes in vanadium electronic structure upon discharge.
Mayhall, Nicholas J; Becher, Edwin L; Chowdhury, Arefin; Raghavachari, Krishnan
2011-03-24
We have conducted a comparative computational investigation of the molecular structure and water adsorption properties of molybdenum oxide and sulfide clusters using density functional theory methods. We have found that while Mo₃O₆⁻ and Mo₃S₆⁻ assume very similar ring-type isomers, Mo₃O₉⁻ and Mo₃S₉⁻ clusters are very different with Mo₃O₉⁻ having a ring-type structure and Mo₃S₉⁻ having a more open, linear-type geometry. The more rigid ∠(Mo-S-Mo) bond angle is the primary geometric property responsible for producing such different lowest energy isomers. By computing molecular complexation energies, it is observed that water is found to adsorb more strongly to Mo₃O₆⁻ than to Mo₃S₆⁻, due to a stronger oxide-water hydrogen bond, although dispersion effects reduce this difference when molybdenum centers contribute to the binding. Investigating the energetics of dissociative water addition to Mo₃X₆⁻ clusters, we find that, while the oxide cluster shows kinetic site-selectivity (bridging position vs terminal position), the sulfide cluster exhibits thermodynamic site-selectivity.
Ren, Xue-Feng; Tang, Hong-Qu; Kang, Guo-Jun
2017-05-07
The geometrical structures and photophysical properties of Ir(4,6-dFppy)₂(pic) (FIrpic) and its derivative (o-FIr, m-FIr, p-FIr) with dimethylamine substituted at the picolinic acid (N(∧)O) ligand were fully investigated by density functional theory and time-dependent density functional theory. The simulated electronic structure, as well as absorption and emission spectra of FIrpic are in good agreement with the experimental observations. The introduction of dimethylamine at the N(∧)O ligand at different positions is beneficial to extend the π-electron delocalization, increase HOMO energy levels, and hence improve the hole injection and transfer ability compared with those of FIrpic. Furthermore, o-FIr, m-FIr, and p-FIr have large absorption intensity and participation of metal-to-ligand charge transfer (MLCT) contribution in the main absorption spectra, which would be useful to improve the intersystem crossing (ISC) from the singlet to triplet excited state. More importantly, the high quantum yield of o-FIr (which is explained based on the detailed analysis of triplet energy, ET1), participation of ³MLCT contribution in the phosphorescent spectra, and energy difference between ³MLCT and triplet metal centered (³MC) d-d excited state compared with m-FIr and p-FIr indicate that o-FIr is expected to be an excellent blue phosphorescence emitter with high efficiency.
Bensaci, Jalil; Chen, Zhao Yang; Mack, M. Catherine; Guillaud, Martial; Stamatas, Georgios N.
2015-09-01
Reflectance confocal microscopy is successfully used in infant skin research. Infant skin structure, function, and composition are undergoing a maturation process. We aimed to uncover how the epidermal architecture and cellular topology change with time. Images were collected from three age groups of healthy infants between one and four years of age and adults. Cell centers were manually identified on the images at the stratum granulosum (SG) and stratum spinosum (SS) levels. Voronoi diagrams were used to calculate geometrical and topological parameters. Infant cell density is higher than that of adults and decreases with age. Projected cell area, cell perimeter, and average distance to the nearest neighbors increase with age but do so distinctly between the two layers. Structural entropy is different between the two strata, but remains constant with time. For all ages and layers, the distribution of the number of nearest neighbors is typical of a cooperator network architecture. The topological analysis provides evidence of the maturation process in infant skin. The differences between infant and adult are more pronounced in the SG than SS, while cell cooperation is evident in all cases of healthy skin examined.
Target selection and determination of function in structural genomics.
Watson, James D; Todd, Annabel E; Bray, James; Laskowski, Roman A; Edwards, Aled; Joachimiak, Andrzej; Orengo, Christine A; Thornton, Janet M
2003-01-01
The first crucial step in any structural genomics project is the selection and prioritization of target proteins for structure determination. There may be a number of selection criteria to be satisfied, including that the proteins have novel folds, that they be representatives of large families for which no structure is known, and so on. The better the selection at this stage, the greater is the value of the structures obtained at the end of the experimental process. This value can be further enhanced once the protein structures have been solved if the functions of the given proteins can also be determined. Here we describe the methods used at either end of the experimental process: firstly, sensitive sequence comparison techniques for selecting a high-quality list of target proteins, and secondly the various computational methods that can be applied to the eventual 3D structures to determine the most likely biochemical function of the proteins in question.
Fang, Wei-Hai
2008-03-01
Mechanistic photodissociation of a polyatomic molecule has long been regarded as an intellectually challenging area of chemical physics, the results of which are relevant to atmospheric chemistry, biological systems, and many application fields. Carbonyl compounds play a unique role in the development of our understanding of the spectroscopy, photochemistry, and photophysics of polyatomic molecules and their photodissociation has been the subject of numerous studies over many decades. Upon irradiation, a molecule can undergo internal conversion (IC) and intersystem crossing (ISC) processes, besides photochemical and other photophysical processes. Transient intermediates formed in the IC and ISC radiationless processes, which are termed "dark", are not amenable to detection by conventional light absorption or emission. However, these dark intermediates play critical roles in IC and ISC processes and thus are essential to understanding mechanistic photochemistry of a polyatomic molecule. We have applied the multiconfiguration complete active space self-consistent field (CASSCF) method to determine the dark transient structures involved in radiationless processes for acetophenone and the related aromatic carbonyl compounds. The electronic and geometric structures predicted for the dark states are in a good agreement with those determined by ultrafast electron diffraction experiments. Intersection structure of different electronic states provides a very efficient "funnel" for the IC or ISC process. However, experimental determination of the intersection structure involved in radiationless transitions of a polyatomic molecule is impossible at present. We have discovered a minimum energy crossing point among the three potential energy surfaces (S1, T1, and T2) that appears to be common to a wide variety of aromatic carbonyl compounds with a constant structure. This new type of crossing point holds the key to understanding much about radiationless processes after
Energy Technology Data Exchange (ETDEWEB)
Widjaja, Hantarto [School of Engineering & Information Technology, Murdoch University, Murdoch, WA 6150 (Australia); Jiang, Zhong-Tao, E-mail: Z.Jiang@murdoch.edu.au [School of Engineering & Information Technology, Murdoch University, Murdoch, WA 6150 (Australia); Altarawneh, Mohammednoor [School of Engineering & Information Technology, Murdoch University, Murdoch, WA 6150 (Australia); Yin, Chun-Yang [School of Science and Engineering, Teesside University, Borough Road, Middlesbrough TS1 3BA (United Kingdom); Goh, Bee-Min [School of Chemistry, Bedson Building, Newcastle University, NE1 7RU United Kingdom (United Kingdom); Mondinos, Nicholas [School of Engineering & Information Technology, Murdoch University, Murdoch, WA 6150 (Australia); Amri, Amun [Department of Chemical Engineering, University of Riau, Pekanbaru (Indonesia); Dlugogorski, Bogdan Z. [School of Engineering & Information Technology, Murdoch University, Murdoch, WA 6150 (Australia)
2016-06-15
Highlights: • We examined the orientation (zigzag, armchair) effects of F/Cl-adsorbed graphene. • Both F/Cl-adsorbed graphene systems show contrasting adsorption trends. • F favours full and 25% adsorption coverage while Cl favours 25% adsorption coverage. - Abstract: Elemental adsorption on graphene offers an effective procedure in fine-tuning electronic and mechanical properties of graphene. The effects of dopants depend on adsorption site, the degree of coverage as well as on the configuration of the deployed supercell. In this contribution, the density functional theory (DFT) calculations were performed to investigate the electronic structures of F and Cl adsorption (double-sided, top site) on graphene in terms of adsorption orientation, atomic ratios, i.e., from C:F/Cl = 18:2 to C:F/Cl = 2:2. Despite being members of the halogens group, F- and Cl-adsorbed on graphene show contrasting trends. F is adsorbed to graphene more strongly than Cl. F favours full and 25% adsorption coverage, while Cl favours 25% coverage. Both F and Cl cases open band gap (at Fermi energy) at certain atomic concentration coverage, but none creates magnetization.
Directory of Open Access Journals (Sweden)
Shahid Ali
2014-07-01
Full Text Available This paper presents results from an experimental study which was conducted at Technical University Delft, Netherland. The research was made on obstructions resembling weirs in an open channel. This weir-type obstruction was a representative of groyne/dike in a natural channel. The experimentation was performed in the laboratory for different values of inflow (25 l/sec and 40 l/sec, weir with and without vegetation and with different leeward slopes of the weir (1:4 and 1:7. The results were obtained for Reynolds normal stresses, longitudinal and vertical velocities. A comparison was made between the results of 1:4 and 1:7 leeward slope ratios. The data was collected with a LDA (Laser Doppler Anemometer. The vegetation was modeled with vertical circular rods placed over the crest of the weir. The blockage area due to this vegetation was 25% of the total area. The velocity data was gathered at around ten locations both at upstream and downstream the weir to get an insight into the flow structure. The results have been presented in the shape of vertical profiles both for velocities as well as Reynolds stresses at different locations of the channel.
Cryo-EM Structure Determination Using Segmented Helical Image Reconstruction.
Fromm, S A; Sachse, C
2016-01-01
Treating helices as single-particle-like segments followed by helical image reconstruction has become the method of choice for high-resolution structure determination of well-ordered helical viruses as well as flexible filaments. In this review, we will illustrate how the combination of latest hardware developments with optimized image processing routines have led to a series of near-atomic resolution structures of helical assemblies. Originally, the treatment of helices as a sequence of segments followed by Fourier-Bessel reconstruction revealed the potential to determine near-atomic resolution structures from helical specimens. In the meantime, real-space image processing of helices in a stack of single particles was developed and enabled the structure determination of specimens that resisted classical Fourier helical reconstruction and also facilitated high-resolution structure determination. Despite the progress in real-space analysis, the combination of Fourier and real-space processing is still commonly used to better estimate the symmetry parameters as the imposition of the correct helical symmetry is essential for high-resolution structure determination. Recent hardware advancement by the introduction of direct electron detectors has significantly enhanced the image quality and together with improved image processing procedures has made segmented helical reconstruction a very productive cryo-EM structure determination method.
Exploring New Geometric Worlds
Nirode, Wayne
2015-01-01
When students work with a non-Euclidean distance formula, geometric objects such as circles and segment bisectors can look very different from their Euclidean counterparts. Students and even teachers can experience the thrill of creative discovery when investigating these differences among geometric worlds. In this article, the author describes a…
Crystallization and Structure Determination of Superantigens and Immune Receptor Complexes.
Rödström, Karin E J; Lindkvist-Petersson, Karin
2016-01-01
Structure determination of superantigens and the complexes they form with immune receptors have over the years provided insight in their modes of action. This technique requires growing large and highly ordered crystals of the superantigen or receptor-superantigen complex, followed by exposure to X-ray radiation and data collection. Here, we describe methods for crystallizing superantigens and superantigen-receptor complexes using the vapor diffusion technique, how the crystals may be optimized, and lastly data collection and structure determination.
Structure factor determination of amorphous materials by neutron diffraction
Energy Technology Data Exchange (ETDEWEB)
Cuello, Gabriel J [Institut Laue Langevin, 6 rue Jules Horowitz, BP 156, F-38042 Grenoble Cedex 9 (France)], E-mail: cuello@ill.eu
2008-06-18
An introduction is given to structure factor determination by means of neutron diffraction. The method of isotopic substitution, which allows us to separate the partial correlation functions, is also presented. Suitable instruments, the experimental procedures, and corrections are described. Other less-conventional techniques such as isomorphic substitution and anomalous dispersion are also discussed. Finally, examples of the structure factor determination in chalcogenide, molecular, telluride and phosphate glasses are discussed in order to illustrate the usefulness of the neutron diffraction technique.
Allison, M C; Avdeev, M; Schmid, S; Liu, S; Söhnel, T; Ling, C D
2016-06-21
Fe4Si2Sn7O16 has a unique crystal structure that contains alternating layers of Fe(2+) ions octahedrally coordinated by O (oxide layer) and Sn (stannide layer), bridged by SiO4 tetrahedra. The formula can be written as FeFe3Si2Sn7O16 to emphasise the distinction between the layers. Here, we report the changes in structure and properties as iron is selectively replaced by manganese in the oxide layer. Solid-state synthesis was used to produce polycrystalline samples of Fe(Fe3-xMnx)Si2Sn7O16 for x≤ 2.55, the structures of which were characterised using high-resolution synchrotron X-ray and neutron powder diffraction. Single-crystal samples were also grown at x = 0.35, 0.95, 2.60 and characterised by single crystal X-ray diffraction. We show that manganese is doped exclusively into the oxide layer, and that this layer contains exclusively magnetically active high-spin M(2+) transition metal cations; while the stannide layer only accommodates non-magnetic low-spin Fe(2+). All samples show clear evidence of geometrically frustrated magnetism, which we associate with the fact that the topology of the high-spin M(2+) ions in the oxide layer describes a perfect kagomé lattice. Despite this frustration, the x = 0 and x = 2.55 samples undergo long-range antiferromagnetic ordering transitions at 3.0 K and 2.5 K, respectively.
NMRFAM-SDF: a protein structure determination framework
Energy Technology Data Exchange (ETDEWEB)
Dashti, Hesam; Lee, Woonghee; Tonelli, Marco; Cornilescu, Claudia C.; Cornilescu, Gabriel; Assadi-Porter, Fariba M.; Westler, William M.; Eghbalnia, Hamid R.; Markley, John L., E-mail: markley@nmrfam.wisc.edu [University of Wisconsin-Madison, National Magnetic Resonance Facility at Madison, Biochemistry Department (United States)
2015-08-15
The computationally demanding nature of automated NMR structure determination necessitates a delicate balancing of factors that include the time complexity of data collection, the computational complexity of chemical shift assignments, and selection of proper optimization steps. During the past two decades the computational and algorithmic aspects of several discrete steps of the process have been addressed. Although no single comprehensive solution has emerged, the incorporation of a validation protocol has gained recognition as a necessary step for a robust automated approach. The need for validation becomes even more pronounced in cases of proteins with higher structural complexity, where potentially larger errors generated at each step can propagate and accumulate in the process of structure calculation, thereby significantly degrading the efficacy of any software framework. This paper introduces a complete framework for protein structure determination with NMR—from data acquisition to the structure determination. The aim is twofold: to simplify the structure determination process for non-NMR experts whenever feasible, while maintaining flexibility by providing a set of modules that validate each step, and to enable the assessment of error propagations. This framework, called NMRFAM-SDF (NMRFAM-Structure Determination Framework), and its various components are available for download from the NMRFAM website ( http://nmrfam.wisc.edu/software.htm http://nmrfam.wisc.edu/software.htm )
China Takes the Lead in the Structural Determination of Lumbrokinase
Institute of Scientific and Technical Information of China (English)
无
2004-01-01
@@ After five years of arduous work, CAS scientists re cently succeeded in determining the structure of lumbrokinase (earthworm fibrinolytic enzyme),shedding light on the understanding of this drug at the molecular level and laying a foundation for drug design based on its structure.
Institute of Scientific and Technical Information of China (English)
无
2001-01-01
The differences of arrhythmias among distinct left ventricular geometric patterns in the patients with essential hypertension were studied. 179 patients with essential hypertension received 24 h dynamic ECG recording, ambulatory blood pressure monitoring, echocardiography examination, etc. According to the examinations, left ventricular geometric patterns and arrhythmias were identified. The comparison of morbidity of arrhythmias between the left ventricular remodeling group and the normal geometric pattern group was performed. The multiple stepwise regression analysis was carried out to identify the independent determinants of arrhythmias. After these predictors were controlled or adjusted, the severity of arrhythmias among different left ventricular geometric patterns was compared. It was found that the morbidity of atrial arrhythmia, ventricular arrhythmia and complex ventricular arrhythmias in the left ventricular remodeling group was significantly higher than in the normal geometric pattern group respectively. There were many independent factors influencing on arrhythmias in essential hypertension. Of all these factors, some indices of left ventricular anatomic structure, grade of hypertension, left atrial inner dimension, E/A, diastolic blood pressure load value at night and day average heart rate and so on were very important. After the above-mentioned factors were adjusted, the differences of the orders of arrhythmias between partial geometric patterns were reserved, which resulted from the differences of the geometric patterns. Many factors contributed to arrhythmias of essential hypertension, such as grade of hypertension, LVMI, LA, PWT and so on. The severity of arrhythmias was different in different left ventricular geometric patterns.
The Determinants of Capital Structure: Some Evidence from Banks
Heider, Florian; Gropp, Reint
2008-01-01
This paper documents that standard cross-sectional determinants of firm leverage also apply to the capital structure of large banks in the United States and Europe. We find a remarkable consistency in sign, significance and economic magnitude. Like non-financial firms, banks appear to have stable capital structures at levels that are specific to each individual bank. The results suggest that capital requirements may only be of second-order importance for banks’ capital structures and confirm ...
A geometric approach to acyclic orientations
Ehrenborg, Richard
2009-01-01
The set of acyclic orientations of a connected graph with a given sink has a natural poset structure. We give a geometric proof of a result of Jim Propp: this poset is the disjoint union of distributive lattices.
Labor Market Structure and Salary Determination among Professional Basketball Players.
Wallace, Michael
1988-01-01
The author investigates the labor market structure and determinants of salaries for professional basketball players. An expanded version of the resource perspective is used. A three-tiered model of labor market segmentation is revealed for professional basketball players, but other variables also are important in salary determination. (Author/CH)
Directory of Open Access Journals (Sweden)
Toh Pek–Lan
2015-01-01
Full Text Available We have employed first principle Density Functional Theory (DFT investigations to study the physical and electronic properties of 4–Azidomethyl–6–isopropyl–2H–chromen–2–one, C13H13N3O2. Complete geometry optimization calculations were carried out to find local energy minimum of the molecular system using the B3LYP approach with a variety of basis sets. The optimized geometries were then used to determine the HOMO–LUMO gaps, Mulliken atomic charges, and others. Our calculation results show that the computed geometrical properties of C13H13N3O2 cluster model are in good agreement with the corresponding measured experimental value. The calculated energies obtained are close to each other using the B3LYP density functional method combined with a variety of basis sets. Furthermore, using B3LYP/6–31G** method, the oxygen–attached carbon, C2 atom has the highest positively charge, with the corresponding value of +0.59. For both oxygen atoms (O1 and O2, the calculated charge values obtained are about –0.52 and –0.46, respectively.
Guiding light via geometric phases
Slussarenko, Sergei; Jisha, Chandroth P; Piccirillo, Bruno; Santamato, Enrico; Assanto, Gaetano; Marrucci, Lorenzo
2015-01-01
Known methods for transverse confinement and guidance of light can be grouped into a few basic mechanisms, the most common being metallic reflection, total internal reflection and photonic-bandgap (or Bragg) reflection. All of them essentially rely on changes of the refractive index, that is on scalar properties of light. Recently, processes based on "geometric Berry phases", such as manipulation of polarization states or deflection of spinning-light rays, have attracted considerable interest in the contexts of singular optics and structured light. Here, we disclose a new approach to light waveguiding, using geometric Berry phases and exploiting polarization states and their handling. This can be realized in structured three-dimensional anisotropic media, in which the optic axis lies orthogonal to the propagation direction and is modulated along it and across the transverse plane, so that the refractive index remains constant but a phase distortion can be imposed on a beam. In addition to a complete theoretic...
Integral membrane protein structure determination using pseudocontact shifts
Energy Technology Data Exchange (ETDEWEB)
Crick, Duncan J.; Wang, Jue X. [University of Cambridge, Department of Biochemistry (United Kingdom); Graham, Bim; Swarbrick, James D. [Monash University, Monash Institute of Pharmaceutical Sciences (Australia); Mott, Helen R.; Nietlispach, Daniel, E-mail: dn206@cam.ac.uk [University of Cambridge, Department of Biochemistry (United Kingdom)
2015-04-15
Obtaining enough experimental restraints can be a limiting factor in the NMR structure determination of larger proteins. This is particularly the case for large assemblies such as membrane proteins that have been solubilized in a membrane-mimicking environment. Whilst in such cases extensive deuteration strategies are regularly utilised with the aim to improve the spectral quality, these schemes often limit the number of NOEs obtainable, making complementary strategies highly beneficial for successful structure elucidation. Recently, lanthanide-induced pseudocontact shifts (PCSs) have been established as a structural tool for globular proteins. Here, we demonstrate that a PCS-based approach can be successfully applied for the structure determination of integral membrane proteins. Using the 7TM α-helical microbial receptor pSRII, we show that PCS-derived restraints from lanthanide binding tags attached to four different positions of the protein facilitate the backbone structure determination when combined with a limited set of NOEs. In contrast, the same set of NOEs fails to determine the correct 3D fold. The latter situation is frequently encountered in polytopical α-helical membrane proteins and a PCS approach is thus suitable even for this particularly challenging class of membrane proteins. The ease of measuring PCSs makes this an attractive route for structure determination of large membrane proteins in general.
Structural determination of intact proteins using mass spectrometry
Kruppa, Gary; Schoeniger, Joseph S.; Young, Malin M.
2008-05-06
The present invention relates to novel methods of determining the sequence and structure of proteins. Specifically, the present invention allows for the analysis of intact proteins within a mass spectrometer. Therefore, preparatory separations need not be performed prior to introducing a protein sample into the mass spectrometer. Also disclosed herein are new instrumental developments for enhancing the signal from the desired modified proteins, methods for producing controlled protein fragments in the mass spectrometer, eliminating complex microseparations, and protein preparatory chemical steps necessary for cross-linking based protein structure determination.Additionally, the preferred method of the present invention involves the determination of protein structures utilizing a top-down analysis of protein structures to search for covalent modifications. In the preferred method, intact proteins are ionized and fragmented within the mass spectrometer.
Geometric Hyperplanes: Desargues Encodes Doily
Saniga, Metod
2011-01-01
It is shown that the structure of the generalized quadrangle of order two is fully encoded in the properties of the Desargues configuration. A point of the quadrangle is represented by a geometric hyperplane of the Desargues configuration and its line by a set of three hyperplanes such that one of them is the complement of the symmetric difference of the remaining two and they all share a pair of non-collinear points.
Geometric characteristics of clouds from ceilometer measurements and radiosounding methods
Costa Surós, Montse
2014-01-01
Improving methods for automatic and continuous description of cloud has a huge importance in order to determine the role of clouds in climate and their contribution to climate change. The geometric characteristics of clouds, such as the cloud cover and the cloud vertical structure (CVS), including the cloud base height (CBH) which is linked to cloud type, are very important for describing the impact clouds have on the atmosphere. It is presented a complete study of the cloud cover and the...
Geometric Control of Patterned Linear Systems
Hamilton, Sarah C
2012-01-01
This monograph is aiming at researchers of systems control, especially those interested in multiagent systems, distributed and decentralized control, and structured systems. The book assumes no prior background in geometric control theory; however, a first year graduate course in linear control systems is desirable. Since not all control researchers today are exposed to geometric control theory, the book also adopts a tutorial style by way of examples that illustrate the geometric and abstract algebra concepts used in linear geometric control. In addition, the matrix calculations required for the studied control synthesis problems of linear multivariable control are illustrated via a set of running design examples. As such, some of the design examples are of higher dimension than one may typically see in a text; this is so that all the geometric features of the design problem are illuminated.
SiBr4--prediction and determination of crystal structures.
Wolf, Alexandra K; Glinnemann, Jürgen; Schmidt, Martin U; Tong, Jianwei; Dinnebier, Robert E; Simon, Arndt; Köhler, Jürgen
2009-06-01
For SiBr4 no crystal structures have been reported yet. In this work the crystal structures of SiBr4 were predicted by global lattice-energy minimizations using force-field methods. Over an energy range of 5 kJ mol(-1) above the global minimum ten possible structures were found. Two of these structures were experimentally determined from X-ray synchrotron powder diffraction data: The low-temperature beta phase crystallizes in P2(1)/c, the high-temperature alpha phase in Pa3. Temperature-dependant X-ray powder diffraction shows that the phase transition occurs at 168 K.
SiBr4 - Prediction and Determination of Crystal Structures
Energy Technology Data Exchange (ETDEWEB)
Wolf, A.; Glinnemann, J; Schmidt, M; Tong, J; Dinnebier, R; Simon, A; Kohler, J
2009-01-01
For SiBr4 no crystal structures have been reported yet. In this work the crystal structures of SiBr4 were predicted by global lattice-energy minimizations using force-field methods. Over an energy range of 5 kJ mol-1 above the global minimum ten possible structures were found. Two of these structures were experimentally determined from X-ray synchrotron powder diffraction data: The low-temperature [beta] phase crystallizes in P21/c, the high-temperature [alpha] phase in Pa overline3. Temperature-dependant X-ray powder diffraction shows that the phase transition occurs at 168 K.
Capital Structure Determinants of Small and Medium Enterprises in Croatia
Directory of Open Access Journals (Sweden)
Nataša Šarlija
2016-09-01
Full Text Available Most of the research about capital structure is focused towards two theories: trade off theory (TOT and pecking order theory (POT. The idea is to explore which theory works better in certain conditions and identify the key determinants that affect the capital structure of the company. However, in different countries different determinants with opposite relation to the leverage are found to be significant. Besides, most of the previous researches are oriented on listed companies. The aim of this paper is to analyse the capital structure of small and medium enterprises in Croatia through the analysis of the fundamental determinants of the capital structure. The research was conducted on a data sample of 500 SMEs in Croatia in the period of 2005–2011. On the unbalanced panel data set a linear regression is applied. Influence of determinants on leverage is estimated by a static panel model with random effect and with fixed effect estimation. Four capital structure determinants are analysed: growth, size, profitability and tangible assets. The results of this research support the pecking order theory confirming that SMEs in Croatia are primarily financed frominternally generated funds that affect profitability, growth, tangible assets and enterprise size.
Geometric hashing and object recognition
Stiller, Peter F.; Huber, Birkett
1999-09-01
We discuss a new geometric hashing method for searching large databases of 2D images (or 3D objects) to match a query built from geometric information presented by a single 3D object (or single 2D image). The goal is to rapidly determine a small subset of the images that potentially contain a view of the given object (or a small set of objects that potentially match the item in the image). Since this must be accomplished independent of the pose of the object, the objects and images, which are characterized by configurations of geometric features such as points, lines and/or conics, must be treated using a viewpoint invariant formulation. We are therefore forced to characterize these configurations in terms of their 3D and 2D geometric invariants. The crucial relationship between the 3D geometry and its 'residual' in 2D is expressible as a correspondence (in the sense of algebraic geometry). Computing a set of generating equations for the ideal of this correspondence gives a complete characterization of the view of independent relationships between an object and all of its possible images. Once a set of generators is in hand, it can be used to devise efficient recognition algorithms and to give an efficient geometric hashing scheme. This requires exploiting the form and symmetry of the equations. The result is a multidimensional access scheme whose efficiency we examine. Several potential directions for improving this scheme are also discussed. Finally, in a brief appendix, we discuss an alternative approach to invariants for generalized perspective that replaces the standard invariants by a subvariety of a Grassmannian. The advantage of this is that one can circumvent many annoying general position assumptions and arrive at invariant equations (in the Plucker coordinates) that are more numerically robust in applications.
Some Asymptotic Inference in Multinomial Nonlinear Models (a Geometric Approach)
Institute of Scientific and Technical Information of China (English)
WEIBOCHENG
1996-01-01
A geometric framework is proposed for multinomlat nonlinear modelsbased on a modified vemlon of the geometric structure presented by Bates & Watts[4]. We use this geometric framework to study some asymptotic inference in terms ofcurvtures for multlnomial nonlinear models. Our previous results [15] for ordlnary nonlinear regression models are extended to multlnomlal nonlinear models.
Geometric and engineering drawing
Morling, K
2010-01-01
The new edition of this successful text describes all the geometric instructions and engineering drawing information that are likely to be needed by anyone preparing or interpreting drawings or designs with plenty of exercises to practice these principles.
Bledsoe, Gloria J
1987-01-01
The game of "Guess What" is described as a stimulating vehicle for students to consider the unifying or distinguishing features of geometric figures. Teaching suggestions as well as the gameboard are provided. (MNS)
Birthday Cake Activity Structured Arrangement for Helping Children Determining Quantities
Directory of Open Access Journals (Sweden)
Neni Mariana
2010-07-01
Full Text Available Few researches have been concerned about relation between children’s spatial thinking and number sense. Narrowing for this small research, we focused on one component of spatial thinking, that is structuring objects, and one component of number senses, that is cardinality by determining quantities. This study focused on a design research that was conducted in Indonesia in which we investigated pre-school children’s (between 2 and 3.5 years old ability in making structured arrangement and their ability to determine the quantities by looking at the arrangements. The result shows us that some of the children were able to make such arrangement. However, the children found difficulties either to determine quantities from those arrangements or to compare some structures to easily recognize number of objects.
In cellulo structure determination of a novel cypovirus polyhedrin
Energy Technology Data Exchange (ETDEWEB)
Axford, Danny [Diamond Light Source Ltd, Harwell Oxford, Didcot OX11 0DE (United Kingdom); Ji, Xiaoyun [University of Oxford, Oxford OX3 7BN (United Kingdom); Stuart, David I. [Diamond Light Source Ltd, Harwell Oxford, Didcot OX11 0DE (United Kingdom); University of Oxford, Oxford OX3 7BN (United Kingdom); Sutton, Geoff, E-mail: geoff@strubi.ox.ac.uk [University of Oxford, Oxford OX3 7BN (United Kingdom); Diamond Light Source Ltd, Harwell Oxford, Didcot OX11 0DE (United Kingdom)
2014-05-01
The crystal structure of a previously unsolved type of cypovirus polyhedrin has been determined from data collected directly from frozen live insect cells. This work demonstrates that with the use of a microfocus synchrotron beam the structure of a novel viral polyhedrin could be successfully determined from microcrystals within cells, removing the preparatory step of sample isolation and maintaining a favourable biological environment. The data obtained are of high quality, comparable to that obtained from isolated crystals, and enabled a facile structure determination. A small but significant difference is observed between the unit-cell parameters and the mosaic spread of in cellulo and isolated crystals, suggesting that even these robust crystals are adversely affected by removal from the cell.
Saturation and geometrical scaling
Praszalowicz, Michal
2016-01-01
We discuss emergence of geometrical scaling as a consequence of the nonlinear evolution equations of QCD, which generate a new dynamical scale, known as the saturation momentum: Qs. In the kinematical region where no other energy scales exist, particle spectra exhibit geometrical scaling (GS), i.e. they depend on the ratio pT=Qs, and the energy dependence enters solely through the energy dependence of the saturation momentum. We confront the hypothesis of GS in different systems with experimental data.
Geometrical method of decoupling
Baumgarten, C.
2012-12-01
The computation of tunes and matched beam distributions are essential steps in the analysis of circular accelerators. If certain symmetries—like midplane symmetry—are present, then it is possible to treat the betatron motion in the horizontal, the vertical plane, and (under certain circumstances) the longitudinal motion separately using the well-known Courant-Snyder theory, or to apply transformations that have been described previously as, for instance, the method of Teng and Edwards. In a preceding paper, it has been shown that this method requires a modification for the treatment of isochronous cyclotrons with non-negligible space charge forces. Unfortunately, the modification was numerically not as stable as desired and it was still unclear, if the extension would work for all conceivable cases. Hence, a systematic derivation of a more general treatment seemed advisable. In a second paper, the author suggested the use of real Dirac matrices as basic tools for coupled linear optics and gave a straightforward recipe to decouple positive definite Hamiltonians with imaginary eigenvalues. In this article this method is generalized and simplified in order to formulate a straightforward method to decouple Hamiltonian matrices with eigenvalues on the real and the imaginary axis. The decoupling of symplectic matrices which are exponentials of such Hamiltonian matrices can be deduced from this in a few steps. It is shown that this algebraic decoupling is closely related to a geometric “decoupling” by the orthogonalization of the vectors E→, B→, and P→, which were introduced with the so-called “electromechanical equivalence.” A mathematical analysis of the problem can be traced down to the task of finding a structure-preserving block diagonalization of symplectic or Hamiltonian matrices. Structure preservation means in this context that the (sequence of) transformations must be symplectic and hence canonical. When used iteratively, the decoupling
Geometric Rationalization for Freeform Architecture
Jiang, Caigui
2016-06-20
The emergence of freeform architecture provides interesting geometric challenges with regards to the design and manufacturing of large-scale structures. To design these architectural structures, we have to consider two types of constraints. First, aesthetic constraints are important because the buildings have to be visually impressive. Sec- ond, functional constraints are important for the performance of a building and its e cient construction. This thesis contributes to the area of architectural geometry. Specifically, we are interested in the geometric rationalization of freeform architec- ture with the goal of combining aesthetic and functional constraints and construction requirements. Aesthetic requirements typically come from designers and architects. To obtain visually pleasing structures, they favor smoothness of the building shape, but also smoothness of the visible patterns on the surface. Functional requirements typically come from the engineers involved in the construction process. For exam- ple, covering freeform structures using planar panels is much cheaper than using non-planar ones. Further, constructed buildings have to be stable and should not collapse. In this thesis, we explore the geometric rationalization of freeform archi- tecture using four specific example problems inspired by real life applications. We achieve our results by developing optimization algorithms and a theoretical study of the underlying geometrical structure of the problems. The four example problems are the following: (1) The design of shading and lighting systems which are torsion-free structures with planar beams based on quad meshes. They satisfy the functionality requirements of preventing light from going inside a building as shad- ing systems or reflecting light into a building as lighting systems. (2) The Design of freeform honeycomb structures that are constructed based on hex-dominant meshes with a planar beam mounted along each edge. The beams intersect without
Polar metals by geometric design
Kim, T. H.; Puggioni, D.; Yuan, Y.; Xie, L.; Zhou, H.; Campbell, N.; Ryan, P. J.; Choi, Y.; Kim, J.-W.; Patzner, J. R.; Ryu, S.; Podkaminer, J. P.; Irwin, J.; Ma, Y.; Fennie, C. J.; Rzchowski, M. S.; Pan, X. Q.; Gopalan, V.; Rondinelli, J. M.; Eom, C. B.
2016-05-01
Gauss’s law dictates that the net electric field inside a conductor in electrostatic equilibrium is zero by effective charge screening; free carriers within a metal eliminate internal dipoles that may arise owing to asymmetric charge distributions. Quantum physics supports this view, demonstrating that delocalized electrons make a static macroscopic polarization, an ill-defined quantity in metals—it is exceedingly unusual to find a polar metal that exhibits long-range ordered dipoles owing to cooperative atomic displacements aligned from dipolar interactions as in insulating phases. Here we describe the quantum mechanical design and experimental realization of room-temperature polar metals in thin-film ANiO3 perovskite nickelates using a strategy based on atomic-scale control of inversion-preserving (centric) displacements. We predict with ab initio calculations that cooperative polar A cation displacements are geometrically stabilized with a non-equilibrium amplitude and tilt pattern of the corner-connected NiO6 octahedra—the structural signatures of perovskites—owing to geometric constraints imposed by the underlying substrate. Heteroepitaxial thin-films grown on LaAlO3 (111) substrates fulfil the design principles. We achieve both a conducting polar monoclinic oxide that is inaccessible in compositionally identical films grown on (001) substrates, and observe a hidden, previously unreported, non-equilibrium structure in thin-film geometries. We expect that the geometric stabilization approach will provide novel avenues for realizing new multifunctional materials with unusual coexisting properties.
Determinants of Market Structure and the Airline Industry
Raduchel, W.
1972-01-01
The general economic determinants of market structure are outlined with special reference to the airline industry. Included are the following facets: absolute size of firms; distributions of firms by size; concentration; entry barriers; product and service differentiation; diversification; degrees of competition; vertical integration; market boundaries; and economies of scale. Also examined are the static and dynamic properties of market structure in terms of mergers, government policies, and economic growth conditions.
Optimizing an emperical scoring function for transmembrane protein structure determination.
Energy Technology Data Exchange (ETDEWEB)
Young, Malin M.; Sale, Kenneth L.; Gray, Genetha Anne; Kolda, Tamara Gibson
2003-10-01
We examine the problem of transmembrane protein structure determination. Like many other questions that arise in biological research, this problem cannot be addressed by traditional laboratory experimentation alone. An approach that integrates experiment and computation is required. We investigate a procedure which states the transmembrane protein structure determination problem as a bound constrained optimization problem using a special empirical scoring function, called Bundler, as the objective function. In this paper, we describe the optimization problem and some of its mathematical properties. We compare and contrast results obtained using two different derivative free optimization algorithms.
Organizational Structure as a Determinant of Job Burnout.
Bilal, Atif; Ahmed, Hafiz Mushtaq
2017-03-01
This exploratory study determined the impact of organizational structure, particularly participation in decision making, instrumental communication, formalization, integration, and promotional opportunity, on burnout among Pakistani pediatric nurses. Data were collected from pediatric nurses working for Punjab's largest state-run hospital. The findings revealed that participation in decision making, instrumental communication, and promotional opportunity prevented burnout. Formalization contributed to burnout but integration was not related to burnout. Quite interestingly, except for supervisory status, most control variables for this study were not significantly related to emotional burnout. Hence, the hypothesis that organizational structure is a determinant of job burnout was accepted.
Optimizing an emperical scoring function for transmembrane protein structure determination.
Energy Technology Data Exchange (ETDEWEB)
Young, Malin M.; Sale, Kenneth L.; Gray, Genetha Anne; Kolda, Tamara Gibson
2003-10-01
We examine the problem of transmembrane protein structure determination. Like many other questions that arise in biological research, this problem cannot be addressed by traditional laboratory experimentation alone. An approach that integrates experiment and computation is required. We investigate a procedure which states the transmembrane protein structure determination problem as a bound constrained optimization problem using a special empirical scoring function, called Bundler, as the objective function. In this paper, we describe the optimization problem and some of its mathematical properties. We compare and contrast results obtained using two different derivative free optimization algorithms.
Slavnov determinants, Yang-Mills structure constants, and discrete KP
Foda, O
2012-01-01
Using Slavnov's scalar product of a Bethe eigenstate and a generic state in closed XXZ spin-1/2 chains, with possibly twisted boundary conditions, we obtain determinant expressions for tree-level structure constants in 1-loop conformally-invariant sectors in various planar (super) Yang-Mills theories. When certain rapidity variables are allowed to be free rather than satisfy Bethe equations, these determinants become discrete KP tau-functions.
NMR strategies to support medicinal chemistry workflows for primary structure determination.
Oguadinma, Paul; Bilodeau, Francois; LaPlante, Steven R
2017-01-15
Central to drug discovery is the correct characterization of the primary structures of compounds. In general, medicinal chemists make great synthetic and characterization efforts to deliver the intended compounds. However, there are occasions which incorrect compounds are presented, such as those reported for Bosutinib and TIC10. This may be due to a variety of reasons such as uncontrolled reaction schemes, reliance on limited characterization techniques (LC-MS and/or 1D 1H NMR spectra), or even the lack of availability or knowledge of characterization strategies. Here, we present practical NMR approaches that support medicinal chemist workflows for addressing compound characterization issues and allow for reliable primary structure determinations. These strategies serve to differentiate between regioisomers and geometric isomers, distinguish between N- versus O-alkyl analogues, and identify rotamers and atropisomers. Overall, awareness and application of these available NMR methods (e.g. HMBC/HSQC, ROESY and VT experiments, to name only a few) should help practicing chemists to reveal chemical phenomena and avoid mis-assignment of the primary structures of compounds. Copyright © 2016 Elsevier Ltd. All rights reserved.
Ma, Zhongyun; Wang, Pu; Pei, Yong
2016-09-29
Based on the recently reported atomic structures of thiolate-protected Au28(SR)20, Au36(SR)24, Au44(SR)28, and Au52(SR)32 clusters, a family of homogeneous, linear, thiolate-protected gold superstructures containing novel quasi-face-centered-cubic (quasi-fcc) Au-cores is theoretically envisioned, denoted as the Au20+8N(SR)16+4N cluster. By means of density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations, a unified view of the geometric structure, electronic structure, magic stable size and size-dependent NIR absorption properties of Au20+8N(SR)16+4N clusters is provided. We find that the Au20+8N(SR)16+4N clusters demonstrate oscillating transformation energies dependent on N. The odd-N clusters show more favorable (negative) reaction energies than the even-N clusters. The magic stability of recently reported Au28(SR)20, Au36(SR)24, Au44(SR)28, Au52(SR)32 and Au76(SR)44 clusters can be addressed from the relative reaction energies and geometric distortion of Au-cores. A novel 4N + 4 magic electron-number is suggested for the Au20+8N(SR)16+4N cluster. Using the polyhedral skeletal electron pair theory (PSEPT) and the extended Hückel molecular orbital (EHMO) calculations, we suggest that the magic 4N + 4 electron number is correlated with the quasi-fcc Au-cores, which can be viewed as double helical tetrahedron-Au4 chains. The size-dependent optical absorption properties of Au20+8N(SR)16+4N clusters are revealed based on TD-DFT calculations. We propose that these clusters are potential candidates for the experimental synthesis of atomically precise one-dimensional ligand protected gold superstructures with tunable NIR absorption properties.
High-resolution protein structure determination by serial femtosecond crystallography.
Boutet, Sébastien; Lomb, Lukas; Williams, Garth J; Barends, Thomas R M; Aquila, Andrew; Doak, R Bruce; Weierstall, Uwe; DePonte, Daniel P; Steinbrener, Jan; Shoeman, Robert L; Messerschmidt, Marc; Barty, Anton; White, Thomas A; Kassemeyer, Stephan; Kirian, Richard A; Seibert, M Marvin; Montanez, Paul A; Kenney, Chris; Herbst, Ryan; Hart, Philip; Pines, Jack; Haller, Gunther; Gruner, Sol M; Philipp, Hugh T; Tate, Mark W; Hromalik, Marianne; Koerner, Lucas J; van Bakel, Niels; Morse, John; Ghonsalves, Wilfred; Arnlund, David; Bogan, Michael J; Caleman, Carl; Fromme, Raimund; Hampton, Christina Y; Hunter, Mark S; Johansson, Linda C; Katona, Gergely; Kupitz, Christopher; Liang, Mengning; Martin, Andrew V; Nass, Karol; Redecke, Lars; Stellato, Francesco; Timneanu, Nicusor; Wang, Dingjie; Zatsepin, Nadia A; Schafer, Donald; Defever, James; Neutze, Richard; Fromme, Petra; Spence, John C H; Chapman, Henry N; Schlichting, Ilme
2012-07-20
Structure determination of proteins and other macromolecules has historically required the growth of high-quality crystals sufficiently large to diffract x-rays efficiently while withstanding radiation damage. We applied serial femtosecond crystallography (SFX) using an x-ray free-electron laser (XFEL) to obtain high-resolution structural information from microcrystals (less than 1 micrometer by 1 micrometer by 3 micrometers) of the well-characterized model protein lysozyme. The agreement with synchrotron data demonstrates the immediate relevance of SFX for analyzing the structure of the large group of difficult-to-crystallize molecules.
Novel genetic algorithm search procedure for LEED surface structure determination.
Viana, M L; dos Reis, D D; Soares, E A; Van Hove, M A; Moritz, W; de Carvalho, V E
2014-06-04
Low Energy Electron Diffraction (LEED) is one of the most powerful experimental techniques for surface structure analysis but until now only a trial-and-error approach has been successful. So far, fitting procedures developed to optimize structural and nonstructural parameters-by minimization of the R-factor-have had a fairly small convergence radius, suitable only for local optimization. However, the identification of the global minimum among the several local minima is essential for complex surface structures. Global optimization methods have been applied to LEED structure determination, but they still require starting from structures that are relatively close to the correct one, in order to find the final structure. For complex systems, the number of trial structures and the resulting computation time increase so rapidly that the task of finding the correct model becomes impractical using the present methodologies. In this work we propose a new search method, based on Genetic Algorithms, which is able to determine the correct structural model starting from completely random structures. This method-called here NGA-LEED for Novel Genetic Algorithm for LEED-utilizes bond lengths and symmetry criteria to select reasonable trial structures before performing LEED calculations. This allows a reduction of the parameter space and, consequently of the calculation time, by several orders of magnitude. A refinement of the parameters by least squares fit of simulated annealing is performed only at some intermediate stages and in the final step. The method was successfully tested for two systems, Ag(1 1 1)(4 × 4)-O and Au(1 1 0)-(1 × 2), both in theory versus theory and in theory versus experiment comparisons. Details of the implementation as well as the results for these two systems are presented.
Algorithms to automatically quantify the geometric similarity of anatomical surfaces
Boyer, D; Clair, E St; Puente, J; Funkhouser, T; Patel, B; Jernvall, J; Daubechies, I
2011-01-01
We describe new approaches for distances between pairs of 2-dimensional surfaces (embedded in 3-dimensional space) that use local structures and global information contained in inter-structure geometric relationships. We present algorithms to automatically determine these distances as well as geometric correspondences. This is motivated by the aspiration of students of natural science to understand the continuity of form that unites the diversity of life. At present, scientists using physical traits to study evolutionary relationships among living and extinct animals analyze data extracted from carefully defined anatomical correspondence points (landmarks). Identifying and recording these landmarks is time consuming and can be done accurately only by trained morphologists. This renders these studies inaccessible to non-morphologists, and causes phenomics to lag behind genomics in elucidating evolutionary patterns. Unlike other algorithms presented for morphological correspondences our approach does not requir...
A Laboratory Exercise in the Determination of Carbohydrate Structures.
White, Bernard J.; Robyt, John F.
1988-01-01
Describes an experiment in which students are given a naturally occurring oligosaccharide as an unknown and are asked to determine both its monosaccharide composition and its structure. Discusses methods and experimental techniques including thin layer chromatography and the use of enzymes. (CW)
Synthesis and structure determination of novel hexasubstituted cyclohexadienes
Institute of Scientific and Technical Information of China (English)
Hong Mei Qu; Xin Hui Niu; Juan Li; Jun Liu; Li Li Jiang; Jian Ke Tang; Li Shan Zhou
2012-01-01
The linear trienes were obtained in high yields by copper-mediated cycloaddition of 2,5-bis(trimethylsilyl)zirconacyclopentadienes with dimethyl acetylenedicarboxylate (DMAD) which can be quantitatively converted to novel asymmetric hexasubstituted cyclohexadienes with high (E)-stereoselectivity.The structure of cyclohexadienes was determined via X-ray analysis.
Birthday Cake Activity Structured Arrangement for Helping Children Determining Quantities
Mariana, Neni
2010-01-01
Few researches have been concerned about relation between children's spatial thinking and number sense. Narrowing for this small research, we focused on one component of spatial thinking, that is structuring objects, and one component of number senses, that is cardinality by determining quantities. This study focused on a design research that was…
Determining the Cognitive Structures of Geography Teacher Candidates on "Earthquake"
Kaya, Bastürk; Aladag, Caner
2017-01-01
The objective of this study is to determine the cognitive structures of the students of geography teaching department by identifying their conceptual frameworks about the concept of earthquake. A case study design from qualitative research approaches was used in this research. Sample group of the study constitutes 155 students from the Department…
Generative probabilistic models extend the scope of inferential structure determination
DEFF Research Database (Denmark)
Olsson, Simon; Boomsma, Wouter; Frellsen, Jes
2011-01-01
rigorous approach was developed which treats structure determination as a problem of Bayesian inference. In this case, the forcefields are brought in as a prior distribution in the form of a Boltzmann factor. Due to high computational cost, the approach has been only sparsely applied in practice. Here, we...
From bacterial to human dihydrouridine synthase: automated structure determination
Energy Technology Data Exchange (ETDEWEB)
Whelan, Fiona, E-mail: fiona.whelan@york.ac.uk; Jenkins, Huw T., E-mail: fiona.whelan@york.ac.uk [The University of York, Heslington, York YO10 5DD (United Kingdom); Griffiths, Samuel C. [University of Oxford, Headington, Oxford OX3 7BN (United Kingdom); Byrne, Robert T. [Ludwig-Maximilians-University Munich, Feodor-Lynen-Strasse 25, 81377 Munich (Germany); Dodson, Eleanor J.; Antson, Alfred A., E-mail: fiona.whelan@york.ac.uk [The University of York, Heslington, York YO10 5DD (United Kingdom)
2015-06-30
The crystal structure of a human dihydrouridine synthase, an enzyme associated with lung cancer, with 18% sequence identity to a T. maritima enzyme, has been determined at 1.9 Å resolution by molecular replacement after extensive molecular remodelling of the template. The reduction of uridine to dihydrouridine at specific positions in tRNA is catalysed by dihydrouridine synthase (Dus) enzymes. Increased expression of human dihydrouridine synthase 2 (hDus2) has been linked to pulmonary carcinogenesis, while its knockdown decreased cancer cell line viability, suggesting that it may serve as a valuable target for therapeutic intervention. Here, the X-ray crystal structure of a construct of hDus2 encompassing the catalytic and tRNA-recognition domains (residues 1–340) determined at 1.9 Å resolution is presented. It is shown that the structure can be determined automatically by phenix.mr-rosetta starting from a bacterial Dus enzyme with only 18% sequence identity and a significantly divergent structure. The overall fold of the human Dus2 is similar to that of bacterial enzymes, but has a larger recognition domain and a unique three-stranded antiparallel β-sheet insertion into the catalytic domain that packs next to the recognition domain, contributing to domain–domain interactions. The structure may inform the development of novel therapeutic approaches in the fight against lung cancer.
Macromolecular structure determination in the post-genome era
Kuhn, P
2001-01-01
Recent advances in genetics, molecular biology and crystallographic instrumentation and methodology have led to a revolution in the field of Structural Molecular Biology (SMB). These combined advances have paved the way to a more complete and detailed understanding of the biological macromolecules that make up an organism, both in terms of their individual functions and also the interactions between them. In this paper we describe a large-scale, genomic approach to the three-dimensional structure determination of macromolecules and their complexes, using high-throughput methodology to streamline all aspects of the process. This task requires the development of automated high-intensity synchrotron beam lines for X-ray diffraction data collection from single crystal samples. Furthermore, these beam lines must be operated within a sophisticated software and hardware environment, which is capable of delivering a completely automated structure determination pipeline. The SMB resource at SSRL is developing a system...
The determinism and boundedness of self-assembling structures
Tesoro, S
2016-01-01
Self-assembly processes are widespread in nature, and lie at the heart of many biological and physical phenomena. The characteristics of self-assembly building blocks determine the structures that they form. Among the most important of these properties are whether the self-assembly is deterministic or nondeterministic, and whether it is bound or unbound. The former tells us whether the same set of building blocks always generates the same structure, and the latter whether it grows indefinitely. These properties are highly relevant in the context of protein structures, as the difference between deterministic protein self-assembly and nondeterministic protein aggregation is central to a number of diseases. Here we introduce a graph-based approach that can determine, with a few restrictions, whether a set of self-assembly building blocks is deterministic or nondeterministic, and whether it is bound or unbound. We apply this methodology to a previously studied lattice self-assembly model and discuss generalisatio...
Geometrical Phases in Quantum Mechanics
Christian, Joy Julius
In quantum mechanics, the path-dependent geometrical phase associated with a physical system, over and above the familiar dynamical phase, was initially discovered in the context of adiabatically changing environments. Subsequently, Aharonov and Anandan liberated this phase from the original formulation of Berry, which used Hamiltonians, dependent on curves in a classical parameter space, to represent the cyclic variations of the environments. Their purely quantum mechanical treatment, independent of Hamiltonians, instead used the non-trivial topological structure of the projective space of one-dimensional subspaces of an appropriate Hilbert space. The geometrical phase, in their treatment, results from a parallel transport of the time-dependent pure quantum states along a curve in this space, which is endowed with an abelian connection. Unlike Berry, they were able to achieve this without resort to an adiabatic approximation or to a time-independent eigenvalue equation. Prima facie, these two approaches are conceptually quite different. After a review of both approaches, an exposition bridging this apparent conceptual gap is given; by rigorously analyzing a model composite system, it is shown that, in an appropriate correspondence limit, the Berry phase can be recovered as a special case from the Aharonov-Anandan phase. Moreover, the model composite system is used to show that Berry's correction to the traditional Born-Oppenheimer energy spectra indeed brings the spectra closer to the exact results. Then, an experimental arrangement to measure geometrical phases associated with cyclic and non-cyclic variations of quantum states of an entangled composite system is proposed, utilizing the fundamental ideas of the recently opened field of two-particle interferometry. This arrangement not only resolves the controversy regarding the true nature of the phases associated with photon states, but also unequivocally predicts experimentally accessible geometrical phases in a
CAPITAL STRUCTURE DETERMINANTS: EVIDENCE FROM PALESTINE AND EGYPT STOCK EXCHANGES
Directory of Open Access Journals (Sweden)
Abdul Razak Abdul Hadi
2017-04-01
Full Text Available Abstract -This study is driven by the motivation to examine the capital structure determinants for Palestine Stock Exchange (PEX and Egypt Stock Exchange (EGX. Within the framework of capital structure theories, this study uses Generalized Method of Moments (GMM,1982 as an estimation model employing quarterly panel data analysis during the observed period from 2008 till 2012. The test results from GMM indicate that all the examined determinants have significant relationship with leverage. It has a negative value with liquidity, non-debt tax shield, profitability, size and growth. The Egyptian firms have some uniqueness in its trend. Current assets, debt ratio and liquidity behave positively with leverage except for growth. The other tested determinants in Egyptian companies are found to be not significant.
阜康断裂带西段几何学分析及构造建模%Geometrical Analysis and Structural Modeling of Western Fukang Fault Zone
Institute of Scientific and Technical Information of China (English)
杨和山; 贾希玉; 汪新; 宋永; 卞保利
2012-01-01
阜康断裂带西段经历多期构造运动，发育复杂的断裂系统，使断裂的识别和构造建模较为困难。以断层相关褶皱理论为基础，分3步建立其三维构造模型：利用地质、测井和地震资料，对山前褶皱带中地震剖面空白带进行地层及地层倾角标定；对标定的地震剖面进行等倾角区划分和轴面分析，对全区骨架剖面进行几何学分析，以确定构造模式；进行二维、三维联合地震解释，将解释数据利用EarthVision软件建立全区的三维立体模型。研究结果表明，该区平面上发育东西向或近东西向展布的断裂系统，纵向上有2套构造层，其中阜康断裂与甘河子断裂之间的掩伏构造和岩性圈闭是油气勘探的有利区域。%The westeru Fukang fault zone underwent multi-stage tectonic movements and the complex faulting systems were developed, which caused the fault identification and the structural modeling were difficult. Based on the theory of fault-related folding, the 3D structur- al model has been developed in three steps: 1) complex seismic profiles are calibrated with stratum and stratigraphic dip by means of geo- logic, well logging and seismic data; 2) the iso-dip domain division and axial plane analysis based on the calibrated seismic profiles as well as geometrical analysis of the framework in the whole area are conducted, so as to develop the structural model of the target area; 3) the 2D and 3D integrated seismic interpretation data are used to develop 3D model for the whole area using Earth Vision software. The studied re- suits show that there are two sets of regional fault systems laterally distributed in EW or near EW and two sets of structural zones in verti- cal. And the overthrust structures and lithologic traps between Fukang fault and Ganhezi fault are favorable zones for oil and gas explora- tion in this area.
The determinants of capital structure of microfinance institutions in Ghana
Directory of Open Access Journals (Sweden)
Anthony Kyereboah-Coleman
2013-04-01
Full Text Available Using a panel data methodology, this study examines the determinants of capital structure of 52 microfinance institutions (MFIs in Ghana. The empirical results show that the MFIs are highly leveraged and that their capital structure is explained partly by standard finance theory and by other unconventional variables. Specifically, the study confirms that leverage is positively related to asset tangibility, with small MFIs using short-term and large MFIs using long-term debt. Though, the findings confirm that leverage is inversely related to risk, they also suggest that some MFIs enjoy long-term debt in spite of risk, while profitability is irrelevant in explaining the capital structure decisions of MFIs. Finally, the study shows that the reputation and board independence of MFIs significantly and positively affect their capital structure decisions.
Overconfidence, Managerial Optimism, and the Determinants of Capital Structure
Directory of Open Access Journals (Sweden)
Alexandre di Miceli da Silveira
2008-12-01
Full Text Available This research examines the determinants of the capital structure of firms introducing a behavioral perspective that has received little attention in corporate finance literature. The following central hypothesis emerges from a set of recently developed theories: firms managed by optimistic and/or overconfident people will choose more levered financing structures than others, ceteris paribus. We propose different proxies for optimism/overconfidence, based on the manager’s status as an entrepreneur or non-entrepreneur, an idea that is supported by theories and solid empirical evidence, as well as on the pattern of ownership of the firm’s shares by its manager. The study also includes potential determinants of capital structure used in earlier research. We use a sample of Brazilian firms listed in the Sao Paulo Stock Exchange (Bovespa in the years 1998 to 2003. The empirical analysis suggests that the proxies for the referred cognitive biases are important determinants of capital structure. We also found as relevant explanatory variables: profitability, size, dividend payment and tangibility, as well as some indicators that capture the firms’ corporate governance standards. These results suggest that behavioral approaches based on human psychology research can offer relevant contributions to the understanding of corporate decision making.
X-ray structure determination and deuteration of nattokinase
Energy Technology Data Exchange (ETDEWEB)
Yanagisawa, Yasuhide [Chiba Institute of Science, 15-8 Shiomi-cho, Cho-shi, Chiba 288-025 (Japan); Chatake, Toshiyuki, E-mail: chatake@rri.kyoto-u.ac.jp [Kyoto University, Asashironishi 2, Kumatori, Osaka 590-0494 (Japan); Naito, Sawa; Ohsugi, Tadanori; Yatagai, Chieko; Sumi, Hiroyuki [Kurashiki University of Science and the Arts, 2640 Nishinoura, Tsurajima-cho, Kurashiki, Okayama 712-8505 (Japan); Kawaguchi, Akio [Kyoto University, Asashironishi 2, Kumatori, Osaka 590-0494 (Japan); Chiba-Kamosida, Kaori [Nippon Advanced Technology Co. Ltd, J-PARC, 2-4 Shirane Shirakata, Tokai, Ibaraki 319-1195 (Japan); Ogawa, Megumi; Adachi, Tatsumi [Chiba Institute of Science, 15-8 Shiomi-cho, Cho-shi, Chiba 288-025 (Japan); Morimoto, Yukio [Kyoto University, Asashironishi 2, Kumatori, Osaka 590-0494 (Japan)
2013-11-01
X-ray structure determination and deuteration of nattokinase were performed to facilitate neutron crystallographic analysis. Nattokinase (NK) is a strong fibrinolytic enzyme, which is produced in abundance by Bacillus subtilis natto. Although NK is a member of the subtilisin family, it displays different substrate specificity when compared with other subtilisins. The results of molecular simulations predict that hydrogen arrangements around Ser221 at the active site probably account for the substrate specificity of NK. Therefore, neutron crystallographic analysis should provide valuable information that reveals the enzymatic mechanism of NK. In this report, the X-ray structure of the non-hydrogen form of undeuterated NK was determined, and the preparation of deuterated NK was successfully achieved. The non-hydrogen NK structure was determined at 1.74 Å resolution. The three-dimensional structures of NK and subtilisin E from Bacillus subtilis DB104 are near identical. Deuteration of NK was carried out by cultivating Bacillus subtilis natto in deuterated medium. The D{sub 2}O resistant strain of Bacillus subtilis natto was obtained by successive cultivation rounds, in which the concentration of D{sub 2}O in the medium was gradually increased. NK was purified from the culture medium and its activity was confirmed by the fibrin plate method. The results lay the framework for neutron protein crystallography analysis.
Vignon, Matthias; Sasal, Pierre
2010-06-01
The sclerotized attachment organ of monogeneans has been widely used to address fundamental questions in ecology and evolution. However, traditional morphometric techniques appear to be partially inadequate and non-optimal. Traditional linear measurements mainly provide information on the size of sclerites but provide very little information, if any, on their shape. The shape of sclerites is indeed virtually unexplored and its implication for ecological and evolutionary processes remains to be analyzed. This study aims to both introduce and illustrate the use of geometric morphometrics in order to study sclerites of monogeneans in a biogeographic context. To do this, we investigated morphological variation patterns among four populations from the Pacific Ocean and six monogenean species through traditional and geometric morphometric techniques. Unlike the traditional method, the geometric morphometric method yielded a high percentage of individuals correctly classified to the four populations, providing strong evidence for phenotypic variability, divergence and local adaptation among islands without evolutionary constraint. Moreover, the traditional method also resulted in inconsistent interpretations of shape variations. This study highlighted the limitations that may arise when using traditional morphometric techniques and emphasizes that considerable information about the shape of sclerotized haptoral parts is added by using geometric morphometrics. Given the prominent taxonomic, ecological and evolutionary role of the haptor for characterizing monogeneans, we ultimately discuss the potential broad use of geometric morphometrics in a wide variety of ecological and evolutionary contexts. This powerful approach might allow a more robust estimation of the extent to which traditional evolutionary theories based on size of sclerites are congruent with their shape.
Monomial geometric programming with an arbitrary fuzzy relational inequality
Directory of Open Access Journals (Sweden)
E. Shivanian
2015-11-01
Full Text Available In this paper, an optimization model with geometric objective function is presented. Geometric programming is widely used; many objective functions in optimization problems can be analyzed by geometric programming. We often encounter these in resource allocation and structure optimization and technology management, etc. On the other hand, fuzzy relation equalities and inequalities are also used in many areas. We here present a geometric programming model with a monomial objective function subject to the fuzzy relation inequality constraints with an arbitrary function. The feasible solution set is determined and compared with some common results in the literature. A necessary and sufficient condition and three other necessary conditions are presented to conceptualize the feasibility of the problem. In general a lower bound is always attainable for the optimal objective value by removing the components having no effect on the solution process. By separating problem to non-decreasing and non-increasing function to prove the optimal solution, we simplify operations to accelerate the resolution of the problem.
Sarangi, Ritimukta; Dey, Mishtu; Ragsdale, Stephen W
2009-04-14
Methyl-coenzyme M reductase (MCR) catalyzes the terminal step in the formation of biological methane from methyl-coenzyme M (Me-SCoM) and coenzyme B (CoBSH). The active site in MCR contains a Ni-F(430) cofactor, which can exist in different oxidation states. The catalytic mechanism of methane formation has remained elusive despite intense spectroscopic and theoretical investigations. On the basis of spectroscopic and crystallographic data, the first step of the mechanism is proposed to involve a nucleophilic attack of the Ni(I) active state (MCR(red1)) on Me-SCoM to form a Ni(III)-methyl intermediate, while computational studies indicate that the first step involves the attack of Ni(I) on the sulfur of Me-SCoM, forming a CH(3)(*) radical and a Ni(II)-thiolate species. In this study, a combination of Ni K-edge X-ray absorption spectroscopic (XAS) studies and density functional theory (DFT) calculations have been performed on the Ni(I) (MCR(red1)), Ni(II) (MCR(red1-silent)), and Ni(III)-methyl (MCR(Me)) states of MCR to elucidate the geometric and electronic structures of the different redox states. Ni K-edge EXAFS data are used to reveal a five-coordinate active site with an open upper axial coordination site in MCR(red1). Ni K-pre-edge and EXAFS data and time-dependent DFT calculations unambiguously demonstrate the presence of a long Ni-C bond ( approximately 2.04 A) in the Ni(III)-methyl state of MCR. The formation and stability of this species support mechanism I, and the Ni-C bond length suggests a homolytic cleavage of the Ni(III)-methyl bond in the subsequent catalytic step. The XAS data provide insight into the role of the unique F(430) cofactor in tuning the stability of the different redox states of MCR.
Geometrical method of decoupling
Directory of Open Access Journals (Sweden)
C. Baumgarten
2012-12-01
Full Text Available The computation of tunes and matched beam distributions are essential steps in the analysis of circular accelerators. If certain symmetries—like midplane symmetry—are present, then it is possible to treat the betatron motion in the horizontal, the vertical plane, and (under certain circumstances the longitudinal motion separately using the well-known Courant-Snyder theory, or to apply transformations that have been described previously as, for instance, the method of Teng and Edwards. In a preceding paper, it has been shown that this method requires a modification for the treatment of isochronous cyclotrons with non-negligible space charge forces. Unfortunately, the modification was numerically not as stable as desired and it was still unclear, if the extension would work for all conceivable cases. Hence, a systematic derivation of a more general treatment seemed advisable. In a second paper, the author suggested the use of real Dirac matrices as basic tools for coupled linear optics and gave a straightforward recipe to decouple positive definite Hamiltonians with imaginary eigenvalues. In this article this method is generalized and simplified in order to formulate a straightforward method to decouple Hamiltonian matrices with eigenvalues on the real and the imaginary axis. The decoupling of symplectic matrices which are exponentials of such Hamiltonian matrices can be deduced from this in a few steps. It is shown that this algebraic decoupling is closely related to a geometric “decoupling” by the orthogonalization of the vectors E[over →], B[over →], and P[over →], which were introduced with the so-called “electromechanical equivalence.” A mathematical analysis of the problem can be traced down to the task of finding a structure-preserving block diagonalization of symplectic or Hamiltonian matrices. Structure preservation means in this context that the (sequence of transformations must be symplectic and hence canonical. When
Shaping tissues by balancing active forces and geometric constraints
Foolen, Jasper; Yamashita, Tadahiro; Kollmannsberger, Philip
2016-02-01
The self-organization of cells into complex tissues during growth and regeneration is a combination of physical-mechanical events and biochemical signal processing. Cells actively generate forces at all stages in this process, and according to the laws of mechanics, these forces result in stress fields defined by the geometric boundary conditions of the cell and tissue. The unique ability of cells to translate such force patterns into biochemical information and vice versa sets biological tissues apart from any other material. In this topical review, we summarize the current knowledge and open questions of how forces and geometry act together on scales from the single cell to tissues and organisms, and how their interaction determines biological shape and structure. Starting with a planar surface as the simplest type of geometric constraint, we review literature on how forces during cell spreading and adhesion together with geometric constraints impact cell shape, stress patterns, and the resulting biological response. We then move on to include cell-cell interactions and the role of forces in monolayers and in collective cell migration, and introduce curvature at the transition from flat cell sheets to three-dimensional (3D) tissues. Fibrous 3D environments, as cells experience them in the body, introduce new mechanical boundary conditions and change cell behaviour compared to flat surfaces. Starting from early work on force transmission and collagen remodelling, we discuss recent discoveries on the interaction with geometric constraints and the resulting structure formation and network organization in 3D. Recent literature on two physiological scenarios—embryonic development and bone—is reviewed to demonstrate the role of the force-geometry balance in living organisms. Furthermore, the role of mechanics in pathological scenarios such as cancer is discussed. We conclude by highlighting common physical principles guiding cell mechanics, tissue patterning and
Sulfated oligosaccharide structures, as determined by NMR techniques
Energy Technology Data Exchange (ETDEWEB)
Noseda, M.D.; Duarte, M.E.R.; Tischer, C.A.; Gorin, P.A.J. [Parana Univ., Curitiba, PR (Brazil). Dept. De Bioquimica; Cerezo, A.S. [Buenos Aires Univ. Nacional (Argentina). Dept. de Quimica Organica
1997-12-31
Carrageenans are sulfated polysaccharides, produced by red seaweeds (Rhodophyta), that have important biological and physico-chemical properties. Using partial autohydrolysis, we obtained sulfated oligosaccharides from a {lambda}-carrageenan (Noseda and Cerezo, 1993). These oligosaccharides are valuable not only for the study of the structures of the parent carrageenans but also for their possible biological activities. In this work we determined the chemical structure of one of the sulfated oligosaccharides using 1D and 2D NMR techniques. (author) 4 refs., 8 figs., 1 tabs.
Connexions for the nuclear geometrical collective model
Rosensteel, G.; Sparks, N.
2015-11-01
The Bohr-Mottelson-Frankfurt model of nuclear rotations and quadrupole vibrations is a foundational model in nuclear structure physics. The model, also called the geometrical collective model or simply GCM(3), has two hidden mathematical structures, one group theoretic and the other differential geometric. Although the group structure has been understood for some time, the geometric structure is a new feature that this paper investigates in some detail. Using the de Rham Laplacian \\triangle =\\star d \\star d for the kinetic energy extends significantly the physical scope of the GCM(3) model. This Laplacian contains a ‘magnetic’ term due to the connexion between base manifold rotational and fibre vortex degrees of freedom. When the connexion specializes to irrotational flow, the Laplacian reduces to the Bohr-Mottelson kinetic energy operator.
Geometrically Nonlinear Finite Element Analysis of a Composite Space Reflector
Lee, Kee-Joo; Leet, Sung W.; Clark, Greg; Broduer, Steve (Technical Monitor)
2001-01-01
Lightweight aerospace structures, such as low areal density composite space reflectors, are highly flexible and may undergo large deflection under applied loading, especially during the launch phase. Accordingly, geometrically nonlinear analysis that takes into account the effect of finite rotation may be needed to determine the deformed shape for a clearance check and the stress and strain state to ensure structural integrity. In this study, deformation of the space reflector is determined under static conditions using a geometrically nonlinear solid shell finite element model. For the solid shell element formulation, the kinematics of deformation is described by six variables that are purely vector components. Because rotational angles are not used, this approach is free of the limitations of small angle increments. This also allows easy connections between substructures and large load increments with respect to the conventional shell formulation using rotational parameters. Geometrically nonlinear analyses were carried out for three cases of static point loads applied at selected points. A chart shows results for a case when the load is applied at the center point of the reflector dish. The computed results capture the nonlinear behavior of the composite reflector as the applied load increases. Also, they are in good agreement with the data obtained by experiments.
Hidden geometric correlations in real multiplex networks
Kleineberg, Kaj-Kolja; Boguñá, Marián; Ángeles Serrano, M.; Papadopoulos, Fragkiskos
2016-11-01
Real networks often form interacting parts of larger and more complex systems. Examples can be found in different domains, ranging from the Internet to structural and functional brain networks. Here, we show that these multiplex systems are not random combinations of single network layers. Instead, they are organized in specific ways dictated by hidden geometric correlations between the layers. We find that these correlations are significant in different real multiplexes, and form a key framework for answering many important questions. Specifically, we show that these geometric correlations facilitate the definition and detection of multidimensional communities, which are sets of nodes that are simultaneously similar in multiple layers. They also enable accurate trans-layer link prediction, meaning that connections in one layer can be predicted by observing the hidden geometric space of another layer. And they allow efficient targeted navigation in the multilayer system using only local knowledge, outperforming navigation in the single layers only if the geometric correlations are sufficiently strong.
The potential for biological structure determination with pulsed neutrons
Energy Technology Data Exchange (ETDEWEB)
Wilson, C.C. [CLRC Rutherford Appleton Laboratory, Chilton Didcot Oxon (United Kingdom)
1994-12-31
The potential of pulsed neutron diffraction in structural determination of biological materials is discussed. The problems and potential solutions in this area are outlined, with reference to both current and future sources and instrumentation. The importance of developing instrumentation on pulsed sources in emphasized, with reference to the likelihood of future expansion in this area. The possibilities and limitations of single crystal, fiber and powder diffraction in this area are assessed.
Mahavira's Geometrical Problems
DEFF Research Database (Denmark)
Høyrup, Jens
2004-01-01
Analysis of the geometrical chapters Mahavira's 9th-century Ganita-sara-sangraha reveals inspiration from several chronological levels of Near-Eastern and Mediterranean mathematics: (1)that known from Old Babylonian tablets, c. 1800-1600 BCE; (2)a Late Babylonian but pre-Seleucid Stratum, probably...
Burgess, Claudia R.
2014-01-01
Designed for a broad audience, including educators, camp directors, afterschool coordinators, and preservice teachers, this investigation aims to help individuals experience mathematics in unconventional and exciting ways by engaging them in the physical activity of building geometric shapes using ropes. Through this engagement, the author…
MOTIVATION INTERNALIZATION AND SIMPLEX STRUCTURE IN SELF-DETERMINATION THEORY.
Ünlü, Ali; Dettweiler, Ulrich
2015-12-01
Self-determination theory, as proposed by Deci and Ryan, postulated different types of motivation regulation. As to the introjected and identified regulation of extrinsic motivation, their internalizations were described as "somewhat external" and "somewhat internal" and remained undetermined in the theory. This paper introduces a constrained regression analysis that allows these vaguely expressed motivations to be estimated in an "optimal" manner, in any given empirical context. The approach was even generalized and applied for simplex structure analysis in self-determination theory. The technique was exemplified with an empirical study comparing science teaching in a classical school class versus an expeditionary outdoor program. Based on a sample of 84 German pupils (43 girls, 41 boys, 10 to 12 years old), data were collected using the German version of the Academic Self-Regulation Questionnaire. The science-teaching format was seen to not influence the pupils' internalization of identified regulation. The internalization of introjected regulation differed and shifted more toward the external pole in the outdoor teaching format. The quantification approach supported the simplex structure of self-determination theory, whereas correlations may disconfirm the simplex structure.
Electron Crystallographic Study on Structure Determination for Minute Crystals
Institute of Scientific and Technical Information of China (English)
LI Fanghua; FAN Haifu; WAN Zhenghua; HU Jianjun; TANG Dong
2007-01-01
@@ In the 1970s the development of high-resolution electron microscopy (HREM) provided a new approach to structure determination for minute crystals, which is thoroughly different from the diffraction methods.However, the previous method of trial and error has its own limits, such as some preliminary structural information must be known in advance; the crystals must be sufficient strong under the electron beam irradiation;and not all atoms can be seen in the image. Two ideas were proposed to initiate the present research project:one is to transform an arbitrary image into the crystal structure map, and the other is to enhance the image resolution by combining the information contained in the image and the corresponding electron diffraction pattern. These ideas have been realized via the combination of electron microscopy and diffraction crystallography.
Local magnetic structure determination using polarized neutron holography
Energy Technology Data Exchange (ETDEWEB)
Szakál, Alex, E-mail: szakal.alex@wigner.mta.hu; Markó, Márton, E-mail: marko.marton@wigner.mta.hu; Cser, László, E-mail: cser.laszlo@wigner.mta.hu [Wigner Research Centre for Physics, Konkoly Thege M. út 29-33, H-1121 Budapest (Hungary)
2015-05-07
A unique and important property of the neutron is that it possesses magnetic moment. This property is widely used for determination of magnetic structure of crystalline samples observing the magnetic components of the diffraction peaks. Investigations of diffraction patterns give information only about the averaged structure of a crystal but for discovering of local spin arrangement around a specific (e.g., impurity) nucleus remains still a challenging problem. Neutron holography is a useful tool to investigate the local structure around a specific nucleus embedded in a crystal lattice. The method has been successfully applied experimentally in several cases using non-magnetic short range interaction of the neutron and the nucleus. A mathematical model of the hologram using interaction between magnetic moment of the atom and the neutron spin for polarized neutron holography is provided. Validity of a polarized neutron holographic experiment is demonstrated by applying the proposed method on model systems.
Structure determines medication errors in nursing units: a mechanistic approach.
Hung, Chang-Chiao; Lee, Bih-O; Tsai, Shu-Ling; Tseng, Yun Shan; Chang, Chia-Hao
2015-03-01
Medication errors have long been considered critical in global health care systems. However, few studies have been conducted to explore the effects of nursing unit structure on medication errors. The purpose of this study, therefore, was to determine the effects of structural factors on medication errors in nursing units. A total of 977 staff nurses and 62 head nurses participated in this cross-sectional design study. The findings show that professional autonomy (β = .53, t = 6.03, p nursing experts (β = .52, t = 5.99, p medication error rates. This study shows that the structural factors influence medication administration and the mechanistic approach is specifically in relation of low medication error rates. The author suggests that head nurses should consider strategies that require adjustments to unit control mechanisms.
Single Crystal Structure Determination of Alumina to 1 Mbar
Dong, H.; Zhang, L.; Prakapenka, V.; Mao, H.
2014-12-01
Aluminum oxide (Al2O3) is an important ceramic material and a major oxide in the earth. Additionally, alumina is a widely used pressure standard in static high-pressure experiments (Cr3+-bearing corundum, ruby). The changes of its crystal structure with pressure (P) and temperature (T) are important for its applications and understanding its physical properties in the deep Earth. There have been numerous reports on the high P-T polymorphs of alumina. Previous theoretical calculations and experiments suggest that the crystal structure of Al2O3 evolves greatly at high P-T. In this study, we used the newly developed multigrain crystallography method combined with single-crystal x-ray diffraction analysis technique for the structure determination of alumina at high P-T to provide single-crystal structure refinement for high-pressure phases of Al2O3. Alumina powder was mixed with ~10% Pt and Ne was used as both pressure transmitting media and thermal insulating layers during laser-heating. Coarse-grained aggregates of Al2O3 were synthesized in a laser-heated diamond anvil cell. The structure change of Al2O3 was monitored by in situ x-ray diffraction at ~1 Mbar and 2700 K. The results allow us to distinguish the structural differences between the Rh2O3 (II) structure (space group Pbcn) and perovskite structure (space group Pbnm) for the first high-pressure phase of Al2O3. More detailed results will be discussed in the later work.
Selent, Marcin; Nyman, Jonas; Roukala, Juho; Ilczyszyn, Marek; Oilunkaniemi, Raija; Bygrave, Peter J; Laitinen, Risto; Jokisaari, Jukka; Day, Graeme M; Lantto, Perttu
2017-01-23
An approach is presented for the structure determination of clathrates using NMR spectroscopy of enclathrated xenon to select from a set of predicted crystal structures. Crystal structure prediction methods have been used to generate an ensemble of putative structures of o- and m-fluorophenol, whose previously unknown clathrate structures have been studied by (129) Xe NMR spectroscopy. The high sensitivity of the (129) Xe chemical shift tensor to the chemical environment and shape of the crystalline cavity makes it ideal as a probe for porous materials. The experimental powder NMR spectra can be used to directly confirm or reject hypothetical crystal structures generated by computational prediction, whose chemical shift tensors have been simulated using density functional theory. For each fluorophenol isomer one predicted crystal structure was found, whose measured and computed chemical shift tensors agree within experimental and computational error margins and these are thus proposed as the true fluorophenol xenon clathrate structures.
Geometrically nonlinear creeping mathematic models of shells with variable thickness
Directory of Open Access Journals (Sweden)
V.M. Zhgoutov
2012-08-01
Full Text Available Calculations of strength, stability and vibration of shell structures play an important role in the design of modern devices machines and structures. However, the behavior of thin-walled structures of variable thickness during which geometric nonlinearity, lateral shifts, viscoelasticity (creep of the material, the variability of the profile take place and thermal deformation starts up is not studied enough.In this paper the mathematical deformation models of variable thickness shells (smoothly variable and ribbed shells, experiencing either mechanical load or permanent temperature field and taking into account the geometrical nonlinearity, creeping and transverse shear, were developed. The refined geometrical proportions for geometrically nonlinear and steadiness problems are given.
Murugan, Karmani; Choonara, Yahya E; Kumar, Pradeep; du Toit, Lisa C; Pillay, Viness
2017-09-01
This study aimed to highlight a statistic design to precisely engineer homogenous geometric copper nanoparticles (CuNPs) for enhanced intracellular drug delivery as a function of geometrical structure. CuNPs with a dual functionality comprising geometric attributes for enhanced cell uptake and exerting cytotoxic activity on proliferating cells were synthesized as a novel drug delivery system. This paper investigated the defined concentrations of two key surfactants used in the reaction to mutually control and manipulate nano-shape and optimisation of the geometric nanosystems. A statistical experimental design comprising a full factorial model served as a refining factor to achieve homogenous geometric nanoparticles using a one-pot method for the systematic optimisation of the geometric CuNPs. Shapes of the nanoparticles were investigated to determine the result of the surfactant variation as the aim of the study and zeta potential was studied to ensure the stability of the system and establish a nanosystem of low aggregation potential. After optimisation of the nano-shapes, extensive cellular internalisation studies were conducted to elucidate the effect of geometric CuNPs on uptake rates, in addition to the vital toxicity assays to further understand the cellular effect of geometric CuNPs as a drug delivery system. In addition to geometry; volume, surface area, orientation to the cell membrane and colloidal stability is also addressed. The outcomes of the study demonstrated the success of homogenous geometric NP formation, in addition to a stable surface charge. The findings of the study can be utilized for the development of a drug delivery system for promoted cellular internalisation and effective drug delivery. Copyright © 2017 Elsevier B.V. All rights reserved.
Geometric properties of optimal photonic crystals
DEFF Research Database (Denmark)
Sigmund, Ole; Hougaard, Kristian G.
2008-01-01
on numerical optimization studies, we have discovered some surprisingly simple geometric properties of optimal planar band gap structures. We conjecture that optimal structures for gaps between bands n and n+1 correspond to n elliptic rods with centers defined by the generators of an optimal centroidal Voronoi...
Robust topology optimization accounting for geometric imperfections
DEFF Research Database (Denmark)
Schevenels, M.; Jansen, M.; Lombaert, Geert
2013-01-01
performance. As a consequence, the actual structure may be far from optimal. In this paper, a robust approach to topology optimization is presented, taking into account two types of geometric imperfections: variations of (1) the crosssections and (2) the locations of structural elements. The first type...... of imperfections) and a vertical load carrying system (for the second type). © 2013 Taylor & Francis Group, London....
Polar Metals by Geometric Design
Energy Technology Data Exchange (ETDEWEB)
Kim, T. H.; Puggioni, D.; Yuan, Y.; Xie, L.; Zhou, H.; Campbell, N.; Ryan, P. J.; Choi, Y.; Kim, J. -W.; Patzner, J. R.; Ryu, S.; Podkaminer, J. P.; Irwin, J.; Ma, Y.; Fennie, C. J.; Rzchowski, M. S.; Pan, X. Q.; Gopalan, V.; Rondinelli, J. M.; Eom, C. B.
2016-05-05
Gauss's law dictates that the net electric field inside a conductor in electrostatic equilibrium is zero by effective charge screening; free carriers within a metal eliminate internal dipoles that may arise owing to asymmetric charge distributions(1). Quantum physics supports this view(2), demonstrating that delocalized electrons make a static macroscopic polarization, an ill-defined quantity in metals(3)-it is exceedingly unusual to find a polar metal that exhibits long-range ordered dipoles owing to cooperative atomic displacements aligned from dipolar interactions as in insulating phases(4). Here we describe the quantum mechanical design and experimental realization of room-temperature polar metals in thin-film ANiO(3) perovskite nickelates using a strategy based on atomic-scale control of inversion-preserving (centric) displacements(5). We predict with ab initio calculations that cooperative polar A cation displacements are geometrically stabilized with a non-equilibrium amplitude and tilt pattern of the corner-connected NiO6 octahedra-the structural signatures of perovskites-owing to geometric constraints imposed by the underlying substrate. Heteroepitaxial thin-films grown on LaAlO3 (111) substrates fulfil the design principles. We achieve both a conducting polar monoclinic oxide that is inaccessible in compositionally identical films grown on (001) substrates, and observe a hidden, previously unreported(6-10), non-equilibrium structure in thin-film geometries. We expect that the geometric stabilization approach will provide novel avenues for realizing new multifunctional materials with unusual coexisting properties.
Structure of pure SDS and DTAB micelles in brine determined by small-angle neutron scattering (SANS)
DEFF Research Database (Denmark)
Bergström, M.; Pedersen, J.S.
1999-01-01
The geometrical structure of pure SDS and DTAB surfactant micelles in the absence of added salt as well as its dependence on the concentration of NaBr have been investigated at 40 degrees C using small-angle neutron scattering (SANS). In contrast to previous SANS measurements on the same systems we...... have analysed the scattering data in the entire regime of scattering vectors that are relevant for determining the structure of the micelles. Our obtained results for pure surfactant micelles, as well as those of mixed catanionic micelles presented in a recent study, show somewhat unexpectedly...... that ordinary surfactant micelles are shaped as circular or elongated bilayers (tablets). Both SDS and DTAB micelles appeared to be disk-like in pure D2O and the corresponding data were best fitted with a model for (monodisperse) oblate ellipsoids of revolution with half axes a=12.0 Angstrom, b=20.3 Angstrom...
Determination of organic crystal structures by X ray powder diffraction
McBride, L
2000-01-01
The crystal structure of Ibuprofen has been solved from synchrotron X-ray powder diffraction data using a genetic algorithm (GA). The performance of the GA is improved by incorporating prior chemical information in the form of hard limits on the values that can be taken by the flexible torsion angles within the molecule. Powder X-ray diffraction data were collected for the anti-convulsant compounds remacemide, remacemide nitrate and remacemide acetate at 130 K on BM 16 at the X-ray European Synchrotron Radiation Facility (ESRF) at Grenoble. High quality crystal structures were obtained using data collected to a resolution of typically 1.5 A. The structure determinations were performed using a simulated annealing (SA) method and constrained Rietveld refinements for the structures converged to chi sup 2 values of 1.64, 1.84 and 1.76 for the free base, nitrate and acetate respectively. The previously unknown crystal structure of the drug famotidine Form B has been solved using X-ray powder diffraction data colle...
Velocity Structure Determination Through Seismic Waveform Modeling and Time Deviations
Savage, B.; Zhu, L.; Tan, Y.; Helmberger, D. V.
2001-12-01
Through the use of seismic waveforms recorded by TriNet, a dataset of earthquake focal mechanisms and deviations (time shifts) relative to a standard model facilitates the investigation of the crust and uppermost mantle of southern California. The CAP method of focal mechanism determination, in use by TriNet on a routine basis, provides time shifts for surface waves and Pnl arrivals independently relative to the reference model. These shifts serve as initial data for calibration of local and regional seismic paths. Time shifts from the CAP method are derived by splitting the Pnl section of the waveform, the first arriving Pn to just before the arrival of the S wave, from the much slower surface waves then cross-correlating the data with synthetic waveforms computed from a standard model. Surface waves interact with the entire crust, but the upper crust causes the greatest effect. Whereas, Pnl arrivals sample the deeper crust, upper mantle, and source region. This natural division separates the upper from lower crust for regional calibration and structural modeling and allows 3-D velocity maps to be created using the resulting time shifts. Further examination of Pnl and other arrivals which interact with the Moho illuminate the complex nature of this boundary. Initial attempts at using the first 10 seconds of the Pnl section to determine upper most mantle structure have proven insightful. Two large earthquakes north of southern California in Nevada and Mammoth Lakes, CA allow the creation of record sections from 200 to 600 km. As the paths swing from east to west across southern California, simple 1-D models turn into complex structure, dramatically changing the waveform character. Using finite difference models to explain the structure, we determine that a low velocity zone is present at the base of the crust and extends to 100 km in depth. Velocity variations of 5 percent of the mantle in combination with steeply sloping edges produces complex waveform variations
A Toolbox for Geometric Grain Boundary Characterization
Glowinski, Krzysztof; Morawiec, Adam
Properties of polycrystalline materials are affected by grain boundary networks. The most basic aspect of boundary analysis is boundary geometry. This paper describes a package of computer programs for geometric boundary characterization based on macroscopic boundary parameters. The program allows for determination whether a boundary can be classified as near-tilt, -twist, -symmetric et cetera. Since calculations on experimental, i.e., error affected data are assumed, the program also provides distances to the nearest geometrically characteristic boundaries. The software has a number of other functions helpful in grain boundary analysis. One of them is the determination of planes of all characteristic boundaries for a given misorientation. The resulting diagrams of geometrically characteristic boundaries can be linked to experimentally determined grain boundary distributions. In computations, all symmetrically equivalent representations of boundaries are taken into account. Cubic and hexagonal holohedral crystal symmetries are allowed.
An Underlying Geometrical Manifold for Hamiltonian Mechanics
Horwitz, L P; Levitan, J; Lewkowicz, M
2015-01-01
We show that there exists an underlying manifold with a conformal metric and compatible connection form, and a metric type Hamiltonian (which we call the geometrical picture) that can be put into correspondence with the usual Hamilton-Lagrange mechanics. The requirement of dynamical equivalence of the two types of Hamiltonians, that the momenta generated by the two pictures be equal for all times, is sufficient to determine an expansion of the conformal factor, defined on the geometrical coordinate representation, in its domain of analyticity with coefficients to all orders determined by functions of the potential of the Hamilton-Lagrange picture, defined on the Hamilton-Lagrange coordinate representation, and its derivatives. Conversely, if the conformal function is known, the potential of a Hamilton-Lagrange picture can be determined in a similar way. We show that arbitrary local variations of the orbits in the Hamilton-Lagrange picture can be generated by variations along geodesics in the geometrical pictu...
Frè, Pietro Giuseppe
2013-01-01
‘Gravity, a Geometrical Course’ presents general relativity (GR) in a systematic and exhaustive way, covering three aspects that are homogenized into a single texture: i) the mathematical, geometrical foundations, exposed in a self consistent contemporary formalism, ii) the main physical, astrophysical and cosmological applications, updated to the issues of contemporary research and observations, with glimpses on supergravity and superstring theory, iii) the historical development of scientific ideas underlying both the birth of general relativity and its subsequent evolution. The book is divided in two volumes. Volume One is dedicated to the development of the theory and basic physical applications. It guides the reader from the foundation of special relativity to Einstein field equations, illustrating some basic applications in astrophysics. A detailed account of the historical and conceptual development of the theory is combined with the presentation of its mathematical foundations. Differe...
Testing algebraic geometric codes
Institute of Scientific and Technical Information of China (English)
CHEN Hao
2009-01-01
Property testing was initially studied from various motivations in 1990's.A code C (∩)GF(r)n is locally testable if there is a randomized algorithm which can distinguish with high possibility the codewords from a vector essentially far from the code by only accessing a very small (typically constant) number of the vector's coordinates.The problem of testing codes was firstly studied by Blum,Luby and Rubinfeld and closely related to probabilistically checkable proofs (PCPs).How to characterize locally testable codes is a complex and challenge problem.The local tests have been studied for Reed-Solomon (RS),Reed-Muller (RM),cyclic,dual of BCH and the trace subcode of algebraicgeometric codes.In this paper we give testers for algebraic geometric codes with linear parameters (as functions of dimensions).We also give a moderate condition under which the family of algebraic geometric codes cannot be locally testable.
Bestvina, Mladen; Vogtmann, Karen
2014-01-01
Geometric group theory refers to the study of discrete groups using tools from topology, geometry, dynamics and analysis. The field is evolving very rapidly and the present volume provides an introduction to and overview of various topics which have played critical roles in this evolution. The book contains lecture notes from courses given at the Park City Math Institute on Geometric Group Theory. The institute consists of a set of intensive short courses offered by leaders in the field, designed to introduce students to exciting, current research in mathematics. These lectures do not duplicate standard courses available elsewhere. The courses begin at an introductory level suitable for graduate students and lead up to currently active topics of research. The articles in this volume include introductions to CAT(0) cube complexes and groups, to modern small cancellation theory, to isometry groups of general CAT(0) spaces, and a discussion of nilpotent genus in the context of mapping class groups and CAT(0) gro...
Testing algebraic geometric codes
Institute of Scientific and Technical Information of China (English)
无
2009-01-01
Property testing was initially studied from various motivations in 1990’s. A code C GF (r)n is locally testable if there is a randomized algorithm which can distinguish with high possibility the codewords from a vector essentially far from the code by only accessing a very small (typically constant) number of the vector’s coordinates. The problem of testing codes was firstly studied by Blum, Luby and Rubinfeld and closely related to probabilistically checkable proofs (PCPs). How to characterize locally testable codes is a complex and challenge problem. The local tests have been studied for Reed-Solomon (RS), Reed-Muller (RM), cyclic, dual of BCH and the trace subcode of algebraicgeometric codes. In this paper we give testers for algebraic geometric codes with linear parameters (as functions of dimensions). We also give a moderate condition under which the family of algebraic geometric codes cannot be locally testable.
Dynamics in geometrical confinement
Kremer, Friedrich
2014-01-01
This book describes the dynamics of low molecular weight and polymeric molecules when they are constrained under conditions of geometrical confinement. It covers geometrical confinement in different dimensionalities: (i) in nanometer thin layers or self supporting films (1-dimensional confinement) (ii) in pores or tubes with nanometric diameters (2-dimensional confinement) (iii) as micelles embedded in matrices (3-dimensional) or as nanodroplets.The dynamics under such conditions have been a much discussed and central topic in the focus of intense worldwide research activities within the last two decades. The present book discusses how the resulting molecular mobility is influenced by the subtle counterbalance between surface effects (typically slowing down molecular dynamics through attractive guest/host interactions) and confinement effects (typically increasing the mobility). It also explains how these influences can be modified and tuned, e.g. through appropriate surface coatings, film thicknesses or pore...
Progressive geometric algorithms
Directory of Open Access Journals (Sweden)
Sander P.A. Alewijnse
2015-01-01
Full Text Available Progressive algorithms are algorithms that, on the way to computing a complete solution to the problem at hand, output intermediate solutions that approximate the complete solution increasingly well. We present a framework for analyzing such algorithms, and develop efficient progressive algorithms for two geometric problems: computing the convex hull of a planar point set, and finding popular places in a set of trajectories.
Geometric Time Delay Interferometry
Vallisneri, Michele
2005-01-01
The space-based gravitational-wave observatory LISA, a NASA-ESA mission to be launched after 2012, will achieve its optimal sensitivity using Time Delay Interferometry (TDI), a LISA-specific technique needed to cancel the otherwise overwhelming laser noise in the inter-spacecraft phase measurements. The TDI observables of the Michelson and Sagnac types have been interpreted physically as the virtual measurements of a synthesized interferometer. In this paper, I present Geometric TDI, a new an...
Geometric unsharpness calculations
Energy Technology Data Exchange (ETDEWEB)
Anderson, D.J. [International Training and Education Group (INTEG), Oakville, Ontario (Canada)
2008-07-15
The majority of radiographers' geometric unsharpness calculations are normally performed with a mathematical formula. However, a majority of codes and standards refer to the use of a nomograph for this calculation. Upon first review, the use of a nomograph appears more complicated but with a few minutes of study and practice it can be just as effective. A review of this article should provide enlightenment. (author)
Geometric Stochastic Resonance
Ghosh, Pulak Kumar; Savel'ev, Sergey E; Nori, Franco
2015-01-01
A Brownian particle moving across a porous membrane subject to an oscillating force exhibits stochastic resonance with properties which strongly depend on the geometry of the confining cavities on the two sides of the membrane. Such a manifestation of stochastic resonance requires neither energetic nor entropic barriers, and can thus be regarded as a purely geometric effect. The magnitude of this effect is sensitive to the geometry of both the cavities and the pores, thus leading to distinctive optimal synchronization conditions.
Geometrically Consistent Mesh Modification
Bonito, A.
2010-01-01
A new paradigm of adaptivity is to execute refinement, coarsening, and smoothing of meshes on manifolds with incomplete information about their geometry and yet preserve position and curvature accuracy. We refer to this collectively as geometrically consistent (GC) mesh modification. We discuss the concept of discrete GC, show the failure of naive approaches, and propose and analyze a simple algorithm that is GC and accuracy preserving. © 2010 Society for Industrial and Applied Mathematics.
Geometric properties of eigenfunctions
Energy Technology Data Exchange (ETDEWEB)
Jakobson, D; Nadirashvili, N [McGill University, Montreal, Quebec (Canada); Toth, John [University of Chicago, Chicago, Illinois (United States)
2001-12-31
We give an overview of some new and old results on geometric properties of eigenfunctions of Laplacians on Riemannian manifolds. We discuss properties of nodal sets and critical points, the number of nodal domains, and asymptotic properties of eigenfunctions in the high-energy limit (such as weak * limits, the rate of growth of L{sup p} norms, and relationships between positive and negative parts of eigenfunctions)
Geometric theory of information
2014-01-01
This book brings together geometric tools and their applications for Information analysis. It collects current and many uses of in the interdisciplinary fields of Information Geometry Manifolds in Advanced Signal, Image & Video Processing, Complex Data Modeling and Analysis, Information Ranking and Retrieval, Coding, Cognitive Systems, Optimal Control, Statistics on Manifolds, Machine Learning, Speech/sound recognition, and natural language treatment which are also substantially relevant for the industry.
Structure Determination of Natural Products by Nuclear Magnetic Resonance Spectroscopy
Li, Du.
High-field NMR experiments were used to determine the full structures of six new natural products extracted from plants. These are: four saponins (PT-2, P1, P2 and P3) from the plant Alphitonia zizyphoides found in Samoa; one sesquiterpene (DF-4) from Douglas fir and one diterpene derivative (E-2) from a Chinese medicinal herb. By concerted use of various 1D and 2D NMR techniques, the structures of the above compounds were established and complete resonance assignments were achieved. The 2D INADEQUATE technique coupled with a computerized spectral analysis was extensively used. When carried out on concentrations as low as 60 mg of sample, this technique provided absolute confirmation of the assignments for 35 of the possible 53 C-C bonds for PT-2. On 30 mg of sample of E-21, it revealed 22 of 28 possible C-C bonds.
Lloyd, Seth
2012-01-01
This letter analyzes the limits that quantum mechanics imposes on the accuracy to which spacetime geometry can be measured. By applying the fundamental physical bounds to measurement accuracy to ensembles of clocks and signals moving in curved spacetime -- e.g., the global positioning system -- I derive a covariant version of the quantum geometric limit: the total number of ticks of clocks and clicks of detectors that can be contained in a four volume of spacetime of radius r and temporal extent t is less than or equal to rt/\\pi x_P t_P, where x_P, t_P are the Planck length and time. The quantum geometric limit bounds the number of events or `ops' that can take place in a four-volume of spacetime: each event is associated with a Planck-scale area. Conversely, I show that if each quantum event is associated with such an area, then Einstein's equations must hold. The quantum geometric limit is consistent with and complementary to the holographic bound which limits the number of bits that can exist within a spat...
Structure determination of spider silk from X-ray images
Energy Technology Data Exchange (ETDEWEB)
Ulrich, Stephan; Zippelius, Annette [Universitaet Goettingen, Institut fuer Theoretische Physik (Germany); Meling, Martin [Max-Planck-Institut fuer biophysikalische Chemie, Goettingen (Germany); Glisovic, Anja; Salditt, Tim [Universitaet Goettingen, Institut fuer Roentgenphysik (Germany)
2008-07-01
Spider silk consists of interconnected crystallites, which are typically aligned along the fiber axis. We present a method to systematically determine the structure of these crystallites. Hereby we introduce a model that calculates the scattering function G(q) which is fitted to the measured X-ray image (silk from nephila clavipes). With it, the crystallites' size, the constitution and dimensions of their unit cell, as well as their tilt with respect to the fiber axis is identified, and furthermore the effect of coherent scattering from different crystallites is investigated. The shown methods and the presented model can easily be generalized to a wide class of composite materials.
Crystal structure determination of anti-DNA Fab A52.
Stanfield, Robyn L; Eilat, Dan
2014-08-01
A52 is a murine monoclonal antibody isolated from autoimmune New Zealand Black/New Zealand White F1 mice that recognizes single and double stranded DNA. This mouse strain spontaneously develops systemic lupus erythematosus-like symptoms and has served as a model for that disease for many years. The 1.62 Å crystal structure of the A52 Fab fragment reveals an H3 complementarity determining region with four closely spaced arginine residues, creating a positively charged surface to accommodate bound DNA.
Structural determinants of tobacco vein mottling virus protease substrate specificity.
Sun, Ping; Austin, Brian P; Tözsér, József; Waugh, David S
2010-11-01
Tobacco vein mottling virus (TVMV) is a member of the Potyviridae, one of the largest families of plant viruses. The TVMV genome is translated into a single large polyprotein that is subsequently processed by three virally encoded proteases. Seven of the nine cleavage events are carried out by the NIa protease. Its homolog from the tobacco etch virus (TEV) is a widely used reagent for the removal of affinity tags from recombinant proteins. Although TVMV protease is a close relative of TEV protease, they exhibit distinct sequence specificities. We report here the crystal structure of a catalytically inactive mutant TVMV protease (K65A/K67A/C151A) in complex with a canonical peptide substrate (Ac-RETVRFQSD) at 1.7-Å resolution. As observed in several crystal structures of TEV protease, the C-terminus (∼20 residues) of TVMV protease is disordered. Unexpectedly, although deleting the disordered residues from TEV protease reduces its catalytic activity by ∼10-fold, an analogous truncation mutant of TVMV protease is significantly more active. Comparison of the structures of TEV and TVMV protease in complex with their respective canonical substrate peptides reveals that the S3 and S4 pockets are mainly responsible for the differing substrate specificities. The structure of TVMV protease suggests that it is less tolerant of variation at the P1' position than TEV protease. This conjecture was confirmed experimentally by determining kinetic parameters k(cat) and K(m) for a series of oligopeptide substrates. Also, as predicted by the cocrystal structure, we confirm that substitutions in the P6 position are more readily tolerated by TVMV than TEV protease.
Algebraic geometric codes with applications
Institute of Scientific and Technical Information of China (English)
CHEN Hao
2007-01-01
The theory of linear error-correcting codes from algebraic geomet-ric curves (algebraic geometric (AG) codes or geometric Goppa codes) has been well-developed since the work of Goppa and Tsfasman, Vladut, and Zink in 1981-1982. In this paper we introduce to readers some recent progress in algebraic geometric codes and their applications in quantum error-correcting codes, secure multi-party computation and the construction of good binary codes.
Shirani, M.; Kadkhodaei, M.
2014-12-01
Ferromagnetic shape memory alloys (FSMAs) and magnetic shape memory alloys (MSMAs) are metallic alloys that can undergo inelastic responses when exposed to magnetic fields. Several constitutive models have been proposed so far to model the behaviors of FSMAs. In this work, the effects of loading history on reorientation start conditions are considered, and it is shown that reorientation start conditions are not fixed values; rather, they change with respect to the amount of loading history. To consider the effects of loading history on reorientation start conditions, an available phase diagram in stress-field space is generalized to reorientation surfaces in stress-field-loading history space. Correspondingly, kinetic laws are derived in a continuum framework to be used with the reorientation surfaces to determine the amount of the martensitic variant 2 volume fraction. Based on the geometry of the reorientation surfaces, conditions that must be satisfied to ensure the continuation of reorientations are obtained. Available experimental findings validate the proposed model and the reorientation surfaces.
The Vibration Impact Determination of the Helicopter Structural Components
Directory of Open Access Journals (Sweden)
Khaksar Zeinab
2017-01-01
Full Text Available This paper presents the determination of the vibration impact of the helicopter structural components and skin repairs in terms of frequency characteristics. To address this issue, a 3D Finite Element Method (FEM model of 349 Gazelle helicopter has been developed in ABAQUS and the frequency analysis is conducted. The results on the natural frequencies of the full structure reasonably match with the literature giving confidence in the baseline model. The main advantage of this FEM model is that, it can be used to predict the natural frequencies of the full structure, precisely. In addition, the material properties and conditions of the components can be updated based on the applied conditions during the repair and maintenance period. Thus, the model gives a comprehensive design tool for analysing the frequencies of the helicopter with differing components. The effective variations in the frequency changes due to repair are predicted numerically. The discussion of these results helps in developing leads to improved selection of replacement materials and their properties.
Waveguide sensor with metamaterial structure for determination of dielectric properties
Steigmann, R.; Savin, A.; Isteníková, K.; Faktorová, D.; Fabo, P.
2017-08-01
Microwave sensor (MWS) compared with classical sensor, offers many advantage such as rapid and nondestructive measurement. At microwave (MW) frequencies, dielectric properties of materials depend on frequency, moisture content, bulk density and temperature. MW waveguide sensors can measure properties of materials based on MW interaction with matter, and provide information about dielectric properties of investigated dielectric material, characterized with complex permittivity. The paper presents a new approach for determination of the dielectric properties of dielectric material by embedding a metamaterial (MM) structure over the aperture of waveguide sensor in order to increase the sensing properties of classical waveguide sensor. The optimal design of MM structure for waveguide sensor tuning in MW X-band is obtained. In this new approach the MM function in two ways: like a tool for increasing the sensibility of classical waveguide sensor and the tool sensitive to the dielectric properties of investigated material through the adjusted resonance frequency of designed MM units. The numerical simulation of 2D MM structure properties and experimental results for dielectric properties of dielectric materials are carried out.
Morphing of geometric composites via residual swelling.
Pezzulla, Matteo; Shillig, Steven A; Nardinocchi, Paola; Holmes, Douglas P
2015-08-07
Understanding and controlling the shape of thin, soft objects has been the focus of significant research efforts among physicists, biologists, and engineers in the last decade. These studies aim to utilize advanced materials in novel, adaptive ways such as fabricating smart actuators or mimicking living tissues. Here, we present the controlled growth-like morphing of 2D sheets into 3D shapes by preparing geometric composite structures that deform by residual swelling. The morphing of these geometric composites is dictated by both swelling and geometry, with diffusion controlling the swelling-induced actuation, and geometric confinement dictating the structure's deformed shape. Building on a simple mechanical analog, we present an analytical model that quantitatively describes how the Gaussian and mean curvatures of a thin disk are affected by the interplay among geometry, mechanics, and swelling. This model is in excellent agreement with our experiments and numerics. We show that the dynamics of residual swelling is dictated by a competition between two characteristic diffusive length scales governed by geometry. Our results provide the first 2D analog of Timoshenko's classical formula for the thermal bending of bimetallic beams - our generalization explains how the Gaussian curvature of a 2D geometric composite is affected by geometry and elasticity. The understanding conferred by these results suggests that the controlled shaping of geometric composites may provide a simple complement to traditional manufacturing techniques.
Energy Technology Data Exchange (ETDEWEB)
Zheng, Y. [Pennsylvania State Univ., University Park, PA (United States)]|[Lawrence Berkeley Lab., CA (United States); Shirley, D.A. [Pennsylvania State Univ., University Park, PA (United States)
1995-02-01
The authors show by Fourier analyses of experimental data, with no further treatment, that the positions of all the strong peaks in Fourier transforms of angle-resolved photoemission extended fine structure (ARPEFS) from adsorbed surfaces can be explicitly predicted from a trial structure with an accuracy of about {+-} 0.3 {angstrom} based on a single-scattering cluster model together with the concept of a strong backscattering cone, and without any additional analysis. This characteristic of ARPEFS Fourier transforms can be developed as a simple method for determining the structures of adsorbed surfaces to an accuracy of about {+-} 0.1 {angstrom}.
Nanoscale structural features determined by AFM for single virus particles
Chen, Shu-Wen W.; Odorico, Michael; Meillan, Matthieu; Vellutini, Luc; Teulon, Jean-Marie; Parot, Pierre; Bennetau, Bernard; Pellequer, Jean-Luc
2013-10-01
In this work, we propose ``single-image analysis'', as opposed to multi-image averaging, for extracting valuable information from AFM images of single bio-particles. This approach allows us to study molecular systems imaged by AFM under general circumstances without restrictions on their structural forms. As feature exhibition is a resolution correlation, we have performed AFM imaging on surfaces of tobacco mosaic virus (TMV) to demonstrate variations of structural patterns with probing resolution. Two AFM images were acquired with the same tip at different probing resolutions in terms of pixel width, i.e., 1.95 and 0.49 nm per pixel. For assessment, we have constructed an in silico topograph based on the three-dimensional crystal structure of TMV as a reference. The prominent artifacts observed in the AFM-determined shape of TMV were attributed to tip convolutions. The width of TMV rod was systematically overestimated by ~10 nm at both probing resolutions of AFM. Nevertheless, the effects of tip convolution were less severe in vertical orientation so that the estimated height of TMV by AFM imaging was in close agreement with the in silico X-ray topograph. Using dedicated image processing algorithms, we found that at low resolution (i.e., 1.95 nm per pixel), the extracted surface features of TMV can be interpreted as a partial or full helical repeat (three complete turns with ~7.0 nm in length), while individual protein subunits (~2.5 nm) were perceivable only at high resolution. The present study shows that the scales of revealed structural features in AFM images are subject to both probing resolution and processing algorithms for image analysis.
Nanoscale structural features determined by AFM for single virus particles.
Chen, Shu-wen W; Odorico, Michael; Meillan, Matthieu; Vellutini, Luc; Teulon, Jean-Marie; Parot, Pierre; Bennetau, Bernard; Pellequer, Jean-Luc
2013-11-21
In this work, we propose "single-image analysis", as opposed to multi-image averaging, for extracting valuable information from AFM images of single bio-particles. This approach allows us to study molecular systems imaged by AFM under general circumstances without restrictions on their structural forms. As feature exhibition is a resolution correlation, we have performed AFM imaging on surfaces of tobacco mosaic virus (TMV) to demonstrate variations of structural patterns with probing resolution. Two AFM images were acquired with the same tip at different probing resolutions in terms of pixel width, i.e., 1.95 and 0.49 nm per pixel. For assessment, we have constructed an in silico topograph based on the three-dimensional crystal structure of TMV as a reference. The prominent artifacts observed in the AFM-determined shape of TMV were attributed to tip convolutions. The width of TMV rod was systematically overestimated by ~10 nm at both probing resolutions of AFM. Nevertheless, the effects of tip convolution were less severe in vertical orientation so that the estimated height of TMV by AFM imaging was in close agreement with the in silico X-ray topograph. Using dedicated image processing algorithms, we found that at low resolution (i.e., 1.95 nm per pixel), the extracted surface features of TMV can be interpreted as a partial or full helical repeat (three complete turns with ~7.0 nm in length), while individual protein subunits (~2.5 nm) were perceivable only at high resolution. The present study shows that the scales of revealed structural features in AFM images are subject to both probing resolution and processing algorithms for image analysis.
Geometric decompositions of collective motion
Mischiati, Matteo; Krishnaprasad, P. S.
2017-04-01
Collective motion in nature is a captivating phenomenon. Revealing the underlying mechanisms, which are of biological and theoretical interest, will require empirical data, modelling and analysis techniques. Here, we contribute a geometric viewpoint, yielding a novel method of analysing movement. Snapshots of collective motion are portrayed as tangent vectors on configuration space, with length determined by the total kinetic energy. Using the geometry of fibre bundles and connections, this portrait is split into orthogonal components each tangential to a lower dimensional manifold derived from configuration space. The resulting decomposition, when interleaved with classical shape space construction, is categorized into a family of kinematic modes-including rigid translations, rigid rotations, inertia tensor transformations, expansions and compressions. Snapshots of empirical data from natural collectives can be allocated to these modes and weighted by fractions of total kinetic energy. Such quantitative measures can provide insight into the variation of the driving goals of a collective, as illustrated by applying these methods to a publicly available dataset of pigeon flocking. The geometric framework may also be profitably employed in the control of artificial systems of interacting agents such as robots.
Geometric Number Systems and Spinors
Sobczyk, Garret
2015-01-01
The real number system is geometrically extended to include three new anticommuting square roots of plus one, each such root representing the direction of a unit vector along the orthonormal coordinate axes of Euclidean 3-space. The resulting geometric (Clifford) algebra provides a geometric basis for the famous Pauli matrices which, in turn, proves the consistency of the rules of geometric algebra. The flexibility of the concept of geometric numbers opens the door to new understanding of the nature of space-time, and of Pauli and Dirac spinors as points on the Riemann sphere, including Lorentz boosts.
Ambrosetti, Antonio; Malchiodi, Andrea
2009-01-01
This volume contains lecture notes on some topics in geometric analysis, a growing mathematical subject which uses analytical techniques, mostly of partial differential equations, to treat problems in differential geometry and mathematical physics. The presentation of the material should be rather accessible to non-experts in the field, since the presentation is didactic in nature. The reader will be provided with a survey containing some of the most exciting topics in the field, with a series of techniques used to treat such problems.
Bose, Prosenjit; Morin, Pat; Smid, Michiel
2012-01-01
Highly connected and yet sparse graphs (such as expanders or graphs of high treewidth) are fundamental, widely applicable and extensively studied combinatorial objects. We initiate the study of such highly connected graphs that are, in addition, geometric spanners. We define a property of spanners called robustness. Informally, when one removes a few vertices from a robust spanner, this harms only a small number of other vertices. We show that robust spanners must have a superlinear number of edges, even in one dimension. On the positive side, we give constructions, for any dimension, of robust spanners with a near-linear number of edges.
Corrochano, Eduardo Bayro
2010-01-01
This book presents contributions from a global selection of experts in the field. This useful text offers new insights and solutions for the development of theorems, algorithms and advanced methods for real-time applications across a range of disciplines. Written in an accessible style, the discussion of all applications is enhanced by the inclusion of numerous examples, figures and experimental analysis. Features: provides a thorough discussion of several tasks for image processing, pattern recognition, computer vision, robotics and computer graphics using the geometric algebra framework; int
Shapere, Alfred D
1989-01-01
During the last few years, considerable interest has been focused on the phase that waves accumulate when the equations governing the waves vary slowly. The recent flurry of activity was set off by a paper by Michael Berry, where it was found that the adiabatic evolution of energy eigenfunctions in quantum mechanics contains a phase of geometric origin (now known as 'Berry's phase') in addition to the usual dynamical phase derived from Schrödinger's equation. This observation, though basically elementary, seems to be quite profound. Phases with similar mathematical origins have been identified
Finsler Geometric Extension of Einstein Gravity and Observer Transformations
Pfeifer, C.; Wohlfarth, M.
2015-01-01
We present our Finsler spacetime formalism which extends the standard formulation of Finsler geometry to be applicable in physics. Finsler spacetimes are viable non-metric geometric backgrounds for physics; they guarantee well defined causality, the propagation of light on a non-trivial null structure, a clear notion of physical observers and the existence of physical field theories determining the geometry of space-time dynamically in terms of an extended gravitational field equation. Here we give the precise definition of Finsler spacetimes, the notion of well-defined observers, their measurements and extended Lorentz transformations between them. Moreover we show how to formulate action based field theories.
Geometrically induced surface polaritons in planar nanostructured metallic cavities
Energy Technology Data Exchange (ETDEWEB)
Davids, P. S. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Intravia, F [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Dalvit, Diego A. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
2014-01-14
We examine the modal structure and dispersion of periodically nanostructured planar metallic cavities within the scattering matrix formulation. By nanostructuring a metallic grating in a planar cavity, artificial surface excitations or spoof plasmon modes are induced with dispersion determined by the periodicity and geometric characteristics of the grating. These spoof surface plasmon modes are shown to give rise to new cavity polaritonic modes at short mirror separations that modify the density of modes in nanostructured cavities. The increased modal density of states form cavity polarirons have a large impact on the fluctuation induced electromagnetic forces and enhanced hear transfer at short separations.
Geometric singular perturbation theory in biological practice
Hek, G.
2010-01-01
Geometric singular perturbation theory is a useful tool in the analysis of problems with a clear separation in time scales. It uses invariant manifolds in phase space in order to understand the global structure of the phase space or to construct orbits with desired properties. This paper explains an
Geometric and Texture Inpainting by Gibbs Sampling
DEFF Research Database (Denmark)
Gustafsson, David Karl John; Pedersen, Kim Steenstrup; Nielsen, Mads
2007-01-01
This paper discuss a method suitable for inpainting both large scale geometric structures and more stochastic texture components. Image inpainting concerns the problem of reconstructing the intensity contents inside regions of missing data. Common techniques for solving this problem are methods...
Structural Determinants of Clostridium difficile Toxin A Glucosyltransferase Activity
Energy Technology Data Exchange (ETDEWEB)
Pruitt, Rory N.; Chumbler, Nicole M.; Rutherford, Stacey A.; Farrow, Melissa A.; Friedman, David B.; Spiller, Ben; Lacy, D. Borden (Vanderbilt)
2012-03-28
The principle virulence factors in Clostridium difficile pathogenesis are TcdA and TcdB, homologous glucosyltransferases capable of inactivating small GTPases within the host cell. We present crystal structures of the TcdA glucosyltransferase domain in the presence and absence of the co-substrate UDP-glucose. Although the enzymatic core is similar to that of TcdB, the proposed GTPase-binding surface differs significantly. We show that TcdA is comparable with TcdB in its modification of Rho family substrates and that, unlike TcdB, TcdA is also capable of modifying Rap family GTPases both in vitro and in cells. The glucosyltransferase activities of both toxins are reduced in the context of the holotoxin but can be restored with autoproteolytic activation and glucosyltransferase domain release. These studies highlight the importance of cellular activation in determining the array of substrates available to the toxins once delivered into the cell.
Wang, Dong; Wang, Haifeng; Hu, P
2015-01-21
Using density functional theory calculations with HSE 06 functional, we obtained the structures of spin-polarized radicals on rutile TiO2(110), which is crucial to understand the photooxidation at the atomic level, and further calculate the thermodynamic stabilities of these radicals. By analyzing the results, we identify the structural features for hole trapping in the system, and reveal the mutual effects among the geometric structures, the energy levels of trapped hole states and their hole trapping capacities. Furthermore, the results from HSE 06 functional are compared to those from DFT + U and the stability trend of radicals against the number of slabs is tested. The effect of trapped holes on two important steps of the oxygen evolution reaction, i.e. water dissociation and the oxygen removal, is investigated and discussed.
Geometric measure theory a beginner's guide
Morgan, Frank
2008-01-01
Geometric measure theory provides the framework to understand the structure of a crystal, a soap bubble cluster, or a universe. Measure Theory: A Beginner's Guide is essential to any student who wants to learn geometric measure theory, and will appeal to researchers and mathematicians working in the field. Morgan emphasizes geometry over proofs and technicalities providing a fast and efficient insight into many aspects of the subject.New to the 4th edition:* Abundant illustrations, examples, exercises, and solutions.* The latest results on soap bubble clusters, including
The Structural Determinants behind the Epigenetic Role of Histone Variants
Directory of Open Access Journals (Sweden)
Manjinder S. Cheema
2015-07-01
Full Text Available Histone variants are an important part of the histone contribution to chromatin epigenetics. In this review, we describe how the known structural differences of these variants from their canonical histone counterparts impart a chromatin signature ultimately responsible for their epigenetic contribution. In terms of the core histones, H2A histone variants are major players while H3 variant CenH3, with a controversial role in the nucleosome conformation, remains the genuine epigenetic histone variant. Linker histone variants (histone H1 family haven’t often been studied for their role in epigenetics. However, the micro-heterogeneity of the somatic canonical forms of linker histones appears to play an important role in maintaining the cell-differentiated states, while the cell cycle independent linker histone variants are involved in development. A picture starts to emerge in which histone H2A variants, in addition to their individual specific contributions to the nucleosome structure and dynamics, globally impair the accessibility of linker histones to defined chromatin locations and may have important consequences for determining different states of chromatin metabolism.
Determinants of capital structure: New evidence from Portuguese small firms
Directory of Open Access Journals (Sweden)
Zélia Serrasqueiro
2016-11-01
Full Text Available This paper studies the determinants of capital structure of 2,329 Portuguese small firms, decomposing total liabilities in long and short-term debt. The results of 2007-2011 panel data suggest that information asymmetry and agency problems seem to be important for small firms in accessing long-term debt. Greater size and a higher level of collateral are quite important in accessing long-term debt. Liquidity is positively associated with long-term debt, although it is negatively related to short-term debt. Higher profitability is related to lower levels of debt. When internal finance is insufficient, these firms seem to be strongly dependent on short-term debt, due to the difficulties in accessing long-term. The main conclusion of the current study is that the predicitons of POT and TOT are followed by small firms in their capital structure, which is in accordance with the results of previous studies focusing on SMEs.
A Determination of the Neutron Spin Structure Function
Energy Technology Data Exchange (ETDEWEB)
Hughes, Emlyn W
2003-08-18
The authors report the results of the experiment E142 which measured the spin dependent structure function of the neutron, g{sub 1}{sup n}(x, Q{sup 2}). The experiment was carried out at the Stanford Linear Accelerator Center by measuring an asymmetry in the deep inelastic scattering of polarized electrons from a polarized {sup 3}He target, at electron energies from 19 to 26 GeV. The structure function was determined over the kinematic range 0.03 < BJorken x < 0.6 and 1.0 < Q{sup 2} < 5.5 (GeV/c){sup 2}. An evaluation of the integral {integral}{sub 0}{sup 1} g{sub 1}{sup n}(x,Q{sup 2})dx at fixed Q{sup 2} = 2 (GeV/c){sup 2} yields the final result {Lambda}{sub 1}{sup n} = -0.032 {+-} 0.006 (stat.) {+-} 0.009 (syst.). This result, when combined with the integral of the proton spin structure function measured in other experiments, confirms the fundamental Bjorken sum rule with O({alpha}{sub s}{sup 3}) corrections to within one standard deviation. This is a major success for perturbative Quantum Chromodynamics. Some ancillary results include the findings that the Ellis-Jaffe sum rule for the neutron is violated at the 2 {sigma} level, and that the total contribution of the quarks to the helicity of the nucleon is 0.36 {+-} 0.10. The strange sea polarization is estimated to be small and negative, {Delta}s = -0.07 {+-} 0.04.
The determinants of capital structure choice: Evidence from Western Europe
Directory of Open Access Journals (Sweden)
Ana Mugosa
2015-07-01
Full Text Available This paper examines corporate leverage and its determinants on panel of 921 large Western European companies from 2003 to 2010. The results proved a substantial influence of estimated variables on changes in target debt or leverage ratio. Apart of the determinants from the “core” model, I test the influence of stock price variations on changes in capital structure to conclude if companies “time” the market. The estimation procedure of target debt ratio was performed using Fixed-Effect and FGLS methods. The results were compared to the results of often used methodology in previous research – OLS and Tobit regression. I found statistically significant and negative correlation between target leverage ratio and tangibility, market to book, profitability, product uniqueness and total return (average stock return and statistically significant and positive correlation between target leverage ratio and size. The results suggest the mix of trade-off and pecking order theory predictions and are consistent with findings of previous studies. Future research should focus on impact of leverage deficit (deviations from target leverage ratio on corporate decisions in Europe.
The Detection of Structural Deformation Errors in Attitude Determination
Institute of Scientific and Technical Information of China (English)
M. J. Moore; C. Rizos; J. Wang
2003-01-01
In the determination of the attitude parameters from a multi-antenna GPS array, one of the major assumptions is that the body frame is rigid at all times. If this assumption is not true then the derived attitude parameters will be in error. It is well known that in airborne platforms the wings often experience some displacement during flight, especially during periods of initializing maneouvres, such as taking off, landing,and banking. Often it is at these points in time that it is most critical to have the most precise attitude parameters.There are a number of techniques available for the detection of modeling errors.The CUSUM algorithm has successfully been implemented in the past to detect small persistent changes. In this paper the authors investigate different methods of generating the residuals, to be tested by the CUSUM algorithm, in an effort to determine which technique is best suited for the detection of structural deformation of an airborne platform. The methods investigated include monitoring the mean of the residuals generated from the difference between the known body frame coordinates, and those calculated from the derived attitude parameters. The generated residuals are then passed to a CUSUM algorithm to detect any small persistent changes. An alternative method involves transforming the generated residuals into the frequency domain through the use of the Fast Fourier Transform. The CUSUM algorithm is then used to detect any frequency changes. The final technique investigated involves transforming the generated residuals using the Haar wavelet. The wavelet coefficients are then monitored by the CUSUM algorithm in order to detect any significant change to the rigidity of the body frame.Detecting structural deformation, and quantifying the degree of deformation, during flight will ensure that these effects can be removed from the system, thus ensuring the most precise and reliable attitude parameter solutions. This paper, through a series
Phenomenological modeling of Geometric Metasurfaces
Ye, Weimin; Xiang, Yuanjiang; Fan, Dianyuan; Zhang, Shuang
2015-01-01
Metasurfaces, with their superior capability in manipulating the optical wavefront at the subwavelength scale and low manufacturing complexity, have shown great potential for planar photonics and novel optical devices. However, vector field simulation of metasurfaces is so far limited to periodic-structured metasurfaces containing a small number of meta-atoms in the unit cell by using full-wave numerical methods. Here, we propose a general phenomenological method to analytically model metasurfaces made up of arbitrarily distributed meta-atoms based on the assumption that the meta-atoms possess localized resonances with Lorentz-Drude forms, whose exact form can be retrieved from the full wave simulation of a single element. Applied to phase modulated geometric metasurfaces, our analytical results show good agreement with full-wave numerical simulations. The proposed theory provides an efficient method to model and design optical devices based on metasurfaces.
LUNGEOMETRY- GEOMETRICAL INVESTIGATION OF LUNGE
Directory of Open Access Journals (Sweden)
R.Vinodh Rajkumar
2015-02-01
Full Text Available Physiotherapists must learn the biomechanics of lunge in detail to clearly understand its significance in human life and implement effective training measures to overcome the limiting factors of proper lunge of their clientele. To understand the biomechanical value of every movement, interesting experimental learning methods must be employed to kindle the Physiotherapists to actively take part in research activities from the under-graduate level onwards. Lungeometry is a novel, simple and inexpensive experimental investigation of lunge, applying basic geometrical methods taking near normal lower limb length dimensions and rationale approaches into consideration. Lungeometry can give a foundation to learn other forms of lunges like forward lunge, weighted lunges, lateral lunges. This model of learning biomechanics of movements using fundamental geometry techniques is expected to strongly connect with any futuristic Physiotherapy curricular structure.
Geometric Hypergraph Learning for Visual Tracking.
Du, Dawei; Qi, Honggang; Wen, Longyin; Tian, Qi; Huang, Qingming; Lyu, Siwei
2016-11-18
Graph-based representation is widely used in visual tracking field by finding correct correspondences between target parts in different frames. However, most graph-based trackers consider pairwise geometric relations between local parts. They do not make full use of the target's intrinsic structure, thereby making the representation easily disturbed by errors in pairwise affinities when large deformation or occlusion occurs. In this paper, we propose a geometric hypergraph learning-based tracking method, which fully exploits high-order geometric relations among multiple correspondences of parts in different frames. Then visual tracking is formulated as the mode-seeking problem on the hypergraph in which vertices represent correspondence hypotheses and hyperedges describe high-order geometric relations among correspondences. Besides, a confidence-aware sampling method is developed to select representative vertices and hyperedges to construct the geometric hypergraph for more robustness and scalability. The experiments are carried out on three challenging datasets (VOT2014, OTB100, and Deform-SOT) to demonstrate that our method performs favorably against other existing trackers.
Introduction to Dynamical Systems and Geometric Mechanics
Maruskin, Jared M.
2012-01-01
Introduction to Dynamical Systems and Geometric Mechanics provides a comprehensive tour of two fields that are intimately entwined: dynamical systems is the study of the behavior of physical systems that may be described by a set of nonlinear first-order ordinary differential equations in Euclidean space, whereas geometric mechanics explores similar systems that instead evolve on differentiable manifolds. In the study of geometric mechanics, however, additional geometric structures are often present, since such systems arise from the laws of nature that govern the motions of particles, bodies, and even galaxies. In the first part of the text, we discuss linearization and stability of trajectories and fixed points, invariant manifold theory, periodic orbits, PoincarÃ© maps, Floquet theory, the PoincarÃ©-Bendixson theorem, bifurcations, and chaos. The second part of the text begins with a self-contained chapter on differential geometry that introduces notions of manifolds, mappings, vector fields, the Jacobi-Lie bracket, and differential forms. The final chapters cover Lagrangian and Hamiltonian mechanics from a modern geometric perspective, mechanics on Lie groups, and nonholonomic mechanics via both moving frames and fiber bundle decompositions. The text can be reasonably digested in a single-semester introductory graduate-level course. Each chapter concludes with an application that can serve as a springboard project for further investigation or in-class discussion.
Spherical projections and liftings in geometric tomography
DEFF Research Database (Denmark)
Goodey, Paul; Kiderlen, Markus; Weil, Wolfgang
2011-01-01
We consider a variety of integral transforms arising in Geometric Tomography. It will be shown that these can be put into a common framework using spherical projection and lifting operators. These operators will be applied to support functions and surface area measures of convex bodies and to rad......We consider a variety of integral transforms arising in Geometric Tomography. It will be shown that these can be put into a common framework using spherical projection and lifting operators. These operators will be applied to support functions and surface area measures of convex bodies...... and to radial functions of star bodies. We then investigate averages of lifted projections and show that they correspond to self-adjoint intertwining operators. We obtain formulas for the eigenvalues of these operators and use them to ascertain circumstances under which tomographic measurements determine...... the original bodies. This approach via mean lifted projections leads us to some unexpected relationships between seemingly disparate geometric constructions....
Geometrical families of mechanically stable granular packings
Gao, Guo-Jie; Blawzdziewicz, Jerzy; O'Hern, Corey S.
2009-12-01
We enumerate and classify nearly all of the possible mechanically stable (MS) packings of bidipserse mixtures of frictionless disks in small sheared systems. We find that MS packings form continuous geometrical families, where each family is defined by its particular network of particle contacts. We also monitor the dynamics of MS packings along geometrical families by applying quasistatic simple shear strain at zero pressure. For small numbers of particles (N16 , we observe an increase in the period and random splittings of the trajectories caused by bifurcations in configuration space. We argue that the ratio of the splitting and contraction rates in large systems will determine the distribution of MS-packing geometrical families visited in steady state. This work is part of our long-term research program to develop a master-equation formalism to describe macroscopic slowly driven granular systems in terms of collections of small subsystems.
Prospective Middle School Mathematics Teachers' Preconceptions of Geometric Translations
Yanik, H. Bahadir
2011-01-01
This article reports an analysis of 44 prospective middle school mathematics teachers' pre-existing knowledge of rigid geometric transformations, specifically the geometric translations. The main data source for this study was the participants' responses to the tasks that were presented during semi-structured clinical interviews. The findings of…
Kahle, Matthew
2009-01-01
We study the expected topological properties of Cech and Vietoris-Rips complexes built on randomly sampled points in R^d. These are, in some cases, analogues of known results for connectivity and component counts for random geometric graphs. However, an important difference in this setting is that homology is not monotone in the underlying parameter. In the sparse range, we compute the expectation and variance of the Betti numbers, and establish Central Limit Theorems and concentration of measure. In the dense range, we introduce Morse theoretic arguments to bound the expectation of the Betti numbers, which is the main technical contribution of this article. These results provide a detailed probabilistic picture to compare with the topological statistics of point cloud data.
Geometrical Destabilization of Inflation
Renaux-Petel, Sébastien; Turzyński, Krzysztof
2016-09-01
We show the existence of a general mechanism by which heavy scalar fields can be destabilized during inflation, relying on the fact that the curvature of the field space manifold can dominate the stabilizing force from the potential and destabilize inflationary trajectories. We describe a simple and rather universal setup in which higher-order operators suppressed by a large energy scale trigger this instability. This phenomenon can prematurely end inflation, thereby leading to important observational consequences and sometimes excluding models that would otherwise perfectly fit the data. More generally, it modifies the interpretation of cosmological constraints in terms of fundamental physics. We also explain how the geometrical destabilization can lead to powerful selection criteria on the field space curvature of inflationary models.
An underlying geometrical manifold for Hamiltonian mechanics
Horwitz, L. P.; Yahalom, A.; Levitan, J.; Lewkowicz, M.
2017-02-01
We show that there exists an underlying manifold with a conformal metric and compatible connection form, and a metric type Hamiltonian (which we call the geometrical picture), that can be put into correspondence with the usual Hamilton-Lagrange mechanics. The requirement of dynamical equivalence of the two types of Hamiltonians, that the momenta generated by the two pictures be equal for all times, is sufficient to determine an expansion of the conformal factor, defined on the geometrical coordinate representation, in its domain of analyticity with coefficients to all orders determined by functions of the potential of the Hamiltonian-Lagrange picture, defined on the Hamilton-Lagrange coordinate representation, and its derivatives. Conversely, if the conformal function is known, the potential of a Hamilton-Lagrange picture can be determined in a similar way. We show that arbitrary local variations of the orbits in the Hamilton-Lagrange picture can be generated by variations along geodesics in the geometrical picture and establish a correspondence which provides a basis for understanding how the instability in the geometrical picture is manifested in the instability of the the original Hamiltonian motion.
Determining the Errors in Output Kinematic Parameters of Planar Mechanisms with a Complex Structure
Directory of Open Access Journals (Sweden)
Trzaska W.
2014-11-01
Full Text Available The study is focused on determining the errors in output kinematic parameters (position, velocity, acceleration, jerk of entire links or their selected points in complex planar mechanisms. The number of DOFs of the kinematic system is assumed to be equal to the number of drives and the rigid links are assumed to be connected by ideal, clearance-free geometric constraints. Input data include basic parameters of the mechanism with the involved errors as well as kinematic parameters of driving links and the involved errors. Output errors in kinematic parameters are determined basing on the linear theory of errors.
Directory of Open Access Journals (Sweden)
Silverman B David
2007-11-01
Full Text Available Abstract Background Comparison of different protein x-ray structures has previously been made in a number of different ways; for example, by visual examination, by differences in the locations of secondary structures, by explicit superposition of structural elements, e.g. α-carbon atom locations, or by procedures that utilize a common symmetry element or geometrical feature of the structures to be compared. Results A new approach is applied to determine the structural changes that an antibody protein domain experiences upon its interaction with an antigenic target. These changes are determined with the use of two different, however comparable, sets of principal axes that are obtained by diagonalizing the second-order tensors that yield the moments-of-geometry as well as an ellipsoidal characterization of domain shape, prior to and after interaction. Determination of these sets of axes for structural comparison requires no internal symmetry features of the domains, depending solely upon their representation in three-dimensional space. This representation may involve atomic, Cα, or residue centroid coordinates. The present analysis utilizes residue centroids. When the structural changes are minimal, the principal axes of the domains, prior to and after interaction, are essentially comparable and consequently may be used for structural comparison. When the differences of the axes cannot be neglected, but are nevertheless slight, a smaller relatively invariant substructure of the domains may be utilized for comparison. The procedure yields two distance metrics for structural comparison. First, the displacements of the residue centroids due to antigenic binding, referenced to the ellipsoidal principal axes, are noted. Second, changes in the ellipsoidal distances with respect to the non-interacting structure provide a direct measure of the spatial displacements of the residue centroids, towards either the interior or exterior of the domain
Lodola, Alessio; Sirirak, Jitnapa; Fey, Natalie; Rivara, Silvia; Mor, Marco; Mulholland, Adrian J
2010-09-14
The effects of structural fluctuations, due to protein dynamics, on enzyme activity are at the heart of current debates on enzyme catalysis. There is evidence that fatty acid amide hydrolase (FAAH) is an enzyme for which reaction proceeds via a high-energy, reactive conformation, distinct from the predominant enzyme-substrate complex (Lodola et al. Biophys. J. 2007, 92, L20-22). Identifying the structural causes of differences in reactivity between conformations in such complex systems is not trivial. Here, we show that multivariate analysis of key structural parameters can identify structural determinants of barrier height by analysis of multiple reaction paths. We apply a well-tested quantum mechanics/molecular mechanics (QM/MM) method to the first step of the acylation reaction between FAAH and oleamide substrate for 36 different starting structures. Geometrical parameters (consisting of the key bond distances that change during the reaction) were collected and used for principal component analysis (PCA), partial least-squares (PLS) regression analysis, and multiple linear regression (MLR) analysis. PCA indicates that different "families" of enzyme-substrate conformations arise from QM/MM molecular dynamics simulation and that rarely sampled, catalytically significant conformational states can be identified. PLS and MLR analyses allowed the construction of linear regression models, correlating the calculated activation barriers with simple geometrical descriptors. These analyses reveal the presence of two fully independent geometrical effects, explaining 78% of the variation in the activation barrier, which are directly correlated with transition-state stabilization (playing a major role in catalysis) and substrate binding. These results highlight the power of statistical approaches of this type in identifying crucial structural features that contribute to enzyme reactivity.
Institute of Scientific and Technical Information of China (English)
NUZILLARD,Jean-Marc
2003-01-01
The LSD (Logic for Structure Determination) program generates organic molecular structures from 1D and 2D NMR data without resorting to chemical shift databases. Its use in the resolution of natural product structure determination problems has been already reported in the literature. This paper describes how data and structures are internally represented and processed by LSD to build solution structures.
Quantitation and structural determination of glucosylceramides contained in sake lees.
Takahashi, Koshiro; Izumi, Kazuki; Nakahata, Eriko; Hirata, Miyo; Sawada, Kazutaka; Tsuge, Keisuke; Nagao, Koji; Kitagaki, Hiroshi
2014-01-01
Sake lees are solid parts filtered from the mash of sake, the traditional rice wine of Japan, which is brewed with Aspergillus oryzae and Saccharomyces cerevisiae. The moisture-holding activity of sake lees has long been recognized in Japan. However, the constituent responsible for this activity has not been elucidated. In this study, we first determined the structure of the glucosylceramides contained in sake lees. The glucosylceramides contained in sake lees were N-2'-hydroxyoctadecanoyl-l-O-β-D-glucopyranosyl-9-methyl-4,8-sphingadienine (d19:2/C18:0h), N-2'-hydroxyoctadecanoyl-l-O-β-D-glucopyranosyl-4,8-sphingadienine (d18:2/C18:0h), N-2'-hydroxyicosanoyl-l-O-β-D-glucopyranosyl-4,8-sphingadienine (d18:2/C20:0h) and N-2'-hydroxyicosanoyl-l-O-β-D-glucopyranosyl-4,8-sphingadienine (d18:2/C22:0h), which corresponded to those of A. oryzae and rice. The glucosylceramide produced by A. oryzae constituted the most abundant species (43% of the total glucosylceramide) in the sake lees. These results will be of value in the utilization of sake lees for cosmetics and functional foods.
Energy Technology Data Exchange (ETDEWEB)
Lapp, R.L.
1979-01-01
Molecular structure investigations of a set of organophosphorus insecticides have been carried out in order to acquire the data base to develop correlations between such parameters and their toxicities. The crystal and molecular structures of dimethoate (LD/sub 50/ (rats) = 600 mg/kg), IPAT, and leptophos (LD/sub 50/ (rats) = 90 mg/kg) have been determined via three-dimensional x-ray analysis. The crystal and molecular structure of (-)-..cap alpha..-phenylethylammonium (-)-0-methyl-phenylphosphonothioate was solved by conventional Patterson and Fourier techniques to a final R value of 0.057. The crystal and molecular structures of two crystalline forms of calcium formate were determined. A new least-squares refinement program was written which is much more general and efficient than any previous program. In particular, a new block-diagonal approximation has been devised which is much more economical than full-matrix refinement and appears to work much better than previous block-diagonal methods. A Howells, Phillips and Rogers test for a center of symmetry and a Wilson plot have been programmed into the data collection algorithm. Some approximations and special problems are discussed relative to implementing these routines in a real-time mode on a minicomputer. A mathematical background and program description are included for each program.
Tanifuji, T.
2016-03-01
Time-resolved multi-distance measurements are studied to retrieve absorption and reduced scattering coefficients of adult heads, which have enough depth sensitivity to determine the optical parameters in superficial tissues and brain separately. Measurements were performed by putting the injection and collection fibers on the left semi-sphere of the forehead, with the injection fiber placed toward the temporal region, and by moving the collection fiber between 10 and 60 mm from the central sulcus. It became clear that optical parameters of the forehead at all collection fibers were reasonably determined by selecting the appropriate visibility length of the geometrical head models, which is related to head surface curvature at each position.
Optical properties of geometrically optimized graphene quantum dots
Bugajny, Paweł; Szulakowska, Ludmiła; Jaworowski, Błazej; Potasz, Paweł
2017-01-01
We derive effective tight-binding model for geometrically optimized graphene quantum dots and based on it we investigate corresponding changes in their optical properties in comparison to ideal structures. We consider hexagonal and triangular dots with zigzag and armchair edges. Using density functional theory methods we show that displacement of lattice sites leads to changes in atomic distances and in consequence modifies their energy spectrum. We derive appropriate model within tight-binding method with edge-modified hopping integrals. Using group theoretical analysis, we determine allowed optical transitions and investigate oscillatory strength between bulk-bulk, bulk-edge and edge-edge transitions. We compare optical joint density of states for ideal and geometry optimized structures. We also investigate an enhanced effect of sites displacement which can be designed in artificial graphene-like nanostructures. A shift of absorption peaks is found for small structures, vanishing with increasing system size.
Studying developmental variation with Geometric Morphometric Image Analysis (GMIA).
Mayer, Christine; Metscher, Brian D; Müller, Gerd B; Mitteroecker, Philipp
2014-01-01
The ways in which embryo development can vary across individuals of a population determine how genetic variation translates into adult phenotypic variation. The study of developmental variation has been hampered by the lack of quantitative methods for the joint analysis of embryo shape and the spatial distribution of cellular activity within the developing embryo geometry. By drawing from the strength of geometric morphometrics and pixel/voxel-based image analysis, we present a new approach for the biometric analysis of two-dimensional and three-dimensional embryonic images. Well-differentiated structures are described in terms of their shape, whereas structures with diffuse boundaries, such as emerging cell condensations or molecular gradients, are described as spatial patterns of intensities. We applied this approach to microscopic images of the tail fins of larval and juvenile rainbow trout. Inter-individual variation of shape and cell density was found highly spatially structured across the tail fin and temporally dynamic throughout the investigated period.
Geometrical properties of the Potts model during the coarsening regime.
Loureiro, Marcos P O; Arenzon, Jeferson J; Cugliandolo, Leticia F
2012-02-01
We study the dynamic evolution of geometric structures in a polydegenerate system represented by a q-state Potts model with nonconserved order parameter that is quenched from its disordered into its ordered phase. The numerical results obtained with Monte Carlo simulations show a strong relation between the statistical properties of hull perimeters in the initial state and during coarsening: The statistics and morphology of the structures that are larger than the averaged ones are those of the initial state, while the ones of small structures are determined by the curvature-driven dynamic process. We link the hull properties to the ones of the areas they enclose. We analyze the linear von Neumann-Mullins law, both for individual domains and on the average, concluding that its validity, for the later case, is limited to domains with number of sides around 6, while presenting stronger violations in the former case. © 2012 American Physical Society
Energy Technology Data Exchange (ETDEWEB)
Goldberg, A.; El-Batanouny, M.; Wooten, F.
1982-12-15
The phonon dispersion curves and phonon density of states for silicon in the BC-8 structure have been calculated with the use of Weber's adiabatic-bond-charge model. All parameters were scaled in an unambiguous physical manner from Weber's values for silicon in the diamond structure. The frequency values at GAMMA agree to within 10% of those values available from Raman spectroscopy. The GAMMA/sub 1//sup -/ mode is compatible with a transformation from the BC-8 structure to the wurtzite structure, a transformation that takes place upon heating the BC-8 polymorph.
Goldberg, A.; El-Batanouny, M.; Wooten, F.
1982-12-01
The phonon dispersion curves and phonon density of states for silicon in the BC-8 structure have been calculated with the use of Weber's adiabatic-bond-charge model. All parameters were scaled in an unambiguous physical manner from Weber's values for silicon in the diamond structure. The frequency values at Γ agree to within 10% of those values available from Raman spectroscopy. The Γ-1 mode is compatible with a transformation from the BC-8 structure to the wurtzite structure, a transformation that takes place upon heating the BC-8 polymorph.
Janssen, S.T.M.C.
1976-01-01
The paper and a shortened version were presented to the OECD symposium on methods for determining geometric road design standards 1976, Helsingoer, denmark, 10-12 may 1976. The paper advocated the recategorisation of existing networks of roads on the basis of a functional physical planning (effici
Janssen, S.T.M.C.
1976-01-01
The paper and a shortened version were presented to the OECD symposium on methods for determining geometric road design standards 1976, Helsingoer, denmark, 10-12 may 1976. The paper advocated the recategorisation of existing networks of roads on the basis of a functional physical planning (effici
Market power versus capital structure determinants: Do they impact leverage?
Directory of Open Access Journals (Sweden)
Agha Jahanzeb
2015-12-01
Full Text Available The purpose of this study is to investigate the association between market power and capital structure. This study will further provide a logical explanation towards the factors affecting capital structure. This study analysed 176 non-financial Pakistani companies listed on Karachi Stock Exchange over the period of 2003–2012. Capital structure has been tried to investigate with a different perspective by investigating its association with market power. It has been seen that there is a significant and positive relation between market power and capital structure. Size and liquidity remained significantly negative with capital structure, whereas profitability and dividend payout remained significantly positive with capital structure. To the best of authors’ knowledge, this is the first study that investigates the relationship between market power and capital structure in any developing economy by employing the data of non-financial Pakistani firms.
Harmonic and geometric analysis
Citti, Giovanna; Pérez, Carlos; Sarti, Alessandro; Zhong, Xiao
2015-01-01
This book presents an expanded version of four series of lectures delivered by the authors at the CRM. Harmonic analysis, understood in a broad sense, has a very wide interplay with partial differential equations and in particular with the theory of quasiconformal mappings and its applications. Some areas in which real analysis has been extremely influential are PDE's and geometric analysis. Their foundations and subsequent developments made extensive use of the Calderón–Zygmund theory, especially the Lp inequalities for Calderón–Zygmund operators (Beurling transform and Riesz transform, among others) and the theory of Muckenhoupt weights. The first chapter is an application of harmonic analysis and the Heisenberg group to understanding human vision, while the second and third chapters cover some of the main topics on linear and multilinear harmonic analysis. The last serves as a comprehensive introduction to a deep result from De Giorgi, Moser and Nash on the regularity of elliptic partial differen...
Geometrical approach to fluid models
Kuvshinov, B. N.; Schep, T. J.
1997-01-01
Differential geometry based upon the Cartan calculus of differential forms is applied to investigate invariant properties of equations that describe the motion of continuous media. The main feature of this approach is that physical quantities are treated as geometrical objects. The geometrical
In Defence of Geometrical Algebra
Blasjo, V.N.E.
2016-01-01
The geometrical algebra hypothesis was once the received interpretation of Greek mathematics. In recent decades, however, it has become anathema to many. I give a critical review of all arguments against it and offer a consistent rebuttal case against the modern consensus. Consequently, I find that the geometrical algebra interpretation should be reinstated as a viable historical hypothesis.
Homological Type of Geometric Transitions
Rossi, Michele
2010-01-01
The present paper gives an account and quantifies the change in topology induced by small and type II geometric transitions, by introducing the notion of the \\emph{homological type} of a geometric transition. The obtained results agree with, and go further than, most results and estimates, given to date by several authors, both in mathematical and physical literature.
Geometrical approach to fluid models
Kuvshinov, B. N.; Schep, T. J.
1997-01-01
Differential geometry based upon the Cartan calculus of differential forms is applied to investigate invariant properties of equations that describe the motion of continuous media. The main feature of this approach is that physical quantities are treated as geometrical objects. The geometrical notio
Geometrical aspects of quantum spaces
Energy Technology Data Exchange (ETDEWEB)
Ho, P.M. [Lawrence Berkeley Lab., CA (United States). Theoretical Physics Group
1996-05-11
Various geometrical aspects of quantum spaces are presented showing the possibility of building physics on quantum spaces. In the first chapter the authors give the motivations for studying noncommutative geometry and also review the definition of a Hopf algebra and some general features of the differential geometry on quantum groups and quantum planes. In Chapter 2 and Chapter 3 the noncommutative version of differential calculus, integration and complex structure are established for the quantum sphere S{sub 1}{sup 2} and the quantum complex projective space CP{sub q}(N), on which there are quantum group symmetries that are represented nonlinearly, and are respected by all the aforementioned structures. The braiding of S{sub q}{sup 2} and CP{sub q}(N) is also described. In Chapter 4 the quantum projective geometry over the quantum projective space CP{sub q}(N) is developed. Collinearity conditions, coplanarity conditions, intersections and anharmonic ratios is described. In Chapter 5 an algebraic formulation of Reimannian geometry on quantum spaces is presented where Riemannian metric, distance, Laplacian, connection, and curvature have their quantum counterparts. This attempt is also extended to complex manifolds. Examples include the quantum sphere, the complex quantum projective space and the two-sheeted space. The quantum group of general coordinate transformations on some quantum spaces is also given.
Forbes, T. Z.; Burns, P. C.
2007-12-01
Recently, actinyl peroxide nanoclusters containing 20, 24, 28, or 32 actinyl polyhedra have been synthesized and their structures identified with single crystal X-ray diffraction [1]. Most nanomaterials are composed of main group elements or transition metals, therefore, these actinyl nanospheres may display vastly different chemical and physical properties due to the presence of filled f-orbitals. A major goal of our research group is to create novel actinyl materials, focusing on nano- and mesoporous materials. The original nanosphere syntheses were limited to inorganic crystallization agents, such as monovalent cations. Over the last decade, the use of organic compounds and surfactants have received increased attention as structure-directing agents for the generation of novel inorganic materials. Using structure-directing organic amines we have successfully synthesized and determined the structures of uranyl nanospheres containing 40 and 50 uranyl polyhedra. The topology of the skeletal U-50 nanosphere is identical to the C50Cl10 fullerene [2]. The topographical relationship between the actinyl nanospheres and fullerene or fullerene-like material may provide additional insight into stable configurations for lower fullerenes. [1] Burns et al., Actinyl peroxide nanospheres. Angewandte Chemie, International Edition, 2005. 44(14): p. 2135. [2] Xie et al., Capturing the Labile Fullerene[50] as C50Cl10. Science, (2004) 305(5671): p. 699.
Geometric Deep Learning: Going beyond Euclidean data
Bronstein, Michael M.; Bruna, Joan; LeCun, Yann; Szlam, Arthur; Vandergheynst, Pierre
2017-07-01
Many scientific fields study data with an underlying structure that is a non-Euclidean space. Some examples include social networks in computational social sciences, sensor networks in communications, functional networks in brain imaging, regulatory networks in genetics, and meshed surfaces in computer graphics. In many applications, such geometric data are large and complex (in the case of social networks, on the scale of billions), and are natural targets for machine learning techniques. In particular, we would like to use deep neural networks, which have recently proven to be powerful tools for a broad range of problems from computer vision, natural language processing, and audio analysis. However, these tools have been most successful on data with an underlying Euclidean or grid-like structure, and in cases where the invariances of these structures are built into networks used to model them. Geometric deep learning is an umbrella term for emerging techniques attempting to generalize (structured) deep neural models to non-Euclidean domains such as graphs and manifolds. The purpose of this paper is to overview different examples of geometric deep learning problems and present available solutions, key difficulties, applications, and future research directions in this nascent field.
Geometric reasoning about assembly tools
Energy Technology Data Exchange (ETDEWEB)
Wilson, R.H.
1997-01-01
Planning for assembly requires reasoning about various tools used by humans, robots, or other automation to manipulate, attach, and test parts and subassemblies. This paper presents a general framework to represent and reason about geometric accessibility issues for a wide variety of such assembly tools. Central to the framework is a use volume encoding a minimum space that must be free in an assembly state to apply a given tool, and placement constraints on where that volume must be placed relative to the parts on which the tool acts. Determining whether a tool can be applied in a given assembly state is then reduced to an instance of the FINDPLACE problem. In addition, the author presents more efficient methods to integrate the framework into assembly planning. For tools that are applied either before or after their target parts are mated, one method pre-processes a single tool application for all possible states of assembly of a product in polynomial time, reducing all later state-tool queries to evaluations of a simple expression. For tools applied after their target parts are mated, a complementary method guarantees polynomial-time assembly planning. The author presents a wide variety of tools that can be described adequately using the approach, and surveys tool catalogs to determine coverage of standard tools. Finally, the author describes an implementation of the approach in an assembly planning system and experiments with a library of over one hundred manual and robotic tools and several complex assemblies.
Ren, Lei; Cheng, Longjiu; Feng, Yan; Wang, Xuemei
2012-07-07
The structure of (BeO)(N) clusters (N = 2-12, 16, 20, and 24) are investigated using the method combining the genetic algorithm with density function theory. Benchmark calculation indicates that THSSh functional is reliable to predict the structures of (BeO)(N) cluster. The global minimum structures of (BeO)(N) clusters are rings up to N = 5, double rings at N = 6 and 7 and cages at N ≥ 8. Besides, almost all of the structures of (BeO)(N) cluster are aromatic according to the NICS criterion. Adaptive natural density partitioning analysis reveals that C(6), (BN)(3), and (BeO)(3) rings (C(24) and (BeO)(12) fullerenes) are similar in bonding patterns. The building-up principle of (BeO)(N) is different from that of covalent (BN) and ionic (LiF and MgO) clusters.
CCDC 1416891: Experimental Crystal Structure Determination : Methyl-triphenyl-germanium
Bernatowicz, Piotr
2015-01-01
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
Gilman, Robert H; Miasnikov, Alexei
2007-01-01
Each relational structure X has an associated Gaifman graph, which endows X with the properties of a graph. Suppose that X is infinite, connected and of bounded degree. A first-order sentence in the language of X is almost surely true (resp. a.s. false) for finite substructures of X if for every element x in X, the fraction of substructures of the ball of radius n around x which satisfy the sentence approaches 1 (resp. 0) as n approaches infinity. Suppose further that, for every finite substructure, X has a disjoint isomorphic substructure. Then every sentence is a.s. true or a.s. false for finite substructures of X. This is one form of the geometric zero-one law. We formulate it also in a form that does not mention the ambient infinite structure. In addition, we investigate various questions related to the geometric zero-one law.