Diffusion and Interface Effects during Preparation of All-Solid Microstructured Fibers.

PubMed

Jens, Kobelke; Jörg, Bierlich; Katrin, Wondraczek; Claudia, Aichele; Zhiwen, Pan; Sonja, Unger; Kay, Schuster; Hartmut, Bartelt

2014-09-25

All-solid microstructured optical fibers (MOF) allow the realization of very flexible optical waveguide designs. They are prepared by stacking of doped silica rods or canes in complex arrangements. Typical dopants in silica matrices are germanium and phosphorus to increase the refractive index (RI), or boron and fluorine to decrease the RI. However, the direct interface contact of stacking elements often causes interrelated chemical reactions or evaporation during thermal processing. The obtained fiber structures after the final drawing step thus tend to deviate from the targeted structure risking degrading their favored optical functionality. Dopant profiles and design parameters (e.g., the RI homogeneity of the cladding) are controlled by the combination of diffusion and equilibrium conditions of evaporation reactions. We show simulation results of diffusion and thermal dissociation in germanium and fluorine doped silica rod arrangements according to the monitored geometrical disturbances in stretched canes or drawn fibers. The paper indicates geometrical limits of dopant structures in sub-µm-level depending on the dopant concentration and the thermal conditions during the drawing process. The presented results thus enable an optimized planning of the preform parameters avoiding unwanted alterations in dopant concentration profiles or in design parameters encountered during the drawing process.

Versatility and Invariance in the Evolution of Homologous Heteromeric Interfaces

PubMed Central

Andreani, Jessica; Faure, Guilhem; Guerois, Raphaël

2012-01-01

Evolutionary pressures act on protein complex interfaces so that they preserve their complementarity. Nonetheless, the elementary interactions which compose the interface are highly versatile throughout evolution. Understanding and characterizing interface plasticity across evolution is a fundamental issue which could provide new insights into protein-protein interaction prediction. Using a database of 1,024 couples of close and remote heteromeric structural interologs, we studied protein-protein interactions from a structural and evolutionary point of view. We systematically and quantitatively analyzed the conservation of different types of interface contacts. Our study highlights astonishing plasticity regarding polar contacts at complex interfaces. It also reveals that up to a quarter of the residues switch out of the interface when comparing two homologous complexes. Despite such versatility, we identify two important interface descriptors which correlate with an increased conservation in the evolution of interfaces: apolar patches and contacts surrounding anchor residues. These observations hold true even when restricting the dataset to transiently formed complexes. We show that a combination of six features related either to sequence or to geometric properties of interfaces can be used to rank positions likely to share similar contacts between two interologs. Altogether, our analysis provides important tracks for extracting meaningful information from multiple sequence alignments of conserved binding partners and for discriminating near-native interfaces using evolutionary information. PMID:22952442

Interfacial effect on physical properties of composite media: Interfacial volume fraction with non-spherical hard-core-soft-shell-structured particles.

PubMed

Xu, Wenxiang; Duan, Qinglin; Ma, Huaifa; Chen, Wen; Chen, Huisu

2015-11-02

Interfaces are known to be crucial in a variety of fields and the interfacial volume fraction dramatically affects physical properties of composite media. However, it is an open problem with great significance how to determine the interfacial property in composite media with inclusions of complex geometry. By the stereological theory and the nearest-surface distribution functions, we first propose a theoretical framework to symmetrically present the interfacial volume fraction. In order to verify the interesting generalization, we simulate three-phase composite media by employing hard-core-soft-shell structures composed of hard mono-/polydisperse non-spherical particles, soft interfaces, and matrix. We numerically derive the interfacial volume fraction by a Monte Carlo integration scheme. With the theoretical and numerical results, we find that the interfacial volume fraction is strongly dependent on the so-called geometric size factor and sphericity characterizing the geometric shape in spite of anisotropic particle types. As a significant interfacial property, the present theoretical contribution can be further drawn into predicting the effective transport properties of composite materials.

Interfacial effect on physical properties of composite media: Interfacial volume fraction with non-spherical hard-core-soft-shell-structured particles

PubMed Central

Xu, Wenxiang; Duan, Qinglin; Ma, Huaifa; Chen, Wen; Chen, Huisu

2015-01-01

Interfaces are known to be crucial in a variety of fields and the interfacial volume fraction dramatically affects physical properties of composite media. However, it is an open problem with great significance how to determine the interfacial property in composite media with inclusions of complex geometry. By the stereological theory and the nearest-surface distribution functions, we first propose a theoretical framework to symmetrically present the interfacial volume fraction. In order to verify the interesting generalization, we simulate three-phase composite media by employing hard-core-soft-shell structures composed of hard mono-/polydisperse non-spherical particles, soft interfaces, and matrix. We numerically derive the interfacial volume fraction by a Monte Carlo integration scheme. With the theoretical and numerical results, we find that the interfacial volume fraction is strongly dependent on the so-called geometric size factor and sphericity characterizing the geometric shape in spite of anisotropic particle types. As a significant interfacial property, the present theoretical contribution can be further drawn into predicting the effective transport properties of composite materials. PMID:26522701

Geometrical aspects of the frustration in the cubic phases of lyotropic liquid crystals.

PubMed Central

Anderson, D M; Gruner, S M; Leibler, S

1988-01-01

Bicontinuous cubic phases, composed of bilayers arranged in the geometries of periodic minimal surfaces, are found in a variety of different lipid/water systems. It has been suggested recently that these cubic structures arrive as the result of competition between two free-energy terms: the curvature energy of each monolayer and the stretching energy of the lipid chains. This scenario, closely analogous to the one that explains the origin of the hexagonal phases, is investigated here by means of simple geometrical calculations. It is first assumed that the lipid bilayer is of constant thickness and the distribution of the (local) mean curvature of the phospholipid-water interfaces is calculated. Then, assuming the mean curvature of these interfaces is constant, the distribution of the bilayer's thickness is calculated. Both calculations quantify the fact that the two energy terms are frustrated and cannot be satisfied simultaneously. However, the amount of the frustration can be smaller for the cubic phase than for the lamellar and hexagonal structures. Therefore, this phase can appear in the phase diagram between the other two, as observed in many recent experiments. PMID:3399497

SnapDock—template-based docking by Geometric Hashing

PubMed Central

Estrin, Michael; Wolfson, Haim J.

2017-01-01

Abstract Motivation: A highly efficient template-based protein–protein docking algorithm, nicknamed SnapDock, is presented. It employs a Geometric Hashing-based structural alignment scheme to align the target proteins to the interfaces of non-redundant protein–protein interface libraries. Docking of a pair of proteins utilizing the 22 600 interface PIFACE library is performed in < 2 min on the average. A flexible version of the algorithm allowing hinge motion in one of the proteins is presented as well. Results: To evaluate the performance of the algorithm a blind re-modelling of 3547 PDB complexes, which have been uploaded after the PIFACE publication has been performed with success ratio of about 35%. Interestingly, a similar experiment with the template free PatchDock docking algorithm yielded a success rate of about 23% with roughly 1/3 of the solutions different from those of SnapDock. Consequently, the combination of the two methods gave a 42% success ratio. Availability and implementation: A web server of the application is under development. Contact: michaelestrin@gmail.com or wolfson@tau.ac.il PMID:28881968

Functional correlation of bacterial LuxS with their quaternary associations: interface analysis of the structure networks

PubMed Central

Bhattacharyya, Moitrayee; Vishveshwara, Saraswathi

2009-01-01

Background The genome of a wide variety of prokaryotes contains the luxS gene homologue, which encodes for the protein S-ribosylhomocysteinelyase (LuxS). This protein is responsible for the production of the quorum sensing molecule, AI-2 and has been implicated in a variety of functions such as flagellar motility, metabolic regulation, toxin production and even in pathogenicity. A high structural similarity is present in the LuxS structures determined from a few species. In this study, we have modelled the structures from several other species and have investigated their dimer interfaces. We have attempted to correlate the interface features of LuxS with the phenotypic nature of the organisms. Results The protein structure networks (PSN) are constructed and graph theoretical analysis is performed on the structures obtained from X-ray crystallography and on the modelled ones. The interfaces, which are known to contain the active site, are characterized from the PSNs of these homodimeric proteins. The key features presented by the protein interfaces are investigated for the classification of the proteins in relation to their function. From our analysis, structural interface motifs are identified for each class in our dataset, which showed distinctly different pattern at the interface of LuxS for the probiotics and some extremophiles. Our analysis also reveals potential sites of mutation and geometric patterns at the interface that was not evident from conventional sequence alignment studies. Conclusion The structure network approach employed in this study for the analysis of dimeric interfaces in LuxS has brought out certain structural details at the side-chain interaction level, which were elusive from the conventional structure comparison methods. The results from this study provide a better understanding of the relation between the luxS gene and its functional role in the prokaryotes. This study also makes it possible to explore the potential direction towards the design of inhibitors of LuxS and thus towards a wide range of antimicrobials. PMID:19243584

Silicene on Ag(1 1 1): Geometric and electronic structures of a new honeycomb material of Si

NASA Astrophysics Data System (ADS)

Takagi, Noriaki; Lin, Chun-Liang; Kawahara, Kazuaki; Minamitani, Emi; Tsukahara, Noriyuki; Kawai, Maki; Arafune, Ryuichi

2015-02-01

Silicene, a two-dimensional honeycomb sheet consisting of Si atoms, has attracted much attention as a new low-dimensional material because it gains various fascinating characteristics originating from the combination of Dirac fermion features with spin-orbit coupling. The novel properties such as the quantum spin Hall effect and the compatibility with the current Si device technologies have fueled competition to realize the silicene. This review article focuses on the geometric and electronic structures of silicene grown on Ag(1 1 1) investigated by scanning tunneling microcopy (STM), low energy electron diffraction (LEED) and density functional theory (DFT) calculations. The silicene on Ag(1 1 1) takes locally-buckled structure in which the Si atoms are displaced perpendicularly to the basal plane. As a result, several superstructures such as 4 × 4,√{ 13 } ×√{ 13 } R 13.9 °, 4 /√{ 3 } × 4 /√{ 3 } , and etc. emerge. The atomic arrangement of the 4 × 4 silicene has been determined by STM, DFT calculations and LEED dynamical analysis, while the other superstructures remain to be fully-resolved. In the 4 × 4 silicene, Si atoms are arranged to form a buckled honeycomb structure where six Si atoms of 18 Si atoms in the unit cell are displaced vertically. The displacements lead to the vertical shift of the substrate Ag atoms, indicating the non-negligible coupling at the interface between the silicene layer and the substrate. The interface coupling significantly modifies the electronic structure of the 4 × 4 silicene. No Landau level sequences were observed by scanning tunneling spectroscopy (STS) with magnetic fields applied perpendicularly to the sample surface. The DFT calculations showed that the π and π∗ bands derived from the Si 3pz are hybridized with the Ag electronic states, leading to the drastic modification in the band structure and then the absence of Dirac fermion features together with the two-dimensionality in the electronic states. These findings demonstrate that the strong coupling at the interface causes the symmetry breaking for the 4 × 4 silicene and as a result the disappearance of Dirac fermion features. The geometric and electronic structures of other superstructures are also discussed.

Geometries in Soft Matter From Geometric Frustration, Liquid Droplets to Electrostatics in Solution

NASA Astrophysics Data System (ADS)

Yao, Zhenwei

This thesis explores geometric aspects of soft matter systems. The topics covered fall into three categories: (i) geometric frustrations, including the interplay of geometry and topological defects in two dimensional systems, and the frustration of a planar sheet attached to a curved surface; (ii) geometries of liquid droplets, including the curvature driven instabilities of toroidal liquid droplets and the self-propulsion of droplets on a spatially varying surface topography; (iii) the study of the electric double layer structure around charged spherical interfaces by a geometric method. In (i), we study the crystalline order on capillary bridges with varying Gaussian curvature. Energy requires the appearance of topological defects on the surface, which are natural spots for biological activity and chemical functionalization. We further study how liquid crystalline order deforms flexible structured vesicles. In particular we find faceted tetrahedral vesicle as the ground state, which may lead to the design of supra-molecular structures with tetrahedral symmetry and new classes of nano-carriers. Furthermore, by a simple paper model we explore the geometric frustration on a planar sheet when brought to a negative curvature surface in a designed elasto-capillary system. In (ii), motivated by the idea of realizing crystalline order on a stable toroidal droplet and a beautiful experiment on toroidal droplets, we study the Rayleigh instability and the shrinking instability of thin and fat toroidal droplets, where the toroidal geometry plays an essential role. In (iii), by a geometric mapping we construct an approximate analytic spherical solution to the nonlinear Poisson-Boltzmann equation, and identify the applicability regime of the solution. The derived geometric solution enables further analytical study of spherical electrostatic systems such as colloidal suspensions.

Effect of boundary conditions on magnetocapacitance effect in a ring-type magnetoelectric structure

NASA Astrophysics Data System (ADS)

Zhang, Juanjuan

2017-12-01

By considering the nonlinear magneto-elastic coupling relationships of magnetostrictive materials, an analytical model is proposed. The resonance frequencies can be accurately predicted by this theoretical model, and they are in good agreement with experimental data. Subsequently, the magnetocapacitance effect in a ring-type magnetoelectric (ME) structure with different boundary conditions is investigated, and it is found that various mechanical boundaries, the frequency, the magnetic field, the geometric size, and the interface bonding significantly affect the capacitance of the ME structure. Further, additional resonance frequencies can be predicted by considering appropriate imperfect interface bonding. Finally, the influence of an external force on the capacitance is studied. The result shows that an external force on the boundary changes the capacitance, but has only a weak influence on the resonance frequency.

Distributed and collaborative synthetic environments

NASA Technical Reports Server (NTRS)

Bajaj, Chandrajit L.; Bernardini, Fausto

1995-01-01

Fast graphics workstations and increased computing power, together with improved interface technologies, have created new and diverse possibilities for developing and interacting with synthetic environments. A synthetic environment system is generally characterized by input/output devices that constitute the interface between the human senses and the synthetic environment generated by the computer; and a computation system running a real-time simulation of the environment. A basic need of a synthetic environment system is that of giving the user a plausible reproduction of the visual aspect of the objects with which he is interacting. The goal of our Shastra research project is to provide a substrate of geometric data structures and algorithms which allow the distributed construction and modification of the environment, efficient querying of objects attributes, collaborative interaction with the environment, fast computation of collision detection and visibility information for efficient dynamic simulation and real-time scene display. In particular, we address the following issues: (1) A geometric framework for modeling and visualizing synthetic environments and interacting with them. We highlight the functions required for the geometric engine of a synthetic environment system. (2) A distribution and collaboration substrate that supports construction, modification, and interaction with synthetic environments on networked desktop machines.

From face to interface recognition: a differential geometric approach to distinguish DNA from RNA binding surfaces.

PubMed

Shazman, Shula; Elber, Gershon; Mandel-Gutfreund, Yael

2011-09-01

Protein nucleic acid interactions play a critical role in all steps of the gene expression pathway. Nucleic acid (NA) binding proteins interact with their partners, DNA or RNA, via distinct regions on their surface that are characterized by an ensemble of chemical, physical and geometrical properties. In this study, we introduce a novel methodology based on differential geometry, commonly used in face recognition, to characterize and predict NA binding surfaces on proteins. Applying the method on experimentally solved three-dimensional structures of proteins we successfully classify double-stranded DNA (dsDNA) from single-stranded RNA (ssRNA) binding proteins, with 83% accuracy. We show that the method is insensitive to conformational changes that occur upon binding and can be applicable for de novo protein-function prediction. Remarkably, when concentrating on the zinc finger motif, we distinguish successfully between RNA and DNA binding interfaces possessing the same binding motif even within the same protein, as demonstrated for the RNA polymerase transcription-factor, TFIIIA. In conclusion, we present a novel methodology to characterize protein surfaces, which can accurately tell apart dsDNA from an ssRNA binding interfaces. The strength of our method in recognizing fine-tuned differences on NA binding interfaces make it applicable for many other molecular recognition problems, with potential implications for drug design.

Designing and Using an Open Graphic Interface for Instruction in Geometrical Optics.

ERIC Educational Resources Information Center

Ronen, Miky; And Others

1993-01-01

Discusses conceptual difficulties in the field of geometrical optics and describes RAY, a microcomputer-based graphic interface that was designed to serve as a teaching aid and as a learning environment. The ability to combine theory and formal representations with real demonstrations and experiments is discussed. (Contains seven references.) (LRW)

IsoCleft Finder – a web-based tool for the detection and analysis of protein binding-site geometric and chemical similarities

PubMed Central

Najmanovich, Rafael

2013-01-01

IsoCleft Finder is a web-based tool for the detection of local geometric and chemical similarities between potential small-molecule binding cavities and a non-redundant dataset of ligand-bound known small-molecule binding-sites. The non-redundant dataset developed as part of this study is composed of 7339 entries representing unique Pfam/PDB-ligand (hetero group code) combinations with known levels of cognate ligand similarity. The query cavity can be uploaded by the user or detected automatically by the system using existing PDB entries as well as user-provided structures in PDB format. In all cases, the user can refine the definition of the cavity interactively via a browser-based Jmol 3D molecular visualization interface. Furthermore, users can restrict the search to a subset of the dataset using a cognate-similarity threshold. Local structural similarities are detected using the IsoCleft software and ranked according to two criteria (number of atoms in common and Tanimoto score of local structural similarity) and the associated Z-score and p-value measures of statistical significance. The results, including predicted ligands, target proteins, similarity scores, number of atoms in common, etc., are shown in a powerful interactive graphical interface. This interface permits the visualization of target ligands superimposed on the query cavity and additionally provides a table of pairwise ligand topological similarities. Similarities between top scoring ligands serve as an additional tool to judge the quality of the results obtained. We present several examples where IsoCleft Finder provides useful functional information. IsoCleft Finder results are complementary to existing approaches for the prediction of protein function from structure, rational drug design and x-ray crystallography. IsoCleft Finder can be found at: http://bcb.med.usherbrooke.ca/isocleftfinder. PMID:24555058

Modal Substructuring of Geometrically Nonlinear Finite Element Models with Interface Reduction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kuether, Robert J.; Allen, Matthew S.; Hollkamp, Joseph J.

Substructuring methods have been widely used in structural dynamics to divide large, complicated finite element models into smaller substructures. For linear systems, many methods have been developed to reduce the subcomponents down to a low order set of equations using a special set of component modes, and these are then assembled to approximate the dynamics of a large scale model. In this paper, a substructuring approach is developed for coupling geometrically nonlinear structures, where each subcomponent is drastically reduced to a low order set of nonlinear equations using a truncated set of fixedinterface and characteristic constraint modes. The method usedmore » to extract the coefficients of the nonlinear reduced order model (NLROM) is non-intrusive in that it does not require any modification to the commercial FEA code, but computes the NLROM from the results of several nonlinear static analyses. The NLROMs are then assembled to approximate the nonlinear differential equations of the global assembly. The method is demonstrated on the coupling of two geometrically nonlinear plates with simple supports at all edges. The plates are joined at a continuous interface through the rotational degrees-of-freedom (DOF), and the nonlinear normal modes (NNMs) of the assembled equations are computed to validate the models. The proposed substructuring approach reduces a 12,861 DOF nonlinear finite element model down to only 23 DOF, while still accurately reproducing the first three NNMs of the full order model.« less

Modal Substructuring of Geometrically Nonlinear Finite Element Models with Interface Reduction

DOE PAGES

Kuether, Robert J.; Allen, Matthew S.; Hollkamp, Joseph J.

2017-03-29

Substructuring methods have been widely used in structural dynamics to divide large, complicated finite element models into smaller substructures. For linear systems, many methods have been developed to reduce the subcomponents down to a low order set of equations using a special set of component modes, and these are then assembled to approximate the dynamics of a large scale model. In this paper, a substructuring approach is developed for coupling geometrically nonlinear structures, where each subcomponent is drastically reduced to a low order set of nonlinear equations using a truncated set of fixedinterface and characteristic constraint modes. The method usedmore » to extract the coefficients of the nonlinear reduced order model (NLROM) is non-intrusive in that it does not require any modification to the commercial FEA code, but computes the NLROM from the results of several nonlinear static analyses. The NLROMs are then assembled to approximate the nonlinear differential equations of the global assembly. The method is demonstrated on the coupling of two geometrically nonlinear plates with simple supports at all edges. The plates are joined at a continuous interface through the rotational degrees-of-freedom (DOF), and the nonlinear normal modes (NNMs) of the assembled equations are computed to validate the models. The proposed substructuring approach reduces a 12,861 DOF nonlinear finite element model down to only 23 DOF, while still accurately reproducing the first three NNMs of the full order model.« less

A mathematical formulation for interface-based modular product design with geometric and weight constraints

NASA Astrophysics Data System (ADS)

Jung-Woon Yoo, John

2016-06-01

Since customer preferences change rapidly, there is a need for design processes with shorter product development cycles. Modularization plays a key role in achieving mass customization, which is crucial in today's competitive global market environments. Standardized interfaces among modularized parts have facilitated computational product design. To incorporate product size and weight constraints during computational design procedures, a mixed integer programming formulation is presented in this article. Product size and weight are two of the most important design parameters, as evidenced by recent smart-phone products. This article focuses on the integration of geometric, weight and interface constraints into the proposed mathematical formulation. The formulation generates the optimal selection of components for a target product, which satisfies geometric, weight and interface constraints. The formulation is verified through a case study and experiments are performed to demonstrate the performance of the formulation.

Structural rearrangement of β-lactoglobulin at different oil-water interfaces and its effect on emulsion stability.

PubMed

Zhai, Jiali; Wooster, Tim J; Hoffmann, Søren V; Lee, Tzong-Hsien; Augustin, Mary Ann; Aguilar, Marie-Isabel

2011-08-02

Understanding the factors that control protein structure and stability at the oil-water interface continues to be a major focus to optimize the formulation of protein-stabilized emulsions. In this study, a combination of synchrotron radiation circular dichroism spectroscopy, front-face fluorescence spectroscopy, and dual polarization interferometry (DPI) was used to characterize the conformation and geometric structure of β-lactoglobulin (β-Lg) upon adsorption to two oil-water interfaces: a hexadecane-water interface and a tricaprylin-water interface. The results show that, upon adsorption to both oil-water interfaces, β-Lg went through a β-sheet to α-helix transition with a corresponding loss of its globular tertiary structure. The degree of conformational change was also a function of the oil phase polarity. The hexadecane oil induced a much higher degree of non-native α-helix compared to the tricaprylin oil. In contrast to the β-Lg conformation in solution, the non-native α-helical-rich conformation of β-Lg at the interface was resistant to further conformational change upon heating. DPI measurements suggest that β-Lg formed a thin dense layer at emulsion droplet surfaces. The effects of high temperature and the presence of salt on these β-Lg emulsions were then investigated by monitoring changes in the ζ-potential and particle size. In the absence of salt, high electrostatic repulsion meant β-Lg-stabilized emulsions were resistant to heating to 90 °C. Adding salt (120 mM NaCl) before or after heating led to emulsion flocculation due to the screening of the electrostatic repulsion between colloidal particles. This study has provided insight into the structural properties of proteins adsorbed at the oil-water interface and has implications in the formulation and production of emulsions stabilized by globular proteins.

Application of Interface Technology in Nonlinear Analysis of a Stitched/RFI Composite Wing Stub Box

NASA Technical Reports Server (NTRS)

Wang, John T.; Ransom, Jonathan B.

1997-01-01

A recently developed interface technology was successfully employed in the geometrically nonlinear analysis of a full-scale stitched/RFI composite wing box loaded in bending. The technology allows mismatched finite element models to be joined in a variationally consistent manner and reduces the modeling complexity by eliminating transition meshing. In the analysis, local finite element models of nonlinearly deformed wide bays of the wing box are refined without the need for transition meshing to the surrounding coarse mesh. The COMET-AR finite element code, which has the interface technology capability, was used to perform the analyses. The COMET-AR analysis is compared to both a NASTRAN analysis and to experimental data. The interface technology solution is shown to be in good agreement with both. The viability of interface technology for coupled global/local analysis of large scale aircraft structures is demonstrated.

Iso-geometric analysis for neutron diffusion problems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hall, S. K.; Eaton, M. D.; Williams, M. M. R.

Iso-geometric analysis can be viewed as a generalisation of the finite element method. It permits the exact representation of a wider range of geometries including conic sections. This is possible due to the use of concepts employed in computer-aided design. The underlying mathematical representations from computer-aided design are used to capture both the geometry and approximate the solution. In this paper the neutron diffusion equation is solved using iso-geometric analysis. The practical advantages are highlighted by looking at the problem of a circular fuel pin in a square moderator. For this problem the finite element method requires the geometry tomore » be approximated. This leads to errors in the shape and size of the interface between the fuel and the moderator. In contrast to this iso-geometric analysis allows the interface to be represented exactly. It is found that, due to a cancellation of errors, the finite element method converges more quickly than iso-geometric analysis for this problem. A fuel pin in a vacuum was then considered as this problem is highly sensitive to the leakage across the interface. In this case iso-geometric analysis greatly outperforms the finite element method. Due to the improvement in the representation of the geometry iso-geometric analysis can outperform traditional finite element methods. It is proposed that the use of iso-geometric analysis on neutron transport problems will allow deterministic solutions to be obtained for exact geometries. Something that is only currently possible with Monte Carlo techniques. (authors)« less

Object detection and imaging with acoustic time reversal mirrors

NASA Astrophysics Data System (ADS)

Fink, Mathias

1993-11-01

Focusing an acoustic wave on an object of unknown shape through an inhomogeneous medium of any geometrical shape is a challenge in underground detection. Optimal detection and imaging of objects needs the development of such focusing techniques. The use of a time reversal mirror (TRM) represents an original solution to this problem. It realizes in real time a focusing process matched to the object shape, to the geometries of the acoustic interfaces and to the geometries of the mirror. It is a self adaptative technique which compensates for any geometrical distortions of the mirror structure as well as for diffraction and refraction effects through the interfaces. Two real time 64 and 128 channel prototypes have been built in our laboratory and TRM experiments demonstrating the TRM performance through inhomogeneous solid and liquid media are presented. Applications to medical therapy (kidney stone detection and destruction) and to nondestructive testing of metallurgical samples of different geometries are described. Extension of this study to underground detection and imaging will be discussed.

Material Parameter Sensitivity of Predicted Injury in the Lower Leg

DTIC Science & Technology

2015-06-01

in a region of the structure that experienced the largest strains due to geometric or structural features, e.g., a sharp curve or point. The specific...Annals of Biomedical Engineering. 2012;40(12):2519–2531. 23. Iwamoto M, Omori K, Kimpara H, Nakahira Y, Tamura A, Watanabe I, Miki K, Hasegawa J...cortical layer; the void space between the inner scaled bone and the original outer bone was considered the cortical shell. Thus, a sharp interface exists

Salt bridges: geometrically specific, designable interactions.

PubMed

Donald, Jason E; Kulp, Daniel W; DeGrado, William F

2011-03-01

Salt bridges occur frequently in proteins, providing conformational specificity and contributing to molecular recognition and catalysis. We present a comprehensive analysis of these interactions in protein structures by surveying a large database of protein structures. Salt bridges between Asp or Glu and His, Arg, or Lys display extremely well-defined geometric preferences. Several previously observed preferences are confirmed, and others that were previously unrecognized are discovered. Salt bridges are explored for their preferences for different separations in sequence and in space, geometric preferences within proteins and at protein-protein interfaces, co-operativity in networked salt bridges, inclusion within metal-binding sites, preference for acidic electrons, apparent conformational side chain entropy reduction on formation, and degree of burial. Salt bridges occur far more frequently between residues at close than distant sequence separations, but, at close distances, there remain strong preferences for salt bridges at specific separations. Specific types of complex salt bridges, involving three or more members, are also discovered. As we observe a strong relationship between the propensity to form a salt bridge and the placement of salt-bridging residues in protein sequences, we discuss the role that salt bridges might play in kinetically influencing protein folding and thermodynamically stabilizing the native conformation. We also develop a quantitative method to select appropriate crystal structure resolution and B-factor cutoffs. Detailed knowledge of these geometric and sequence dependences should aid de novo design and prediction algorithms. Copyright © 2010 Wiley-Liss, Inc.

Local functional descriptors for surface comparison based binding prediction

PubMed Central

2012-01-01

Background Molecular recognition in proteins occurs due to appropriate arrangements of physical, chemical, and geometric properties of an atomic surface. Similar surface regions should create similar binding interfaces. Effective methods for comparing surface regions can be used in identifying similar regions, and to predict interactions without regard to the underlying structural scaffold that creates the surface. Results We present a new descriptor for protein functional surfaces and algorithms for using these descriptors to compare protein surface regions to identify ligand binding interfaces. Our approach uses descriptors of local regions of the surface, and assembles collections of matches to compare larger regions. Our approach uses a variety of physical, chemical, and geometric properties, adaptively weighting these properties as appropriate for different regions of the interface. Our approach builds a classifier based on a training corpus of examples of binding sites of the target ligand. The constructed classifiers can be applied to a query protein providing a probability for each position on the protein that the position is part of a binding interface. We demonstrate the effectiveness of the approach on a number of benchmarks, demonstrating performance that is comparable to the state-of-the-art, with an approach with more generality than these prior methods. Conclusions Local functional descriptors offer a new method for protein surface comparison that is sufficiently flexible to serve in a variety of applications. PMID:23176080

From face to interface recognition: a differential geometric approach to distinguish DNA from RNA binding surfaces

PubMed Central

Shazman, Shula; Elber, Gershon; Mandel-Gutfreund, Yael

2011-01-01

Protein nucleic acid interactions play a critical role in all steps of the gene expression pathway. Nucleic acid (NA) binding proteins interact with their partners, DNA or RNA, via distinct regions on their surface that are characterized by an ensemble of chemical, physical and geometrical properties. In this study, we introduce a novel methodology based on differential geometry, commonly used in face recognition, to characterize and predict NA binding surfaces on proteins. Applying the method on experimentally solved three-dimensional structures of proteins we successfully classify double-stranded DNA (dsDNA) from single-stranded RNA (ssRNA) binding proteins, with 83% accuracy. We show that the method is insensitive to conformational changes that occur upon binding and can be applicable for de novo protein-function prediction. Remarkably, when concentrating on the zinc finger motif, we distinguish successfully between RNA and DNA binding interfaces possessing the same binding motif even within the same protein, as demonstrated for the RNA polymerase transcription-factor, TFIIIA. In conclusion, we present a novel methodology to characterize protein surfaces, which can accurately tell apart dsDNA from an ssRNA binding interfaces. The strength of our method in recognizing fine-tuned differences on NA binding interfaces make it applicable for many other molecular recognition problems, with potential implications for drug design. PMID:21693557

NEXUS/NASCAD- NASA ENGINEERING EXTENDIBLE UNIFIED SOFTWARE SYSTEM WITH NASA COMPUTER AIDED DESIGN

NASA Technical Reports Server (NTRS)

Purves, L. R.

1994-01-01

NEXUS, the NASA Engineering Extendible Unified Software system, is a research set of computer programs designed to support the full sequence of activities encountered in NASA engineering projects. This sequence spans preliminary design, design analysis, detailed design, manufacturing, assembly, and testing. NEXUS primarily addresses the process of prototype engineering, the task of getting a single or small number of copies of a product to work. Prototype engineering is a critical element of large scale industrial production. The time and cost needed to introduce a new product are heavily dependent on two factors: 1) how efficiently required product prototypes can be developed, and 2) how efficiently required production facilities, also a prototype engineering development, can be completed. NEXUS extendibility and unification are achieved by organizing the system as an arbitrarily large set of computer programs accessed in a common manner through a standard user interface. The NEXUS interface is a multipurpose interactive graphics interface called NASCAD (NASA Computer Aided Design). NASCAD can be used to build and display two and three-dimensional geometries, to annotate models with dimension lines, text strings, etc., and to store and retrieve design related information such as names, masses, and power requirements of components used in the design. From the user's standpoint, NASCAD allows the construction, viewing, modification, and other processing of data structures that represent the design. Four basic types of data structures are supported by NASCAD: 1) three-dimensional geometric models of the object being designed, 2) alphanumeric arrays to hold data ranging from numeric scalars to multidimensional arrays of numbers or characters, 3) tabular data sets that provide a relational data base capability, and 4) procedure definitions to combine groups of system commands or other user procedures to create more powerful functions. NASCAD has extensive abilities to handle IGES format data, including proposed solid geometry formats. This facilitates interfacing with other CAD systems. NEXUS/NASCAD supports the activities encountered in various engineering projects as follows: 1) Preliminary Design - Geometric models can be built from points, lines, arcs, splines, polygons, drive surfaces, ruled surfaces, and bicubic spline surfaces. Geometric models can be displayed in any view (including hidden line and hidden surface removal) to check design features, 2) Design Analysis - Geometric models and related data structures can be used to build a NASTRAN data deck. Calculated stress data can be added to model data structures and displayed as color variations on the geometric model, 3) Detailed Design - This phase consists of dimensioning and annotating the geometric model and generating manufacturing and assembly drawings, 4) Manufacturing - NASCAD developed geometric model and related data structures can be used to build input for the APT program which generates a cutter location (CL) file describing required tool motions, 5) Assembly - Generation of a robot plan for putting together or taking apart (repair) of a mechanical assembly based on an IGES solid geometry description, and 6) Testing - Correlation of test data can be made with predictions made during the design analysis phase. NEXUS/NASCAD is available by license for a period of ten (10) years to approved licensees. The licensed program product includes the source, executable code, command streams, and one set of documentation. Additional documentation may be purchased separately at any time. The NASTRAN and APT programs are distributed separately from the NEXUS/NASCAD system (contact COSMIC for details). The NEXUS/NASCAD system is written in FORTRAN 77 and PROLOG, with command streams in DEC Control Language (DCL), for interactive execution under VMS on a DEC VAX series computer. All of the PROLOG code deals with the robot strategy planner feature. A minimum recommended configuration is a DEC VAX with 1 megabyte of real memory, 100 megabytes of disk storage, and a floating point accelerator. For interactive graphics, NEXUS/NASCAD currently supports Tektronix 4114, 4016, 4115, & 4095 terminal, Lexidata Solidview terminals, and Ramtek 9400 terminals. Most features are supported on the VT 125, and the non-graphics features are available from any text terminal. The NEXUS/NASCAD system was first released in 1984 and was last updated in 1986.

Artefacts in geometric phase analysis of compound materials.

PubMed

Peters, Jonathan J P; Beanland, Richard; Alexe, Marin; Cockburn, John W; Revin, Dmitry G; Zhang, Shiyong Y; Sanchez, Ana M

2015-10-01

The geometric phase analysis (GPA) algorithm is known as a robust and straightforward technique that can be used to measure lattice strains in high resolution transmission electron microscope (TEM) images. It is also attractive for analysis of aberration-corrected scanning TEM (ac-STEM) images that resolve every atom column, since it uses Fourier transforms and does not require real-space peak detection and assignment to appropriate sublattices. Here it is demonstrated that, in ac-STEM images of compound materials with compositionally distinct atom columns, an additional geometric phase is present in the Fourier transform. If the structure changes from one area to another in the image (e.g. across an interface), the change in this additional phase will appear as a strain in conventional GPA, even if there is no lattice strain. Strategies to avoid this pitfall are outlined. Copyright © 2015 Elsevier B.V. All rights reserved.

Treatment of charge singularities in implicit solvent models.

PubMed

Geng, Weihua; Yu, Sining; Wei, Guowei

2007-09-21

This paper presents a novel method for solving the Poisson-Boltzmann (PB) equation based on a rigorous treatment of geometric singularities of the dielectric interface and a Green's function formulation of charge singularities. Geometric singularities, such as cusps and self-intersecting surfaces, in the dielectric interfaces are bottleneck in developing highly accurate PB solvers. Based on an advanced mathematical technique, the matched interface and boundary (MIB) method, we have recently developed a PB solver by rigorously enforcing the flux continuity conditions at the solvent-molecule interface where geometric singularities may occur. The resulting PB solver, denoted as MIBPB-II, is able to deliver second order accuracy for the molecular surfaces of proteins. However, when the mesh size approaches half of the van der Waals radius, the MIBPB-II cannot maintain its accuracy because the grid points that carry the interface information overlap with those that carry distributed singular charges. In the present Green's function formalism, the charge singularities are transformed into interface flux jump conditions, which are treated on an equal footing as the geometric singularities in our MIB framework. The resulting method, denoted as MIBPB-III, is able to provide highly accurate electrostatic potentials at a mesh as coarse as 1.2 A for proteins. Consequently, at a given level of accuracy, the MIBPB-III is about three times faster than the APBS, a recent multigrid PB solver. The MIBPB-III has been extensively validated by using analytically solvable problems, molecular surfaces of polyatomic systems, and 24 proteins. It provides reliable benchmark numerical solutions for the PB equation.

Treatment of charge singularities in implicit solvent models

NASA Astrophysics Data System (ADS)

Geng, Weihua; Yu, Sining; Wei, Guowei

2007-09-01

This paper presents a novel method for solving the Poisson-Boltzmann (PB) equation based on a rigorous treatment of geometric singularities of the dielectric interface and a Green's function formulation of charge singularities. Geometric singularities, such as cusps and self-intersecting surfaces, in the dielectric interfaces are bottleneck in developing highly accurate PB solvers. Based on an advanced mathematical technique, the matched interface and boundary (MIB) method, we have recently developed a PB solver by rigorously enforcing the flux continuity conditions at the solvent-molecule interface where geometric singularities may occur. The resulting PB solver, denoted as MIBPB-II, is able to deliver second order accuracy for the molecular surfaces of proteins. However, when the mesh size approaches half of the van der Waals radius, the MIBPB-II cannot maintain its accuracy because the grid points that carry the interface information overlap with those that carry distributed singular charges. In the present Green's function formalism, the charge singularities are transformed into interface flux jump conditions, which are treated on an equal footing as the geometric singularities in our MIB framework. The resulting method, denoted as MIBPB-III, is able to provide highly accurate electrostatic potentials at a mesh as coarse as 1.2Å for proteins. Consequently, at a given level of accuracy, the MIBPB-III is about three times faster than the APBS, a recent multigrid PB solver. The MIBPB-III has been extensively validated by using analytically solvable problems, molecular surfaces of polyatomic systems, and 24 proteins. It provides reliable benchmark numerical solutions for the PB equation.

Surface-structured bacterial cellulose with guided assembly-based biolithography (GAB).

PubMed

Bottan, Simone; Robotti, Francesco; Jayathissa, Prageeth; Hegglin, Alicia; Bahamonde, Nicolas; Heredia-Guerrero, José A; Bayer, Ilker S; Scarpellini, Alice; Merker, Hannes; Lindenblatt, Nicole; Poulikakos, Dimos; Ferrari, Aldo

2015-01-27

A powerful replica molding methodology to transfer on-demand functional topographies to the surface of bacterial cellulose nanofiber textures is presented. With this method, termed guided assembly-based biolithography (GAB), a surface-structured polydimethylsiloxane (PDMS) mold is introduced at the gas-liquid interface of an Acetobacter xylinum culture. Upon bacterial fermentation, the generated bacterial cellulose nanofibers are assembled in a three-dimensional network reproducing the geometric shape imposed by the mold. Additionally, GAB yields directional alignment of individual nanofibers and memory of the transferred geometrical features upon dehydration and rehydration of the substrates. Scanning electron and atomic force microscopy are used to establish the good fidelity of this facile and affordable method. Interaction of surface-structured bacterial cellulose substrates with human fibroblasts and keratinocytes illustrates the efficient control of cellular activities which are fundamental in skin wound healing and tissue regeneration. The deployment of surface-structured bacterial cellulose substrates in model animals as skin wound dressing or body implant further proves the high durability and low inflammatory response to the material over a period of 21 days, demonstrating beneficial effects of surface structure on skin regeneration.

Calculation of skin-stiffener interface stresses in stiffened composite panels

NASA Technical Reports Server (NTRS)

Cohen, David; Hyer, Michael W.

1987-01-01

A method for computing the skin-stiffener interface stresses in stiffened composite panels is developed. Both geometrically linear and nonlinear analyses are considered. Particular attention is given to the flange termination region where stresses are expected to exhibit unbounded characteristics. The method is based on a finite-element analysis and an elasticity solution. The finite-element analysis is standard, while the elasticity solution is based on an eigenvalue expansion of the stress functions. The eigenvalue expansion is assumed to be valid in the local flange termination region and is coupled with the finite-element analysis using collocation of stresses on the local region boundaries. Accuracy and convergence of the local elasticity solution are assessed using a geometrically linear analysis. Using this analysis procedure, the influence of geometric nonlinearities and stiffener parameters on the skin-stiffener interface stresses is evaluated.

Numerical modeling of the acoustic wave propagation across a homogenized rigid microstructure in the time domain

NASA Astrophysics Data System (ADS)

Lombard, Bruno; Maurel, Agnès; Marigo, Jean-Jacques

2017-04-01

Homogenization of a thin micro-structure yields effective jump conditions that incorporate the geometrical features of the scatterers. These jump conditions apply across a thin but nonzero thickness interface whose interior is disregarded. This paper aims (i) to propose a numerical method able to handle the jump conditions in order to simulate the homogenized problem in the time domain, (ii) to inspect the validity of the homogenized problem when compared to the real one. For this purpose, we adapt the Explicit Simplified Interface Method originally developed for standard jump conditions across a zero-thickness interface. Doing so allows us to handle arbitrary-shaped interfaces on a Cartesian grid with the same efficiency and accuracy of the numerical scheme than those obtained in a homogeneous medium. Numerical experiments are performed to test the properties of the numerical method and to inspect the validity of the homogenization problem.

Instabilities of Shallow Dynamic Thermocapillary Liquid Layers

NASA Technical Reports Server (NTRS)

Schwabe, D.; Moeller, U.; Schneider, J.; Scharmann, A.

1992-01-01

In the experiments reported here, correlation measurements with three fixed thermocouples and direct optical observations of the dynamically deformed liquid-gas interface were used to study the spatiotemporal structure of stable and unstable thermocapillary flows. The frequency, wavelength, phase speed, angle of propagation, and stability limits are reported for two geometrically different configurations of thermocapillary flow in side-heated thin liquid layers. A theoretical interpretation of the results is presented.

Refraction at a curved dielectric interface - Geometrical optics solution

NASA Technical Reports Server (NTRS)

Lee, S.-W.; Sheshadri, M. S.; Mittra, R.; Jamnejad, V.

1982-01-01

The transmission of a spherical or plane wave through an arbitrarily curved dielectric interface is solved by the geometrical optics theory. The transmitted field is proportional to the product of the conventional Fresnel's transmission coefficient and a divergence factor (DF), which describes the cross-sectional variation (convergence or divergence) of a ray pencil as the latter propagates in the transmitted region. The factor DF depends on the incident wavefront, the curvatures of the interface, and the relative indices of the two media. Explicit matrix formulas for calculating DF are given, and its physical significance is illustrated via examples.

Structural Secrets of Multiferroic Interfaces

NASA Astrophysics Data System (ADS)

Meyerheim, H. L.; Klimenta, F.; Ernst, A.; Mohseni, K.; Ostanin, S.; Fechner, M.; Parihar, S.; Maznichenko, I. V.; Mertig, I.; Kirschner, J.

2011-02-01

We present an experimental and theoretical study of the geometric structure of ultrathin BaTiO3 films grown on Fe(001). Surface x-ray diffraction reveals that the films are terminated by a BaO layer, while the TiO2 layer is next to the top Fe layer. Cations in termination layers have incomplete oxygen shells inducing strong vertical relaxations. Onset of polarization is observed at a minimum thickness of two unit cells. Our findings are supported by first-principles calculations providing a quantitative insight into the multiferroic properties on the atomic scale.

Using Symmetry to Design Self-Assembling Protein Cages and Nanomaterials on the Mid-Nanometer Scale

NASA Astrophysics Data System (ADS)

Yeates, Todd

Self-assembling molecular structures having diverse cellular functions are widespread in nature. Some of the largest and most sophisticated types are built from many copies of the same or similar protein molecules arranged following principles of symmetry. A long-standing engineering goal has been to design novel protein molecules to self-assemble into geometrically specific structures similar to the extraordinary structures that have evolved in Nature. Practical routes to this goal have been developed by using ideas in symmetry to articulate the minimum design requirements for achieving various types of symmetric architectures, including cages, extended two-dimensional layers, and three-dimensional crystalline materials. The key requirement is that two distinct self-associating interfaces, each conferring one element of rotational symmetry, have to be engineered into the protein molecule (or molecules), following particular geometric specifications. The main principle is that combining two separate symmetry elements into a single molecular entity produces a molecule that necessarily assembles into an architecture dictated by a symmetry group that is the product of the two simpler contributing symmetries. Recent experiments have demonstrated success using a variety of symmetry-based strategies. Strategic variations are emerging that differ from each other with respect to biophysical features such as flexibility vs rigidity in the assembled structures, and with respect to design aspects such as whether the protein interfaces are inherited from natural oligomeric proteins or are designed de novo by advanced computational methods. The success of these strategies has been proven by determining crystal structures of several giant, self-assembling protein cages and clusters (10-25 nm in diameter), created by design. The ability to create sophisticated supramolecular structures from designed protein subunits opens the way to broad applications in synthetic biology and nanotechnology.

Integrating Virtual Worlds with Tangible User Interfaces for Teaching Mathematics: A Pilot Study.

PubMed

Guerrero, Graciela; Ayala, Andrés; Mateu, Juan; Casades, Laura; Alamán, Xavier

2016-10-25

This article presents a pilot study of the use of two new tangible interfaces and virtual worlds for teaching geometry in a secondary school. The first tangible device allows the user to control a virtual object in six degrees of freedom. The second tangible device is used to modify virtual objects, changing attributes such as position, size, rotation and color. A pilot study on using these devices was carried out at the "Florida Secundaria" high school. A virtual world was built where students used the tangible interfaces to manipulate geometrical figures in order to learn different geometrical concepts. The pilot experiment results suggest that the use of tangible interfaces and virtual worlds allowed a more meaningful learning (concepts learnt were more durable).

Unveiling the Semicoherent Interface with Definite Orientation Relationships between Reinforcements and Matrix in Novel Al3BC/Al Composites.

PubMed

Zhao, Yongfeng; Qian, Zhao; Ma, Xia; Chen, Houwen; Gao, Tong; Wu, Yuying; Liu, Xiangfa

2016-10-05

High-strength lightweight Al-based composites are promising materials for a wide range of applications. To provide high performance, a strong bonding interface for effective load transfer from the matrix to the reinforcement is essential. In this work, the novel Al 3 BC reinforced Al composites have been in situ fabricated through a liquid-solid reaction method and the bonding interface between Al 3 BC and Al matrix has been unveiled. The HRTEM characterizations on the Al 3 BC/Al interface verify it to be a semicoherent bonding structure with definite orientation relationships: (0001) Al 3 BC //(11̅1) Al ;[112̅0] Al 3 BC //[011] Al . Periodic arrays of geometrical misfit dislocations are also observed along the interface at each (0001) Al 3 BC plane or every five (11̅1) Al planes. This kind of interface between the reinforcement and the matrix is strong enough for effective load transfer, which would lead to the evidently improved strength and stiffness of the introduced new Al 3 BC/Al composites.

LBMD : a layer-based mesh data structure tailored for generic API infrastructures.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ebeida, Mohamed S.; Knupp, Patrick Michael

2010-11-01

A new mesh data structure is introduced for the purpose of mesh processing in Application Programming Interface (API) infrastructures. This data structure utilizes a reduced mesh representation to increase its ability to handle significantly larger meshes compared to full mesh representation. In spite of the reduced representation, each mesh entity (vertex, edge, face, and region) is represented using a unique handle, with no extra storage cost, which is a crucial requirement in most API libraries. The concept of mesh layers makes the data structure more flexible for mesh generation and mesh modification operations. This flexibility can have a favorable impactmore » in solver based queries of finite volume and multigrid methods. The capabilities of LBMD make it even more attractive for parallel implementations using Message Passing Interface (MPI) or Graphics Processing Units (GPUs). The data structure is associated with a new classification method to relate mesh entities to their corresponding geometrical entities. The classification technique stores the related information at the node level without introducing any ambiguities. Several examples are presented to illustrate the strength of this new data structure.« less

Algorithm for repairing the damaged images of grain structures obtained from the cellular automata and measurement of grain size

NASA Astrophysics Data System (ADS)

Ramírez-López, A.; Romero-Romo, M. A.; Muñoz-Negron, D.; López-Ramírez, S.; Escarela-Pérez, R.; Duran-Valencia, C.

2012-10-01

Computational models are developed to create grain structures using mathematical algorithms based on the chaos theory such as cellular automaton, geometrical models, fractals, and stochastic methods. Because of the chaotic nature of grain structures, some of the most popular routines are based on the Monte Carlo method, statistical distributions, and random walk methods, which can be easily programmed and included in nested loops. Nevertheless, grain structures are not well defined as the results of computational errors and numerical inconsistencies on mathematical methods. Due to the finite definition of numbers or the numerical restrictions during the simulation of solidification, damaged images appear on the screen. These images must be repaired to obtain a good measurement of grain geometrical properties. Some mathematical algorithms were developed to repair, measure, and characterize grain structures obtained from cellular automata in the present work. An appropriate measurement of grain size and the corrected identification of interfaces and length are very important topics in materials science because they are the representation and validation of mathematical models with real samples. As a result, the developed algorithms are tested and proved to be appropriate and efficient to eliminate the errors and characterize the grain structures.

Treatment of geometric singularities in implicit solvent models

NASA Astrophysics Data System (ADS)

Yu, Sining; Geng, Weihua; Wei, G. W.

2007-06-01

Geometric singularities, such as cusps and self-intersecting surfaces, are major obstacles to the accuracy, convergence, and stability of the numerical solution of the Poisson-Boltzmann (PB) equation. In earlier work, an interface technique based PB solver was developed using the matched interface and boundary (MIB) method, which explicitly enforces the flux jump condition at the solvent-solute interfaces and leads to highly accurate biomolecular electrostatics in continuum electric environments. However, such a PB solver, denoted as MIBPB-I, cannot maintain the designed second order convergence whenever there are geometric singularities, such as cusps and self-intersecting surfaces. Moreover, the matrix of the MIBPB-I is not optimally symmetrical, resulting in the convergence difficulty. The present work presents a new interface method based PB solver, denoted as MIBPB-II, to address the aforementioned problems. The present MIBPB-II solver is systematical and robust in treating geometric singularities and delivers second order convergence for arbitrarily complex molecular surfaces of proteins. A new procedure is introduced to make the MIBPB-II matrix optimally symmetrical and diagonally dominant. The MIBPB-II solver is extensively validated by the molecular surfaces of few-atom systems and a set of 24 proteins. Converged electrostatic potentials and solvation free energies are obtained at a coarse grid spacing of 0.5Å and are considerably more accurate than those obtained by the PBEQ and the APBS at finer grid spacings.

Off-line programming motion and process commands for robotic welding of Space Shuttle main engines

NASA Technical Reports Server (NTRS)

Ruokangas, C. C.; Guthmiller, W. A.; Pierson, B. L.; Sliwinski, K. E.; Lee, J. M. F.

1987-01-01

The off-line-programming software and hardware being developed for robotic welding of the Space Shuttle main engine are described and illustrated with diagrams, drawings, graphs, and photographs. The menu-driven workstation-based interactive programming system is designed to permit generation of both motion and process commands for the robotic workcell by weld engineers (with only limited knowledge of programming or CAD systems) on the production floor. Consideration is given to the user interface, geometric-sources interfaces, overall menu structure, weld-parameter data base, and displays of run time and archived data. Ongoing efforts to address limitations related to automatic-downhand-configuration coordinated motion, a lack of source codes for the motion-control software, CAD data incompatibility, interfacing with the robotic workcell, and definition of the welding data base are discussed.

Protein interface classification by evolutionary analysis

PubMed Central

2012-01-01

Background Distinguishing biologically relevant interfaces from lattice contacts in protein crystals is a fundamental problem in structural biology. Despite efforts towards the computational prediction of interface character, many issues are still unresolved. Results We present here a protein-protein interface classifier that relies on evolutionary data to detect the biological character of interfaces. The classifier uses a simple geometric measure, number of core residues, and two evolutionary indicators based on the sequence entropy of homolog sequences. Both aim at detecting differential selection pressure between interface core and rim or rest of surface. The core residues, defined as fully buried residues (>95% burial), appear to be fundamental determinants of biological interfaces: their number is in itself a powerful discriminator of interface character and together with the evolutionary measures it is able to clearly distinguish evolved biological contacts from crystal ones. We demonstrate that this definition of core residues leads to distinctively better results than earlier definitions from the literature. The stringent selection and quality filtering of structural and sequence data was key to the success of the method. Most importantly we demonstrate that a more conservative selection of homolog sequences - with relatively high sequence identities to the query - is able to produce a clearer signal than previous attempts. Conclusions An evolutionary approach like the one presented here is key to the advancement of the field, which so far was missing an effective method exploiting the evolutionary character of protein interfaces. Its coverage and performance will only improve over time thanks to the incessant growth of sequence databases. Currently our method reaches an accuracy of 89% in classifying interfaces of the Ponstingl 2003 datasets and it lends itself to a variety of useful applications in structural biology and bioinformatics. We made the corresponding software implementation available to the community as an easy-to-use graphical web interface at http://www.eppic-web.org. PMID:23259833

Removal of the Magnetic Dead Layer by Geometric Design

DOE PAGES

Guo, Er-jia; Roldan, Manuel; Charlton, Timothy R.; ...

2018-05-28

The proximity effect is used to engineer interface effects such as magnetoelectric coupling, exchange bias, and emergent interfacial magnetism. However, the presence of a magnetic “dead layer” adversely affects the functionality of a heterostructure. Here in this paper, it is shown that by utilizing (111) polar planes, the magnetization of a manganite ultrathin layer can be maintained throughout its thickness. Combining structural characterization, magnetometry measurements, and magnetization depth profiling with polarized neutron reflectometry, it is found that the magnetic dead layer is absent in the (111)-oriented manganite layers, however, it occurs in the films with other orientations. Quantitative analysis ofmore » local structural and elemental spatial evolutions using scanning transmission electron microscopy and electron energy loss spectroscopy reveals that atomically sharp interfaces with minimal chemical intermixing in the (111)-oriented superlattices. The polar discontinuity across the (111) interfaces inducing charge redistribution within the SrTiO 3 layers is suggested, which promotes ferromagnetism throughout the (111)-oriented ultrathin manganite layers. The approach of eliminating problematic magnetic dead layers by changing the crystallographic orientation suggests a conceptually useful recipe to engineer the intriguing physical properties of oxide interfaces, especially in low dimensionality.« less

Removal of the Magnetic Dead Layer by Geometric Design

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guo, Er-jia; Roldan, Manuel; Charlton, Timothy R.

The proximity effect is used to engineer interface effects such as magnetoelectric coupling, exchange bias, and emergent interfacial magnetism. However, the presence of a magnetic “dead layer” adversely affects the functionality of a heterostructure. Here in this paper, it is shown that by utilizing (111) polar planes, the magnetization of a manganite ultrathin layer can be maintained throughout its thickness. Combining structural characterization, magnetometry measurements, and magnetization depth profiling with polarized neutron reflectometry, it is found that the magnetic dead layer is absent in the (111)-oriented manganite layers, however, it occurs in the films with other orientations. Quantitative analysis ofmore » local structural and elemental spatial evolutions using scanning transmission electron microscopy and electron energy loss spectroscopy reveals that atomically sharp interfaces with minimal chemical intermixing in the (111)-oriented superlattices. The polar discontinuity across the (111) interfaces inducing charge redistribution within the SrTiO 3 layers is suggested, which promotes ferromagnetism throughout the (111)-oriented ultrathin manganite layers. The approach of eliminating problematic magnetic dead layers by changing the crystallographic orientation suggests a conceptually useful recipe to engineer the intriguing physical properties of oxide interfaces, especially in low dimensionality.« less

Integrating Virtual Worlds with Tangible User Interfaces for Teaching Mathematics: A Pilot Study

PubMed Central

Guerrero, Graciela; Ayala, Andrés; Mateu, Juan; Casades, Laura; Alamán, Xavier

2016-01-01

This article presents a pilot study of the use of two new tangible interfaces and virtual worlds for teaching geometry in a secondary school. The first tangible device allows the user to control a virtual object in six degrees of freedom. The second tangible device is used to modify virtual objects, changing attributes such as position, size, rotation and color. A pilot study on using these devices was carried out at the “Florida Secundaria” high school. A virtual world was built where students used the tangible interfaces to manipulate geometrical figures in order to learn different geometrical concepts. The pilot experiment results suggest that the use of tangible interfaces and virtual worlds allowed a more meaningful learning (concepts learnt were more durable). PMID:27792132

Interface-engineered oxygen octahedral coupling in manganite heterostructures

NASA Astrophysics Data System (ADS)

Huijben, M.; Koster, G.; Liao, Z. L.; Rijnders, G.

2017-12-01

Control of the oxygen octahedral coupling (OOC) provides a large degree of freedom to manipulate physical phenomena in complex oxide heterostructures. Recently, local tuning of the tilt angle has been found to control the magnetic anisotropy in ultrathin films of manganites and ruthenates, while symmetry control can manipulate the metal insulator transition in nickelate thin films. The required connectivity of the octahedra across the heterostructure interface enforces a geometric constraint to the 3-dimensional octahedral network in epitaxial films. Such geometric constraint will either change the tilt angle to retain the connectivity of the corner shared oxygen octahedral network or guide the formation of a specific symmetry throughout the epitaxial film. Here, we will discuss the control of OOC in manganite heterostructures by interface-engineering. OOC driven magnetic and transport anisotropies have been realized in LSMO/NGO heterostructures. Competition between the interfacial OOC and the strain further away from the interface leads to a thickness driven sharp transition of the anisotropic properties. Furthermore, octahedral relaxation leading to a change of p-d hybridization driven by interfacial OOC appears to be the strongest factor in thickness related variations of magnetic and transport properties in epitaxial LSMO films on NGO substrates. The results unequivocally link the atomic structure near the interfaces to the macroscopic properties. The strong correlation between a controllable oxygen network and the functionalities will have significant impact on both fundamental research and technological application of correlated perovskite heterostructures. By controlling the interfacial OOC, it is possible to pattern in 3 dimensions the magnetization to achieve non-collinear magnetization in both in-plane and out of plane directions, thus making the heterostructures promising for application in orthogonal spin transfer devices, spin oscillators, and low field sensors.

Protein-RNA interface residue prediction using machine learning: an assessment of the state of the art.

PubMed

Walia, Rasna R; Caragea, Cornelia; Lewis, Benjamin A; Towfic, Fadi; Terribilini, Michael; El-Manzalawy, Yasser; Dobbs, Drena; Honavar, Vasant

2012-05-10

RNA molecules play diverse functional and structural roles in cells. They function as messengers for transferring genetic information from DNA to proteins, as the primary genetic material in many viruses, as catalysts (ribozymes) important for protein synthesis and RNA processing, and as essential and ubiquitous regulators of gene expression in living organisms. Many of these functions depend on precisely orchestrated interactions between RNA molecules and specific proteins in cells. Understanding the molecular mechanisms by which proteins recognize and bind RNA is essential for comprehending the functional implications of these interactions, but the recognition 'code' that mediates interactions between proteins and RNA is not yet understood. Success in deciphering this code would dramatically impact the development of new therapeutic strategies for intervening in devastating diseases such as AIDS and cancer. Because of the high cost of experimental determination of protein-RNA interfaces, there is an increasing reliance on statistical machine learning methods for training predictors of RNA-binding residues in proteins. However, because of differences in the choice of datasets, performance measures, and data representations used, it has been difficult to obtain an accurate assessment of the current state of the art in protein-RNA interface prediction. We provide a review of published approaches for predicting RNA-binding residues in proteins and a systematic comparison and critical assessment of protein-RNA interface residue predictors trained using these approaches on three carefully curated non-redundant datasets. We directly compare two widely used machine learning algorithms (Naïve Bayes (NB) and Support Vector Machine (SVM)) using three different data representations in which features are encoded using either sequence- or structure-based windows. Our results show that (i) Sequence-based classifiers that use a position-specific scoring matrix (PSSM)-based representation (PSSMSeq) outperform those that use an amino acid identity based representation (IDSeq) or a smoothed PSSM (SmoPSSMSeq); (ii) Structure-based classifiers that use smoothed PSSM representation (SmoPSSMStr) outperform those that use PSSM (PSSMStr) as well as sequence identity based representation (IDStr). PSSMSeq classifiers, when tested on an independent test set of 44 proteins, achieve performance that is comparable to that of three state-of-the-art structure-based predictors (including those that exploit geometric features) in terms of Matthews Correlation Coefficient (MCC), although the structure-based methods achieve substantially higher Specificity (albeit at the expense of Sensitivity) compared to sequence-based methods. We also find that the expected performance of the classifiers on a residue level can be markedly different from that on a protein level. Our experiments show that the classifiers trained on three different non-redundant protein-RNA interface datasets achieve comparable cross-validation performance. However, we find that the results are significantly affected by differences in the distance threshold used to define interface residues. Our results demonstrate that protein-RNA interface residue predictors that use a PSSM-based encoding of sequence windows outperform classifiers that use other encodings of sequence windows. While structure-based methods that exploit geometric features can yield significant increases in the Specificity of protein-RNA interface residue predictions, such increases are offset by decreases in Sensitivity. These results underscore the importance of comparing alternative methods using rigorous statistical procedures, multiple performance measures, and datasets that are constructed based on several alternative definitions of interface residues and redundancy cutoffs as well as including evaluations on independent test sets into the comparisons.

Structural secrets of multiferroic interfaces.

PubMed

Meyerheim, H L; Klimenta, F; Ernst, A; Mohseni, K; Ostanin, S; Fechner, M; Parihar, S; Maznichenko, I V; Mertig, I; Kirschner, J

2011-02-25

We present an experimental and theoretical study of the geometric structure of ultrathin BaTiO(3) films grown on Fe(001). Surface x-ray diffraction reveals that the films are terminated by a BaO layer, while the TiO(2) layer is next to the top Fe layer. Cations in termination layers have incomplete oxygen shells inducing strong vertical relaxations. Onset of polarization is observed at a minimum thickness of two unit cells. Our findings are supported by first-principles calculations providing a quantitative insight into the multiferroic properties on the atomic scale. © 2011 American Physical Society

Quantitative diagnostics of multilayered composite structures with ultrasonic guided waves

NASA Astrophysics Data System (ADS)

Bunget, Gheorghe; Friedersdorf, Fritz; Na, Jeong K.

2015-03-01

The main objective of the current work is to develop a practical nondestructive inspection methodology for a highly sound absorbing composite structural system consisting of polymeric and metallic materials. Due to constraints in geometrical shapes and thicknesses of the composite system used in this work, ultrasonic guided wave approach has been chosen. Since the polymer coatings have high damping properties, less energy is dissipated into the adjacent media in the presence of interface delaminations. Experimental measurements performed on a targeted composite system, whether it has an aluminum, carbon-fiber-composite, or steel outer casing, show promising results.

3dRPC: a web server for 3D RNA-protein structure prediction.

PubMed

Huang, Yangyu; Li, Haotian; Xiao, Yi

2018-04-01

RNA-protein interactions occur in many biological processes. To understand the mechanism of these interactions one needs to know three-dimensional (3D) structures of RNA-protein complexes. 3dRPC is an algorithm for prediction of 3D RNA-protein complex structures and consists of a docking algorithm RPDOCK and a scoring function 3dRPC-Score. RPDOCK is used to sample possible complex conformations of an RNA and a protein by calculating the geometric and electrostatic complementarities and stacking interactions at the RNA-protein interface according to the features of atom packing of the interface. 3dRPC-Score is a knowledge-based potential that uses the conformations of nucleotide-amino-acid pairs as statistical variables and that is used to choose the near-native complex-conformations obtained from the docking method above. Recently, we built a web server for 3dRPC. The users can easily use 3dRPC without installing it locally. RNA and protein structures in PDB (Protein Data Bank) format are the only needed input files. It can also incorporate the information of interface residues or residue-pairs obtained from experiments or theoretical predictions to improve the prediction. The address of 3dRPC web server is http://biophy.hust.edu.cn/3dRPC. yxiao@hust.edu.cn.

Realising damage-tolerant nacre-inspired CFRP

NASA Astrophysics Data System (ADS)

Narducci, F.; Lee, K.-Y.; Pinho, S. T.

2018-07-01

In this work, a nacre-inspired Carbon Fibre Reinforced Polymer (CFRP) composite is designed, synthesised and tested. Analytical and numerical models are used to design a tiled micro-structure, mimicking the staggered arrangement of ceramic platelets in nacre and exploiting geometrical interlocks for crack deflection and damage diffusion. The designed pattern of tiles is then laser-engraved in the laminate plies. In order to increase the damage-spreading capability of the material, a thin layer of poly(lactic acid) (PLA) is film-cast on the interlaminar region, both as a continuous film and as a pattern of fractal-shaped patches. Three-point bending tests show how the nacre-like micro-structure succeeds in deflecting cracks, with damage diffusion being significantly improved by the addition of PLA at the interface between tiles. It is observed that a texture of discontinuous fractal-shaped PLA patches can increase damage diffusion, by promoting the unlocking of tiles whilst preserving the interface strength.

A PDB-wide, evolution-based assessment of protein-protein interfaces.

PubMed

Baskaran, Kumaran; Duarte, Jose M; Biyani, Nikhil; Bliven, Spencer; Capitani, Guido

2014-10-18

Thanks to the growth in sequence and structure databases, more than 50 million sequences are now available in UniProt and 100,000 structures in the PDB. Rich information about protein-protein interfaces can be obtained by a comprehensive study of protein contacts in the PDB, their sequence conservation and geometric features. An automated computational pipeline was developed to run our Evolutionary Protein-Protein Interface Classifier (EPPIC) software on the entire PDB and store the results in a relational database, currently containing > 800,000 interfaces. This allows the analysis of interface data on a PDB-wide scale. Two large benchmark datasets of biological interfaces and crystal contacts, each containing about 3000 entries, were automatically generated based on criteria thought to be strong indicators of interface type. The BioMany set of biological interfaces includes NMR dimers solved as crystal structures and interfaces that are preserved across diverse crystal forms, as catalogued by the Protein Common Interface Database (ProtCID) from Xu and Dunbrack. The second dataset, XtalMany, is derived from interfaces that would lead to infinite assemblies and are therefore crystal contacts. BioMany and XtalMany were used to benchmark the EPPIC approach. The performance of EPPIC was also compared to classifications from the Protein Interfaces, Surfaces, and Assemblies (PISA) program on a PDB-wide scale, finding that the two approaches give the same call in about 88% of PDB interfaces. By comparing our safest predictions to the PDB author annotations, we provide a lower-bound estimate of the error rate of biological unit annotations in the PDB. Additionally, we developed a PyMOL plugin for direct download and easy visualization of EPPIC interfaces for any PDB entry. Both the datasets and the PyMOL plugin are available at http://www.eppic-web.org/ewui/\\#downloads. Our computational pipeline allows us to analyze protein-protein contacts and their sequence conservation across the entire PDB. Two new benchmark datasets are provided, which are over an order of magnitude larger than existing manually curated ones. These tools enable the comprehensive study of several aspects of protein-protein contacts in the PDB and represent a basis for future, even larger scale studies of protein-protein interactions.

TIGER: A user-friendly interactive grid generation system for complicated turbomachinery and axis-symmetric configurations

NASA Technical Reports Server (NTRS)

Shih, Ming H.; Soni, Bharat K.

1993-01-01

The issue of time efficiency in grid generation is addressed by developing a user friendly graphical interface for interactive/automatic construction of structured grids around complex turbomachinery/axis-symmetric configurations. The accuracy of geometry modeling and its fidelity is accomplished by adapting the nonuniform rational b-spline (NURBS) representation. A customized interactive grid generation code, TIGER, has been developed to facilitate the grid generation process for complicated internal, external, and internal-external turbomachinery fields simulations. The FORMS Library is utilized to build user-friendly graphical interface. The algorithm allows a user to redistribute grid points interactively on curves/surfaces using NURBS formulation with accurate geometric definition. TIGER's features include multiblock, multiduct/shroud, multiblade row, uneven blade count, and patched/overlapping block interfaces. It has been applied to generate grids for various complicated turbomachinery geometries, as well as rocket and missile configurations.

Perfect mixing of immiscible macromolecules at fluid interfaces

NASA Astrophysics Data System (ADS)

Sheiko, Sergei S.; Zhou, Jing; Arnold, Jamie; Neugebauer, Dorota; Matyjaszewski, Krzysztof; Tsitsilianis, Constantinos; Tsukruk, Vladimir V.; Carrillo, Jan-Michael Y.; Dobrynin, Andrey V.; Rubinstein, Michael

2013-08-01

The difficulty of mixing chemically incompatible substances—in particular macromolecules and colloidal particles—is a canonical problem limiting advances in fields ranging from health care to materials engineering. Although the self-assembly of chemically different moieties has been demonstrated in coordination complexes, supramolecular structures, and colloidal lattices among other systems, the mechanisms of mixing largely rely on specific interfacing of chemically, physically or geometrically complementary objects. Here, by taking advantage of the steric repulsion between brush-like polymers tethered to surface-active species, we obtained long-range arrays of perfectly mixed macromolecules with a variety of polymer architectures and a wide range of chemistries without the need of encoding specific complementarity. The net repulsion arises from the significant increase in the conformational entropy of the brush-like polymers with increasing distance between adjacent macromolecules at fluid interfaces. This entropic-templating assembly strategy enables long-range patterning of thin films on sub-100 nm length scales.

Band transition and topological interface modes in 1D elastic phononic crystals.

PubMed

Yin, Jianfei; Ruzzene, Massimo; Wen, Jihong; Yu, Dianlong; Cai, Li; Yue, Linfeng

2018-05-01

In this report, we design a one-dimensional elastic phononic crystal (PC) comprised of an Aluminum beam with periodically arranged cross-sections to study the inversion of bulk bands due to the change of topological phases. As the geometric parameters of the unit cell varies, the second bulk band closes and reopens forming a topological transition point. This phenomenon is confirmed for both longitudinal waves and bending waves. By constructing a structural system formed by two PCs with different topological phases, for the first time, we experimentally demonstrate the existence of interface mode within the bulk band gap as a result of topological transition for both longitudinal and bending modes in elastic systems, although for bending modes, additional conditions have to be met in order to have the interface mode due to the dispersive nature of the bending waves in uniform media compared to the longitudinal waves.

Simulation of unsteady state performance of a secondary air system by the 1D-3D-Structure coupled method

NASA Astrophysics Data System (ADS)

Wu, Hong; Li, Peng; Li, Yulong

2016-02-01

This paper describes the calculation method for unsteady state conditions in the secondary air systems in gas turbines. The 1D-3D-Structure coupled method was applied. A 1D code was used to model the standard components that have typical geometric characteristics. Their flow and heat transfer were described by empirical correlations based on experimental data or CFD calculations. A 3D code was used to model the non-standard components that cannot be described by typical geometric languages, while a finite element analysis was carried out to compute the structural deformation and heat conduction at certain important positions. These codes were coupled through their interfaces. Thus, the changes in heat transfer and structure and their interactions caused by exterior disturbances can be reflected. The results of the coupling method in an unsteady state showed an apparent deviation from the existing data, while the results in the steady state were highly consistent with the existing data. The difference in the results in the unsteady state was caused primarily by structural deformation that cannot be predicted by the 1D method. Thus, in order to obtain the unsteady state performance of a secondary air system more accurately and efficiently, the 1D-3D-Structure coupled method should be used.

NOBAI: a web server for character coding of geometrical and statistical features in RNA structure

PubMed Central

Knudsen, Vegeir; Caetano-Anollés, Gustavo

2008-01-01

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. PMID:18448469

A geometric projection method for designing three-dimensional open lattices with inverse homogenization

DOE PAGES

Watts, Seth; Tortorelli, Daniel A.

2017-04-13

Topology optimization is a methodology for assigning material or void to each point in a design domain in a way that extremizes some objective function, such as the compliance of a structure under given loads, subject to various imposed constraints, such as an upper bound on the mass of the structure. Geometry projection is a means to parameterize the topology optimization problem, by describing the design in a way that is independent of the mesh used for analysis of the design's performance; it results in many fewer design parameters, necessarily resolves the ill-posed nature of the topology optimization problem, andmore » provides sharp descriptions of the material interfaces. We extend previous geometric projection work to 3 dimensions and design unit cells for lattice materials using inverse homogenization. We perform a sensitivity analysis of the geometric projection and show it has smooth derivatives, making it suitable for use with gradient-based optimization algorithms. The technique is demonstrated by designing unit cells comprised of a single constituent material plus void space to obtain light, stiff materials with cubic and isotropic material symmetry. Here, we also design a single-constituent isotropic material with negative Poisson's ratio and a light, stiff material comprised of 2 constituent solids plus void space.« less

A geometric projection method for designing three-dimensional open lattices with inverse homogenization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Watts, Seth; Tortorelli, Daniel A.

Topology optimization is a methodology for assigning material or void to each point in a design domain in a way that extremizes some objective function, such as the compliance of a structure under given loads, subject to various imposed constraints, such as an upper bound on the mass of the structure. Geometry projection is a means to parameterize the topology optimization problem, by describing the design in a way that is independent of the mesh used for analysis of the design's performance; it results in many fewer design parameters, necessarily resolves the ill-posed nature of the topology optimization problem, andmore » provides sharp descriptions of the material interfaces. We extend previous geometric projection work to 3 dimensions and design unit cells for lattice materials using inverse homogenization. We perform a sensitivity analysis of the geometric projection and show it has smooth derivatives, making it suitable for use with gradient-based optimization algorithms. The technique is demonstrated by designing unit cells comprised of a single constituent material plus void space to obtain light, stiff materials with cubic and isotropic material symmetry. Here, we also design a single-constituent isotropic material with negative Poisson's ratio and a light, stiff material comprised of 2 constituent solids plus void space.« less

Next-Generation MKIII Lightweight HUT/Hatch Assembly

NASA Technical Reports Server (NTRS)

McCarthy, Mike; Toscano, Ralph

2013-01-01

The MK III (H-1) carbon-graphite/ epoxy Hard Upper Torso (HUT)/Hatch assembly was designed, fabricated, and tested in the early 1990s. The spacesuit represented an 8.3 psi (˜58 kPa) technology demonstrator model of a zero prebreathe suit. The basic torso shell, brief, and hip areas of the suit were composed of a carbon-graphite/epoxy composite lay-up. In its current configuration, the suit weighs approximately 120 lb (˜54 kg). However, since future planetary suits will be designed to operate at 0.26 bar (˜26 kPa), it was felt that the suit's re-designed weight could be reduced to 79 lb (˜35 kg) with the incorporation of lightweight structural materials. Many robust, lightweight structures based on the technologies of advanced honeycomb materials, revolutionary new composite laminates, metal matrix composites, and recent breakthroughs in fullerene fillers and nanotechnology lend themselves well to applications requiring materials that are both light and strong. The major problem involves the reduction in weight of the HUT/ Hatch assembly for use in lunar and/or planetary applications, while at the same time maintaining a robust structural design. The technical objective is to research, design, and develop manufacturing methods that support fa b rica - tion of a lightweight HUT/Hatch assembly using advanced material and geometric redesign as necessary. Additionally, the lightweight HUT/Hatch assembly will interface directly with current MK III hardware. Using the new operating pressure and current MK III (H-1) interfaces as a starting block, it is planned to maximize HUT/Hatch assembly weight reduction through material selection and geometric redesign. A hard upper torso shell structure with rear-entry closure and corresponding hatch will be fabricated. The lightweight HUT/Hatch assembly will retrofit and interface with existing MK III (H-1) hardware elements, providing NASA with immediate "plug-andplay" capability. NASA crewmembers will have a lightweight, robust, life-support system that will minimize fatigue during extraterrestrial surface sojourns. Its unique feature is the utilization of a new and innovative family of materials used by the aerospace industry, which at the time of this reporting has not been used for the proposed application.

Sulfur-vacancy-dependent geometric and electronic structure of bismuth adsorbed on Mo S2

NASA Astrophysics Data System (ADS)

Park, Youngsin; Li, Nannan; Lee, Geunsik; Kim, Kwang S.; Kim, Ki-Jeong; Hong, Soon Cheol; Han, Sang Wook

2018-03-01

Through Bi deposition on the single-crystalline Mo S2 surface, we find that the density of the sulfur vacancy is a critical parameter for the growth of the crystalline Bi overlayer or cluster at room temperature. Also, the Mo S2 band structure is significantly modified near Γ due to the orbital hybridization with an adsorbed Bi monolayer. Our experimental observations and analysis in combination with density functional theory calculation suggest the importance of controlling the sulfur vacancy concentration in realizing an exotic quantum phase based on the van der Waals interface of Bi and Mo S2 .

A predictive theory of charge separation in organic photovoltaics interfaces

NASA Astrophysics Data System (ADS)

Troisi, Alessandro; Liu, Tao; Caruso, Domenico; Cheung, David L.; McMahon, David P.

2012-09-01

The key process in organic photovoltaics cells is the separation of an exciton, close to the donor/acceptor interface into a free hole (in the donor) and a free electron (in the acceptor). In an efficient solar cell, the majority of absorbed photons generate such hole-electron pairs but it is not clear why such a charge separation process is so efficient in some blends (for example in the blend formed by poly(3- hexylthiophene) (P3HT) and a C60 derivative (PCBM)) and how can one design better OPV materials. The electronic and geometric structure of the prototypical polymer:fullerene interface (P3HT:PCBM) is investigated theoretically using a combination of classical and quantum simulation methods. It is shown that the electronic structure of P3HT in contact with PCBM is significantly altered compared to bulk P3HT. Due to the additional free volume of the interface, P3HT chains close to PCBM are more disordered and, consequently, they are characterized by an increased band gap. Excitons and holes are therefore repelled by the interface. This provides a possible explanation of the low recombination efficiency and supports the direct formation of "quasi-free" charge separated species at the interface. This idea is further explored here by using a more general system-independent model Hamiltonian. The long range exciton dissociation rate is computed as a function of the exciton distance from the interface and the average dissociation distance is evaluated by comparing this rate with the exciton migration rate with a kinetic model. The phenomenological model shows that also in a generic interface the direct formation if quasi-free charges is extremely likely.

Structural details of Al/Al 2O3 junctions and their role in the formation of electron tunnel barriers

NASA Astrophysics Data System (ADS)

Koberidze, M.; Puska, M. J.; Nieminen, R. M.

2018-05-01

We present a computational study of the adhesive and structural properties of the Al/Al 2O3 interfaces as building blocks of the metal-insulator-metal (MIM) tunnel devices, where electron transport is accomplished via tunneling mechanism through the sandwiched insulating barrier. The main goal of this paper is to understand, on the atomic scale, the role of the geometrical details in the formation of the tunnel barrier profiles. Initially, we concentrate on the adhesive properties of the interfaces. To provide reliable results, we carefully assess the accuracy of the traditional methods used to examine Al/Al 2O3 systems. These are the most widely employed exchange-correlation functionals—local-density approximation and two different generalized gradient approximations; the universal binding-energy relation for predicting equilibrium interfacial distances and adhesion energies; and the ideal work of separation as a measure of junction stability. In addition, we show that the established interpretation of the computed ideal work of separation might be misleading in predicting the optimal interface structures. Finally, we perform a detailed analysis of the atomic and interplanar relaxations in each junction, and identify their contributions to the tunnel barrier parameters. Our results imply that the structural irregularities on the surface of the Al film have a significant contribution to lowering the tunnel barrier height, while atomic relaxations at the interface and interplanar relaxations in Al2O3 may considerably change the width of the barrier and, thus, distort its uniformity. Both the effects may critically influence the performance of the MIM tunnel devices.

Summary on several key techniques in 3D geological modeling.

PubMed

Mei, Gang

2014-01-01

Several key techniques in 3D geological modeling including planar mesh generation, spatial interpolation, and surface intersection are summarized in this paper. Note that these techniques are generic and widely used in various applications but play a key role in 3D geological modeling. There are two essential procedures in 3D geological modeling: the first is the simulation of geological interfaces using geometric surfaces and the second is the building of geological objects by means of various geometric computations such as the intersection of surfaces. Discrete geometric surfaces that represent geological interfaces can be generated by creating planar meshes first and then spatially interpolating; those surfaces intersect and then form volumes that represent three-dimensional geological objects such as rock bodies. In this paper, the most commonly used algorithms of the key techniques in 3D geological modeling are summarized.

Coherent Light at the Interface Between Two Media

NASA Astrophysics Data System (ADS)

Kundikova, N. D.

2016-02-01

Reflection and refraction of coherent polarized radiation at the interface between two media are considered. It is shown that deviations from the well-known laws of geometrical optics are possible under certain conditions. The causes of such a deviation are considered.

Tunable Snell's law for spin waves in heterochiral magnetic films

NASA Astrophysics Data System (ADS)

Mulkers, Jeroen; Van Waeyenberge, Bartel; Milošević, Milorad V.

2018-03-01

Thin ferromagnetic films with an interfacially induced DMI exhibit nontrivial asymmetric dispersion relations that lead to unique and useful magnonic properties. Here we derive an analytical expression for the magnon propagation angle within the micromagnetic framework and show how the dispersion relation can be approximated with a comprehensible geometrical interpretation in the k space of the propagation of spin waves. We further explore the refraction of spin waves at DMI interfaces in heterochiral magnetic films, after deriving a generalized Snell's law tunable by an in-plane magnetic field, that yields analytical expressions for critical incident angles. The found asymmetric Brewster angles at interfaces of regions with different DMI strengths, adjustable by magnetic field, support the conclusion that heterochiral ferromagnetic structures are an ideal platform for versatile spin-wave guides.

A computational method for sharp interface advection.

PubMed

Roenby, Johan; Bredmose, Henrik; Jasak, Hrvoje

2016-11-01

We devise a numerical method for passive advection of a surface, such as the interface between two incompressible fluids, across a computational mesh. The method is called isoAdvector, and is developed for general meshes consisting of arbitrary polyhedral cells. The algorithm is based on the volume of fluid (VOF) idea of calculating the volume of one of the fluids transported across the mesh faces during a time step. The novelty of the isoAdvector concept consists of two parts. First, we exploit an isosurface concept for modelling the interface inside cells in a geometric surface reconstruction step. Second, from the reconstructed surface, we model the motion of the face-interface intersection line for a general polygonal face to obtain the time evolution within a time step of the submerged face area. Integrating this submerged area over the time step leads to an accurate estimate for the total volume of fluid transported across the face. The method was tested on simple two-dimensional and three-dimensional interface advection problems on both structured and unstructured meshes. The results are very satisfactory in terms of volume conservation, boundedness, surface sharpness and efficiency. The isoAdvector method was implemented as an OpenFOAM ® extension and is published as open source.

Perturbation Theory for Scattering from Multilayers with Randomly Rough Fractal Interfaces: Remote Sensing Applications.

PubMed

Imperatore, Pasquale; Iodice, Antonio; Riccio, Daniele

2017-12-27

A general, approximate perturbation method, able to provide closed-form expressions of scattering from a layered structure with an arbitrary number of rough interfaces, has been recently developed. Such a method provides a unique tool for the characterization of radar response patterns of natural rough multilayers. In order to show that, here, for the first time in a journal paper, we describe the application of the developed perturbation theory to fractal interfaces; we then employ the perturbative method solution to analyze the scattering from real-world layered structures of practical interest in remote sensing applications. We focus on the dependence of normalized radar cross section on geometrical and physical properties of the considered scenarios, and we choose two classes of natural stratifications: wet paleosoil covered by a low-loss dry sand layer and a sea-ice layer above water with dry snow cover. Results are in accordance with the experimental evidence available in the literature for the low-loss dry sand layer, and they may provide useful indications about the actual ability of remote sensing instruments to perform sub-surface sensing for different sensor and scene parameters.

Perturbation Theory for Scattering from Multilayers with Randomly Rough Fractal Interfaces: Remote Sensing Applications

PubMed Central

2017-01-01

A general, approximate perturbation method, able to provide closed-form expressions of scattering from a layered structure with an arbitrary number of rough interfaces, has been recently developed. Such a method provides a unique tool for the characterization of radar response patterns of natural rough multilayers. In order to show that, here, for the first time in a journal paper, we describe the application of the developed perturbation theory to fractal interfaces; we then employ the perturbative method solution to analyze the scattering from real-world layered structures of practical interest in remote sensing applications. We focus on the dependence of normalized radar cross section on geometrical and physical properties of the considered scenarios, and we choose two classes of natural stratifications: wet paleosoil covered by a low-loss dry sand layer and a sea-ice layer above water with dry snow cover. Results are in accordance with the experimental evidence available in the literature for the low-loss dry sand layer, and they may provide useful indications about the actual ability of remote sensing instruments to perform sub-surface sensing for different sensor and scene parameters. PMID:29280979

Molecular Dynamics Simulation of the Structure and Ion Transport in the Ce1 - x Gd x O2 - δ|YSZ Heterosystem

NASA Astrophysics Data System (ADS)

Galin, M. Z.; Ivanov-Schitz, A. K.; Mazo, G. N.

2018-01-01

Molecular dynamics simulation has been used to develop a realistic atomistic model of two-layer Ce1 - x Gd x O2 - δ|YSZ heterosystem. It is shown that Ce1 - x Gd x O2 - δ and YSZ layers (about 15 and 16 Å thick, respectively) retain their crystal structure on the whole. The main structural distortions are found to occur near the Ce1 - x Gd x O2 - δ|YSZ geometric interface, within a narrow interfacial region of few angstroms thick. Both the generalized diffusion characteristics of the system as a whole and the oxygen diffusion coefficients in the layers are calculated, and the diffusion activation energies are determined.

Analysis and Characterization of the Mechanical Structure for the I-Tracker of the Mu2e Experiment

NASA Astrophysics Data System (ADS)

De Lorenzis, L.; Grancagnolo, F.; L'Erario, A.; Maffezzoli, A.; Miccoli, A.; Rella, S.; Spedicato, M.; Zavarise, G.

2014-03-01

The design of a tracking detector for electrons in a magnetic field consisting of a drift chamber is discussed. The chosen materials for its construction must be light to minimize the effects of the subatomic particles interactions with the chamber walls. Low-density materials and very thin wall thicknesses are therefore needed. From a mechanical engineering point of view, it is important to analyse the drift chamber structure and define the conditions to which it is subject in terms of both mechanical loads and geometric constraints. The analysis of the structural response of the drift chamber has been performed through the Finite Element Method (FEM) as implemented in the commercial software ANSYS and its interface for the analysis for composite structures ACP (Ansys Composite Pre/Post).

Structural basis for catalysis at the membrane-water interface.

PubMed

Dufrisne, Meagan Belcher; Petrou, Vasileios I; Clarke, Oliver B; Mancia, Filippo

2017-11-01

The membrane-water interface forms a uniquely heterogeneous and geometrically constrained environment for enzymatic catalysis. Integral membrane enzymes sample three environments - the uniformly hydrophobic interior of the membrane, the aqueous extramembrane region, and the fuzzy, amphipathic interfacial region formed by the tightly packed headgroups of the components of the lipid bilayer. Depending on the nature of the substrates and the location of the site of chemical modification, catalysis may occur in each of these environments. The availability of structural information for alpha-helical enzyme families from each of these classes, as well as several beta-barrel enzymes from the bacterial outer membrane, has allowed us to review here the different ways in which each enzyme fold has adapted to the nature of the substrates, products, and the unique environment of the membrane. Our focus here is on enzymes that process lipidic substrates. This article is part of a Special Issue entitled: Bacterial Lipids edited by Russell E. Bishop. Copyright © 2016 Elsevier B.V. All rights reserved.

GIXSGUI : a MATLAB toolbox for grazing-incidence X-ray scattering data visualization and reduction, and indexing of buried three-dimensional periodic nanostructured films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jiang, Zhang

GIXSGUIis a MATLAB toolbox that offers both a graphical user interface and script-based access to visualize and process grazing-incidence X-ray scattering data from nanostructures on surfaces and in thin films. It provides routine surface scattering data reduction methods such as geometric correction, one-dimensional intensity linecut, two-dimensional intensity reshapingetc. Three-dimensional indexing is also implemented to determine the space group and lattice parameters of buried organized nanoscopic structures in supported thin films.

Mapping the Coulomb Environment in Interference-Quenched Ballistic Nanowires.

PubMed

Gutstein, D; Lynall, D; Nair, S V; Savelyev, I; Blumin, M; Ercolani, D; Ruda, H E

2018-01-10

The conductance of semiconductor nanowires is strongly dependent on their electrostatic history because of the overwhelming influence of charged surface and interface states on electron confinement and scattering. We show that InAs nanowire field-effect transistor devices can be conditioned to suppress resonances that obscure quantized conduction thereby revealing as many as six sub-bands in the conductance spectra as the Fermi-level is swept across the sub-band energies. The energy level spectra extracted from conductance, coupled with detailed modeling shows the significance of the interface state charge distribution revealing the Coulomb landscape of the nanowire device. Inclusion of self-consistent Coulomb potentials, the measured geometrical shape of the nanowire, the gate geometry and nonparabolicity of the conduction band provide a quantitative and accurate description of the confinement potential and resulting energy level structure. Surfaces of the nanowire terminated by HfO 2 are shown to have their interface donor density reduced by a factor of 30 signifying the passivating role played by HfO 2 .

Geometric phase coded metasurface: from polarization dependent directive electromagnetic wave scattering to diffusion-like scattering.

PubMed

Chen, Ke; Feng, Yijun; Yang, Zhongjie; Cui, Li; Zhao, Junming; Zhu, Bo; Jiang, Tian

2016-10-24

Ultrathin metasurface compromising various sub-wavelength meta-particles offers promising advantages in controlling electromagnetic wave by spatially manipulating the wavefront characteristics across the interface. The recently proposed digital coding metasurface could even simplify the design and optimization procedures due to the digitalization of the meta-particle geometry. However, current attempts to implement the digital metasurface still utilize several structural meta-particles to obtain certain electromagnetic responses, and requiring time-consuming optimization especially in multi-bits coding designs. In this regard, we present herein utilizing geometric phase based single structured meta-particle with various orientations to achieve either 1-bit or multi-bits digital metasurface. Particular electromagnetic wave scattering patterns dependent on the incident polarizations can be tailored by the encoded metasurfaces with regular sequences. On the contrast, polarization insensitive diffusion-like scattering can also been successfully achieved by digital metasurface encoded with randomly distributed coding sequences leading to substantial suppression of backward scattering in a broadband microwave frequency. The proposed digital metasurfaces provide simple designs and reveal new opportunities for controlling electromagnetic wave scattering with or without polarization dependence.

Geometric phase coded metasurface: from polarization dependent directive electromagnetic wave scattering to diffusion-like scattering

PubMed Central

Chen, Ke; Feng, Yijun; Yang, Zhongjie; Cui, Li; Zhao, Junming; Zhu, Bo; Jiang, Tian

2016-01-01

Ultrathin metasurface compromising various sub-wavelength meta-particles offers promising advantages in controlling electromagnetic wave by spatially manipulating the wavefront characteristics across the interface. The recently proposed digital coding metasurface could even simplify the design and optimization procedures due to the digitalization of the meta-particle geometry. However, current attempts to implement the digital metasurface still utilize several structural meta-particles to obtain certain electromagnetic responses, and requiring time-consuming optimization especially in multi-bits coding designs. In this regard, we present herein utilizing geometric phase based single structured meta-particle with various orientations to achieve either 1-bit or multi-bits digital metasurface. Particular electromagnetic wave scattering patterns dependent on the incident polarizations can be tailored by the encoded metasurfaces with regular sequences. On the contrast, polarization insensitive diffusion-like scattering can also been successfully achieved by digital metasurface encoded with randomly distributed coding sequences leading to substantial suppression of backward scattering in a broadband microwave frequency. The proposed digital metasurfaces provide simple designs and reveal new opportunities for controlling electromagnetic wave scattering with or without polarization dependence. PMID:27775064

Surface chemistry of liquid metals

NASA Technical Reports Server (NTRS)

Mann, J. Adin, Jr.; Peebles, Henry; Peebles, Diamond; Rye, Robert; Yost, Fred

1993-01-01

The fundamental surface chemistry of the behavior of liquid metals spreading on a solid substrate is not at all well understood. Each of these questions involves knowing the details of the structure of interfaces and their dynamics. For example the structure of a monolayer of tin oxide on pure liquid tin is unknown. This is in contrast to the relatively large amount of data available on the structure of copper oxide monolayers on solid, pure copper. However, since liquid tin has a vapor pressure below 10(exp -10)torr for a reasonable temperature range above its melting point, it is possible to use the techniques of surface science to study the geometric, electronic and vibrational structures of these monolayers. In addition, certain techniques developed by surface chemists for the study of liquid systems can be applied to the ultra-high vacuum environment. In particular we have shown that light scattering spectroscopy can be used to study the surface tension tensor of these interfaces. The tin oxide layer in particular is very interesting in that the monolayer is rigid but admits of bending. Ellipsometric microscopy allows the visualization of monolayer thick films and show whether island formation occurs at various levels of dosing.

The representation of manipulable solid objects in a relational database

NASA Technical Reports Server (NTRS)

Bahler, D.

1984-01-01

This project is concerned with the interface between database management and solid geometric modeling. The desirability of integrating computer-aided design, manufacture, testing, and management into a coherent system is by now well recognized. One proposed configuration for such a system uses a relational database management system as the central focus; the various other functions are linked through their use of a common data repesentation in the data manager, rather than communicating pairwise to integrate a geometric modeling capability with a generic relational data managemet system in such a way that well-formed questions can be posed and answered about the performance of the system as a whole. One necessary feature of any such system is simplification for purposes of anaysis; this and system performance considerations meant that a paramount goal therefore was that of unity and simplicity of the data structures used.

Interfaces and hydrophobic interactions in receptor-ligand systems: A level-set variational implicit solvent approach.

PubMed

Cheng, Li-Tien; Wang, Zhongming; Setny, Piotr; Dzubiella, Joachim; Li, Bo; McCammon, J Andrew

2009-10-14

A model nanometer-sized hydrophobic receptor-ligand system in aqueous solution is studied by the recently developed level-set variational implicit solvent model (VISM). This approach is compared to all-atom computer simulations. The simulations reveal complex hydration effects within the (concave) receptor pocket, sensitive to the distance of the (convex) approaching ligand. The ligand induces and controls an intermittent switching between dry and wet states of the hosting pocket, which determines the range and magnitude of the pocket-ligand attraction. In the level-set VISM, a geometric free-energy functional of all possible solute-solvent interfaces coupled to the local dispersion potential is minimized numerically. This approach captures the distinct metastable states that correspond to topologically different solute-solvent interfaces, and thereby reproduces the bimodal hydration behavior observed in the all-atom simulation. Geometrical singularities formed during the interface relaxation are found to contribute significantly to the energy barrier between different metastable states. While the hydration phenomena can thus be explained by capillary effects, the explicit inclusion of dispersion and curvature corrections seems to be essential for a quantitative description of hydrophobically confined systems on nanoscales. This study may shed more light onto the tight connection between geometric and energetic aspects of biomolecular hydration and may represent a valuable step toward the proper interpretation of experimental receptor-ligand binding rates.

Summary on Several Key Techniques in 3D Geological Modeling

PubMed Central

2014-01-01

Several key techniques in 3D geological modeling including planar mesh generation, spatial interpolation, and surface intersection are summarized in this paper. Note that these techniques are generic and widely used in various applications but play a key role in 3D geological modeling. There are two essential procedures in 3D geological modeling: the first is the simulation of geological interfaces using geometric surfaces and the second is the building of geological objects by means of various geometric computations such as the intersection of surfaces. Discrete geometric surfaces that represent geological interfaces can be generated by creating planar meshes first and then spatially interpolating; those surfaces intersect and then form volumes that represent three-dimensional geological objects such as rock bodies. In this paper, the most commonly used algorithms of the key techniques in 3D geological modeling are summarized. PMID:24772029

Algorithm and code development for unsteady three-dimensional Navier-Stokes equations

NASA Technical Reports Server (NTRS)

Obayashi, Shigeru

1994-01-01

Aeroelastic tests require extensive cost and risk. An aeroelastic wind-tunnel experiment is an order of magnitude more expensive than a parallel experiment involving only aerodynamics. By complementing the wind-tunnel experiments with numerical simulations, the overall cost of the development of aircraft can be considerably reduced. In order to accurately compute aeroelastic phenomenon it is necessary to solve the unsteady Euler/Navier-Stokes equations simultaneously with the structural equations of motion. These equations accurately describe the flow phenomena for aeroelastic applications. At ARC a code, ENSAERO, is being developed for computing the unsteady aerodynamics and aeroelasticity of aircraft, and it solves the Euler/Navier-Stokes equations. The purpose of this cooperative agreement was to enhance ENSAERO in both algorithm and geometric capabilities. During the last five years, the algorithms of the code have been enhanced extensively by using high-resolution upwind algorithms and efficient implicit solvers. The zonal capability of the code has been extended from a one-to-one grid interface to a mismatching unsteady zonal interface. The geometric capability of the code has been extended from a single oscillating wing case to a full-span wing-body configuration with oscillating control surfaces. Each time a new capability was added, a proper validation case was simulated, and the capability of the code was demonstrated.

Geometrical aspects in optical wave-packet dynamics.

PubMed

Onoda, Masaru; Murakami, Shuichi; Nagaosa, Naoto

2006-12-01

We construct a semiclassical theory for propagation of an optical wave packet in a nonconducting medium with a periodic structure of dielectric permittivity and magnetic permeability, i.e., a nonconducting photonic crystal. We employ a quantum-mechanical formalism in order to clarify its link to those of electronic systems. It involves the geometrical phase, i.e., Berry's phase, in a natural way, and describes an interplay between orbital motion and internal rotation. Based on the above theory, we discuss the geometrical aspects of the optical Hall effect. We also consider a reduction of the theory to a system without periodic structure and apply it to the transverse shift of an optical beam at an interface reflection or refraction. For a generic incident beam with an arbitrary polarization, an identical result for the transverse shift of each reflected or transmitted beam is given by the following different approaches: (i) analytic evaluation of wave-packet dynamics, (ii) total angular momentum (TAM) conservation for individual photons, and (iii) numerical simulation of wave-packet dynamics. It is consistent with a result by classical electrodynamics. This means that the TAM conservation for individual photons is already taken into account in wave optics, i.e., classical electrodynamics. Finally, we show an application of our theory to a two-dimensional photonic crystal, and propose an optimal design for the enhancement of the optical Hall effect in photonic crystals.

An Application Programming Interface for Synthetic Snowflake Particle Structure and Scattering Data

NASA Technical Reports Server (NTRS)

Lammers, Matthew; Kuo, Kwo-Sen

2017-01-01

The work by Kuo and colleagues on growing synthetic snowflakes and calculating their single-scattering properties has demonstrated great potential to improve the retrievals of snowfall. To grant colleagues flexible and targeted access to their large collection of sizes and shapes at fifteen (15) microwave frequencies, we have developed a web-based Application Programming Interface (API) integrated with NASA Goddard's Precipitation Processing System (PPS) Group. It is our hope that the API will enable convenient programmatic utilization of the database. To help users better understand the API's capabilities, we have developed an interactive web interface called the OpenSSP API Query Builder, which implements an intuitive system of mechanisms for selecting shapes, sizes, and frequencies to generate queries, with which the API can then extract and return data from the database. The Query Builder also allows for the specification of normalized particle size distributions by setting pertinent parameters, with which the API can also return mean geometric and scattering properties for each size bin. Additionally, the Query Builder interface enables downloading of raw scattering and particle structure data packages. This presentation will describe some of the challenges and successes associated with developing such an API. Examples of its usage will be shown both through downloading output and pulling it into a spreadsheet, as well as querying the API programmatically and working with the output in code.

Strongly Modulated Friction of a Film-Terminated Ridge-Channel Structure.

PubMed

He, Zhenping; Hui, Chung-Yuen; Levrard, Benjamin; Bai, Ying; Jagota, Anand

2016-05-26

Natural contacting surfaces have remarkable surface mechanical properties, which has led to the development of bioinspired surface structures using rubbery materials with strongly enhanced adhesion and static friction. However, sliding friction of structured rubbery surfaces is almost always significantly lower than that of a flat control, often due to significant loss of contact. Here we show that a film-terminated ridge-channel structure can strongly enhance sliding friction. We show that with properly chosen materials and geometrical parameters the near surface structure undergoes mechanical instabilities along with complex folding and sliding of internal interfaces, which is responsible for the enhancement of sliding friction. Because this structure shows no enhancement of adhesion under normal indentation by a sphere, it breaks the connection between energy loss during normal and shear loading. This makes it potentially interesting in many applications, for instance in tires, where one wishes to minimize rolling resistance (normal loading) while maximizing sliding friction (shear loading).

Droplet spreading and capillary imbibition in a porous medium: A coupled IB-VOF method based numerical study

NASA Astrophysics Data System (ADS)

Das, Saurish; Patel, H. V.; Milacic, E.; Deen, N. G.; Kuipers, J. A. M.

2018-01-01

We investigate the dynamics of a liquid droplet in contact with a surface of a porous structure by means of the pore-scale level, fully resolved numerical simulations. The geometrical details of the solid porous matrix are resolved by a sharp interface immersed boundary method on a Cartesian computational grid, whereas the motion of the gas-liquid interface is tracked by a mass conservative volume of fluid method. The numerical simulations are performed considering a model porous structure that is approximated by a 3D cubical scaffold with cylindrical struts. The effect of the porosity and the equilibrium contact angle (between the gas-liquid interface and the solid struts) on the spreading behavior, liquid imbibition, and apparent contact angle (between the gas-liquid interface and the porous base) are studied. We also perform several simulations for droplet spreading on a flat surface as a reference case. Gas-liquid systems of the Laplace number, La = 45 and La = 144 × 103 are considered neglecting the effect of gravity. We report the time exponent (n) and pre-factor (C) of the power law describing the evolution of the spreading diameter (S = Ctn) for different equilibrium contact angles and porosity. Our simulations reveal that the apparent or macroscopic contact angle varies linearly with the equilibrium contact angle and increases with porosity. Not necessarily for all the wetting porous structures, a continuous capillary drainage occurs, and we find that the rate of the capillary drainage very much depends on the fluid inertia. At La = 144 × 103, numerically we capture the capillary wave induced pinch-off and daughter droplet ejection. We observe that on the porous structure the pinch-off is weak compared to that on a flat plate.

A Novel MUMPs-compatible single-layer out-of-plane electrothermal actuator

NASA Astrophysics Data System (ADS)

Tang, Weider; Wu, Mingching; Ho, Yi-Ping; Yeh, Mau-Shium; Fang, Weileun

2002-11-01

Microactuator is one of the key components for the microelectromechanical systems (MEMS), and it can be categorized as out-of-plane and in-plane according to the motion types. Most of the existing out-of-plane thermal actuators are multi-layer structures. In this paper, a novel electrothermal single-layer out-of-plane actuator is provided and it characteristics and advantages of this device are stated as follows: (1) This actuator is consisted of only a single thin film material, therefore, it can prevent from delaminating after a long-term operation. Besides, owing to its symmetric geometric design, the inner-beams of this structure don"t have any current passed through them and the inner-beams also provide a geometric constraint to allow the two free ends of the structure to bend upwards symmetrically. (2) This device can be operated at a relative low voltage (<5 volt), and deflected upwards about 4 μm in the experiment test. Besides, the fabrication process is very simple and it is MUMPs(Multi-User MEMS Processes)-compatible. Presently, a prototype structure has been successfully fabricated and tested. This structure offers the potential applications in the adaptive optics systems, and Fabry-Perot filters, etc. Besides, it also provides an interface to cooperate with integrated circuits (IC) and various optical elements to construct an embedded-control optical system.

Protein-protein interface detection using the energy centrality relationship (ECR) characteristic of proteins.

PubMed

Sudarshan, Sanjana; Kodathala, Sasi B; Mahadik, Amruta C; Mehta, Isha; Beck, Brian W

2014-01-01

Specific protein interactions are responsible for most biological functions. Distinguishing Functionally Linked Interfaces of Proteins (FLIPs), from Functionally uncorrelated Contacts (FunCs), is therefore important to characterizing these interactions. To achieve this goal, we have created a database of protein structures called FLIPdb, containing proteins belonging to various functional sub-categories. Here, we use geometric features coupled with Kortemme and Baker's computational alanine scanning method to calculate the energetic sensitivity of each amino acid at the interface to substitution, identify hotspots, and identify other factors that may contribute towards an interface being FLIP or FunC. Using Principal Component Analysis and K-means clustering on a training set of 160 interfaces, we could distinguish FLIPs from FunCs with an accuracy of 76%. When these methods were applied to two test sets of 18 and 170 interfaces, we achieved similar accuracies of 78% and 80%. We have identified that FLIP interfaces have a stronger central organizing tendency than FunCs, due, we suggest, to greater specificity. We also observe that certain functional sub-categories, such as enzymes, antibody-heavy-light, antibody-antigen, and enzyme-inhibitors form distinct sub-clusters. The antibody-antigen and enzyme-inhibitors interfaces have patterns of physical characteristics similar to those of FunCs, which is in agreement with the fact that the selection pressures of these interfaces is differently evolutionarily driven. As such, our ECR model also successfully describes the impact of evolution and natural selection on protein-protein interfaces. Finally, we indicate how our ECR method may be of use in reducing the false positive rate of docking calculations.

Protein-Protein Interface Detection Using the Energy Centrality Relationship (ECR) Characteristic of Proteins

PubMed Central

Sudarshan, Sanjana; Kodathala, Sasi B.; Mahadik, Amruta C.; Mehta, Isha; Beck, Brian W.

2014-01-01

Specific protein interactions are responsible for most biological functions. Distinguishing Functionally Linked Interfaces of Proteins (FLIPs), from Functionally uncorrelated Contacts (FunCs), is therefore important to characterizing these interactions. To achieve this goal, we have created a database of protein structures called FLIPdb, containing proteins belonging to various functional sub-categories. Here, we use geometric features coupled with Kortemme and Baker's computational alanine scanning method to calculate the energetic sensitivity of each amino acid at the interface to substitution, identify hotspots, and identify other factors that may contribute towards an interface being FLIP or FunC. Using Principal Component Analysis and K-means clustering on a training set of 160 interfaces, we could distinguish FLIPs from FunCs with an accuracy of 76%. When these methods were applied to two test sets of 18 and 170 interfaces, we achieved similar accuracies of 78% and 80%. We have identified that FLIP interfaces have a stronger central organizing tendency than FunCs, due, we suggest, to greater specificity. We also observe that certain functional sub-categories, such as enzymes, antibody-heavy-light, antibody-antigen, and enzyme-inhibitors form distinct sub-clusters. The antibody-antigen and enzyme-inhibitors interfaces have patterns of physical characteristics similar to those of FunCs, which is in agreement with the fact that the selection pressures of these interfaces is differently evolutionarily driven. As such, our ECR model also successfully describes the impact of evolution and natural selection on protein-protein interfaces. Finally, we indicate how our ECR method may be of use in reducing the false positive rate of docking calculations. PMID:24830938

Integration of PGD-virtual charts into an engineering design process

NASA Astrophysics Data System (ADS)

Courard, Amaury; Néron, David; Ladevèze, Pierre; Ballere, Ludovic

2016-04-01

This article deals with the efficient construction of approximations of fields and quantities of interest used in geometric optimisation of complex shapes that can be encountered in engineering structures. The strategy, which is developed herein, is based on the construction of virtual charts that allow, once computed offline, to optimise the structure for a negligible online CPU cost. These virtual charts can be used as a powerful numerical decision support tool during the design of industrial structures. They are built using the proper generalized decomposition (PGD) that offers a very convenient framework to solve parametrised problems. In this paper, particular attention has been paid to the integration of the procedure into a genuine engineering design process. In particular, a dedicated methodology is proposed to interface the PGD approach with commercial software.

Structural superlubricity of platinum on graphite under ambient conditions: The effects of chemistry and geometry

NASA Astrophysics Data System (ADS)

Özoǧul, Alper; Ipek, Semran; Durgun, Engin; Baykara, Mehmet Z.

2017-11-01

An investigation of the frictional behavior of platinum nanoparticles laterally manipulated on graphite has been conducted to answer the question of whether the recent observation of structural superlubricity under ambient conditions [E. Cihan, S. İpek, E. Durgun, and M. Z. Baykara, Nat. Commun. 7, 12055 (2016)] is exclusively limited to the gold-graphite interface. Platinum nanoparticles have been prepared by e-beam evaporation of a thin film of platinum on graphite, followed by post-deposition annealing. Morphological and structural characterization of the nanoparticles has been performed via scanning electron microscopy and transmission electron microscopy, revealing a crystalline structure with no evidence of oxidation under ambient conditions. Lateral manipulation experiments have been performed via atomic force microscopy under ambient conditions, whereby results indicate the occurrence of structural superlubricity at mesoscopic interfaces of 4000-75 000 nm2, with a noticeably higher magnitude of friction forces when compared with gold nanoparticles of similar contact areas situated on graphite. Ab initio simulations of sliding involving platinum and gold slabs on graphite confirm the experimental observations, whereby the higher magnitude of friction forces is attributed to stronger energy barriers encountered by platinum atoms sliding on graphite, when compared with gold. On the other hand, as predicted by theory, the scaling power between friction force and contact size is found to be independent of the chemical identity of the sliding atoms, but to be determined by the geometric qualities of the interface, as characterized by an average "sharpness score" assigned to the nanoparticles.

Seamless growth of a supramolecular carpet

PubMed Central

Kim, Ju-Hyung; Ribierre, Jean-Charles; Yang, Yu Seok; Adachi, Chihaya; Kawai, Maki; Jung, Jaehoon; Fukushima, Takanori; Kim, Yousoo

2016-01-01

Organic/metal interfaces play crucial roles in the formation of intermolecular networks on metal surfaces and the performance of organic devices. Although their purity and uniformity have profound effects on the operation of organic devices, the formation of organic thin films with high interfacial uniformity on metal surfaces has suffered from the intrinsic limitation of molecular ordering imposed by irregular surface structures. Here we demonstrate a supramolecular carpet with widely uniform interfacial structure and high adaptability on a metal surface via a one-step process. The high uniformity is achieved with well-balanced interfacial interactions and site-specific molecular rearrangements, even on a pre-annealed amorphous gold surface. Co-existing electronic structures show selective availability corresponding to the energy region and the local position of the system. These findings provide not only a deeper insight into organic thin films with high structural integrity, but also a new way to tailor interfacial geometric and electronic structures. PMID:26839053

Open architecture CMM motion controller

NASA Astrophysics Data System (ADS)

Chang, David; Spence, Allan D.; Bigg, Steve; Heslip, Joe; Peterson, John

2001-12-01

Although initially the only Coordinate Measuring Machine (CMM) sensor available was a touch trigger probe, technological advances in sensors and computing have greatly increased the variety of available inspection sensors. Non-contact laser digitizers and analog scanning touch probes require very well tuned CMM motion control, as well as an extensible, open architecture interface. This paper describes the implementation of a retrofit CMM motion controller designed for open architecture interface to a variety of sensors. The controller is based on an Intel Pentium microcomputer and a Servo To Go motion interface electronics card. Motor amplifiers, safety, and additional interface electronics are housed in a separate enclosure. Host Signal Processing (HSP) is used for the motion control algorithm. Compared to the usual host plus DSP architecture, single CPU HSP simplifies integration with the various sensors, and implementation of software geometric error compensation. Motion control tuning is accomplished using a remote computer via 100BaseTX Ethernet. A Graphical User Interface (GUI) is used to enter geometric error compensation data, and to optimize the motion control tuning parameters. It is shown that this architecture achieves the required real time motion control response, yet is much easier to extend to additional sensors.

A computational method for sharp interface advection

PubMed Central

Bredmose, Henrik; Jasak, Hrvoje

2016-01-01

We devise a numerical method for passive advection of a surface, such as the interface between two incompressible fluids, across a computational mesh. The method is called isoAdvector, and is developed for general meshes consisting of arbitrary polyhedral cells. The algorithm is based on the volume of fluid (VOF) idea of calculating the volume of one of the fluids transported across the mesh faces during a time step. The novelty of the isoAdvector concept consists of two parts. First, we exploit an isosurface concept for modelling the interface inside cells in a geometric surface reconstruction step. Second, from the reconstructed surface, we model the motion of the face–interface intersection line for a general polygonal face to obtain the time evolution within a time step of the submerged face area. Integrating this submerged area over the time step leads to an accurate estimate for the total volume of fluid transported across the face. The method was tested on simple two-dimensional and three-dimensional interface advection problems on both structured and unstructured meshes. The results are very satisfactory in terms of volume conservation, boundedness, surface sharpness and efficiency. The isoAdvector method was implemented as an OpenFOAM® extension and is published as open source. PMID:28018619

[Construction of information management-based virtual forest landscape and its application].

PubMed

Chen, Chongcheng; Tang, Liyu; Quan, Bing; Li, Jianwei; Shi, Song

2005-11-01

Based on the analysis of the contents and technical characteristics of different scale forest visualization modeling, this paper brought forward the principles and technical systems of constructing an information management-based virtual forest landscape. With the combination of process modeling and tree geometric structure description, a software method of interactively and parameterized tree modeling was developed, and the corresponding renderings and geometrical elements simplification algorithms were delineated to speed up rendering run-timely. As a pilot study, the geometrical model bases associated with the typical tree categories in Zhangpu County of Fujian Province, southeast China were established as template files. A Virtual Forest Management System prototype was developed with GIS component (ArcObject), OpenGL graphics environment, and Visual C++ language, based on forest inventory and remote sensing data. The prototype could be used for roaming between 2D and 3D, information query and analysis, and virtual and interactive forest growth simulation, and its reality and accuracy could meet the needs of forest resource management. Some typical interfaces of the system and the illustrative scene cross-sections of simulated masson pine growth under conditions of competition and thinning were listed.

Collective Behavior of Water on Platinum

NASA Astrophysics Data System (ADS)

Limmer, David; Willard, Adam; Chandler, David

2012-02-01

We present the results of molecular dynamics simulations of a interface between water and a platinum electrode. Using importance sampling techniques we probe a variety of collective phenomenon that emerge at the interface. We consider platinum electrodes with two different geometries and discuss how different behaviors result from a competition between geometrical frustration and favorable local interactions.

A phenomenological model of coating/substrate adhesion and interfacial bimetallic peeling stress in composite mirrors

NASA Technical Reports Server (NTRS)

Mcelroy, Paul M.; Lawson, Daniel D.

1990-01-01

Adhesion and interfacial stress between metal films and structural composite material substrates is discussed. A theoretical and conceptual basis for selecting coating materials for composite mirror substrates is described. A phenomenological model that interrelates cohesive tensile strength of thin film coatings and interfacial peeling stresses is presented. The model serves as a basis in determining gradiated materials response and compatibility of composite substrate and coating combinations. Parametric evaluation of material properties and geometrical factors such as coating thickness are used to determine the threshold stress levels for maintaining adhesion at the different interfaces.

On the Accuracy Potential in Underwater/Multimedia Photogrammetry.

PubMed

Maas, Hans-Gerd

2015-07-24

Underwater applications of photogrammetric measurement techniques usually need to deal with multimedia photogrammetry aspects, which are characterized by the necessity of handling optical rays that are refracted at interfaces between optical media with different refractive indices according to Snell's Law. This so-called multimedia geometry has to be incorporated into geometric models in order to achieve correct measurement results. The paper shows a flexible yet strict geometric model for the handling of refraction effects on the optical path, which can be implemented as a module into photogrammetric standard tools such as spatial resection, spatial intersection, bundle adjustment or epipolar line computation. The module is especially well suited for applications, where an object in water is observed by cameras in air through one or more planar glass interfaces, as it allows for some simplifications here. In the second part of the paper, several aspects, which are relevant for an assessment of the accuracy potential in underwater/multimedia photogrammetry, are discussed. These aspects include network geometry and interface planarity issues as well as effects caused by refractive index variations and dispersion and diffusion under water. All these factors contribute to a rather significant degradation of the geometric accuracy potential in underwater/multimedia photogrammetry. In practical experiments, a degradation of the quality of results by a factor two could be determined under relatively favorable conditions.

Performance improvement of ERP-based brain-computer interface via varied geometric patterns.

PubMed

Ma, Zheng; Qiu, Tianshuang

2017-12-01

Recently, many studies have been focusing on optimizing the stimulus of an event-related potential (ERP)-based brain-computer interface (BCI). However, little is known about the effectiveness when increasing the stimulus unpredictability. We investigated a new stimulus type of varied geometric pattern where both complexity and unpredictability of the stimulus are increased. The proposed and classical paradigms were compared in within-subject experiments with 16 healthy participants. Results showed that the BCI performance was significantly improved for the proposed paradigm, with an average online written symbol rate increasing by 138% comparing with that of the classical paradigm. Amplitudes of primary ERP components, such as N1, P2a, P2b, N2, were also found to be significantly enhanced with the proposed paradigm. In this paper, a novel ERP BCI paradigm with a new stimulus type of varied geometric pattern is proposed. By jointly increasing the complexity and unpredictability of the stimulus, the performance of an ERP BCI could be considerably improved.

Advanced composites structural concepts and materials technologies for primary aircraft structures: Structural response and failure analysis

NASA Technical Reports Server (NTRS)

Dorris, William J.; Hairr, John W.; Huang, Jui-Tien; Ingram, J. Edward; Shah, Bharat M.

1992-01-01

Non-linear analysis methods were adapted and incorporated in a finite element based DIAL code. These methods are necessary to evaluate the global response of a stiffened structure under combined in-plane and out-of-plane loading. These methods include the Arc Length method and target point analysis procedure. A new interface material model was implemented that can model elastic-plastic behavior of the bond adhesive. Direct application of this method is in skin/stiffener interface failure assessment. Addition of the AML (angle minus longitudinal or load) failure procedure and Hasin's failure criteria provides added capability in the failure predictions. Interactive Stiffened Panel Analysis modules were developed as interactive pre-and post-processors. Each module provides the means of performing self-initiated finite elements based analysis of primary structures such as a flat or curved stiffened panel; a corrugated flat sandwich panel; and a curved geodesic fuselage panel. This module brings finite element analysis into the design of composite structures without the requirement for the user to know much about the techniques and procedures needed to actually perform a finite element analysis from scratch. An interactive finite element code was developed to predict bolted joint strength considering material and geometrical non-linearity. The developed method conducts an ultimate strength failure analysis using a set of material degradation models.

Spring-back simulation of unidirectional carbon/epoxy L- shaped laminate composites manufactured through autoclave processing

NASA Astrophysics Data System (ADS)

Nasir, M. N. M.; Mezeix, L.; Aminanda, Y.; Seman, M. A.; Rivai, A.; Ali, K. M.

2016-02-01

This paper presents an original method in predicting the spring-back for composite aircraft structures using non-linear Finite Element Analysis (FEA) and is an extension of the previous accompanying study on flat geometry samples. Firstly, unidirectional prepreg lay-up samples are fabricated on moulds with different corner angles (30°, 45° and 90°) and the effect on spring-back deformation are observed. Then, the FEA model that was developed in the previous study on flat samples is utilized. The model maintains the physical mechanisms of spring-back such as ply stretching and tool-part interface properties with the additional mechanism in the corner effect and geometrical changes in the tool, part and the tool-part interface components. The comparative study between the experimental data and FEA results show that the FEA model predicts adequately the spring-back deformation within the range of corner angle tested.

Methods for simulation-based analysis of fluid-structure interaction.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barone, Matthew Franklin; Payne, Jeffrey L.

2005-10-01

Methods for analysis of fluid-structure interaction using high fidelity simulations are critically reviewed. First, a literature review of modern numerical techniques for simulation of aeroelastic phenomena is presented. The review focuses on methods contained within the arbitrary Lagrangian-Eulerian (ALE) framework for coupling computational fluid dynamics codes to computational structural mechanics codes. The review treats mesh movement algorithms, the role of the geometric conservation law, time advancement schemes, wetted surface interface strategies, and some representative applications. The complexity and computational expense of coupled Navier-Stokes/structural dynamics simulations points to the need for reduced order modeling to facilitate parametric analysis. The proper orthogonalmore » decomposition (POD)/Galerkin projection approach for building a reduced order model (ROM) is presented, along with ideas for extension of the methodology to allow construction of ROMs based on data generated from ALE simulations.« less

Diagnostics and structure

NASA Technical Reports Server (NTRS)

Vial, J. C.

1986-01-01

The structure of prominences and the diagnostic techniques used to evaluate their physical parameters are discussed. These include electron temperature, various densities (n sub p, n sub e, n sub l), ionization degree, velocities, and magnetic field vector. UV and radio measurements have already evidenced the existence of different temperature regions, corresponding to different geometrical locations, e.g., the so called Prominence-Corona (P-C) interface. Velocity measurements are important for considering formation and mass balance of prominences but there are conflicting velocity measurements which have led to the basic question: what structure is actually observed at a given wavelength; what averaging is performed within the projected slit area during the exposure time? In optically thick lines, the question of the formation region of the radiation along the line of sight is also not a trivial one. The same is true for low resolution measurements of the magnetic field. Coupling diagnostics with structure is now a general preoccupation.

The geometrical structure of quantum theory as a natural generalization of information geometry

NASA Astrophysics Data System (ADS)

Reginatto, Marcel

2015-01-01

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.

Simulation of Physical Experiments in Immersive Virtual Environments

NASA Technical Reports Server (NTRS)

Noor, Ahmed K.; Wasfy, Tamer M.

2001-01-01

An object-oriented event-driven immersive Virtual environment is described for the creation of virtual labs (VLs) for simulating physical experiments. Discussion focuses on a number of aspects of the VLs, including interface devices, software objects, and various applications. The VLs interface with output devices, including immersive stereoscopic screed(s) and stereo speakers; and a variety of input devices, including body tracking (head and hands), haptic gloves, wand, joystick, mouse, microphone, and keyboard. The VL incorporates the following types of primitive software objects: interface objects, support objects, geometric entities, and finite elements. Each object encapsulates a set of properties, methods, and events that define its behavior, appearance, and functions. A container object allows grouping of several objects. Applications of the VLs include viewing the results of the physical experiment, viewing a computer simulation of the physical experiment, simulation of the experiments procedure, computational steering, and remote control of the physical experiment. In addition, the VL can be used as a risk-free (safe) environment for training. The implementation of virtual structures testing machines, virtual wind tunnels, and a virtual acoustic testing facility is described.

Atomic analysis of protein-protein interfaces with known inhibitors: the 2P2I database.

PubMed

Bourgeas, Raphaël; Basse, Marie-Jeanne; Morelli, Xavier; Roche, Philippe

2010-03-09

In the last decade, the inhibition of protein-protein interactions (PPIs) has emerged from both academic and private research as a new way to modulate the activity of proteins. Inhibitors of these original interactions are certainly the next generation of highly innovative drugs that will reach the market in the next decade. However, in silico design of such compounds still remains challenging. Here we describe this particular PPI chemical space through the presentation of 2P2I(DB), a hand-curated database dedicated to the structure of PPIs with known inhibitors. We have analyzed protein/protein and protein/inhibitor interfaces in terms of geometrical parameters, atom and residue properties, buried accessible surface area and other biophysical parameters. The interfaces found in 2P2I(DB) were then compared to those of representative datasets of heterodimeric complexes. We propose a new classification of PPIs with known inhibitors into two classes depending on the number of segments present at the interface and corresponding to either a single secondary structure element or to a more globular interacting domain. 2P2I(DB) complexes share global shape properties with standard transient heterodimer complexes, but their accessible surface areas are significantly smaller. No major conformational changes are seen between the different states of the proteins. The interfaces are more hydrophobic than general PPI's interfaces, with less charged residues and more non-polar atoms. Finally, fifty percent of the complexes in the 2P2I(DB) dataset possess more hydrogen bonds than typical protein-protein complexes. Potential areas of study for the future are proposed, which include a new classification system consisting of specific families and the identification of PPI targets with high druggability potential based on key descriptors of the interaction. 2P2I database stores structural information about PPIs with known inhibitors and provides a useful tool for biologists to assess the potential druggability of their interfaces. The database can be accessed at http://2p2idb.cnrs-mrs.fr.

Elfin: An algorithm for the computational design of custom three-dimensional structures from modular repeat protein building blocks.

PubMed

Yeh, Chun-Ting; Brunette, T J; Baker, David; McIntosh-Smith, Simon; Parmeggiani, Fabio

2018-02-01

Computational protein design methods have enabled the design of novel protein structures, but they are often still limited to small proteins and symmetric systems. To expand the size of designable proteins while controlling the overall structure, we developed Elfin, a genetic algorithm for the design of novel proteins with custom shapes using structural building blocks derived from experimentally verified repeat proteins. By combining building blocks with compatible interfaces, it is possible to rapidly build non-symmetric large structures (>1000 amino acids) that match three-dimensional geometric descriptions provided by the user. A run time of about 20min on a laptop computer for a 3000 amino acid structure makes Elfin accessible to users with limited computational resources. Protein structures with controlled geometry will allow the systematic study of the effect of spatial arrangement of enzymes and signaling molecules, and provide new scaffolds for functional nanomaterials. Copyright © 2017 Elsevier Inc. All rights reserved.

Surface and interface modification science and technology.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Park, J.-H.

1999-07-19

Surface modification of solids is of scientific and technological interest due to its significant benefits in a wide variety of applications. Various coatings applications such as corrosion protection and electrical insulators and conductors are required for proper engineering design based on geometrical relationships between interfaces and on thermodynamic/kinetic considerations for the development of surface modifications. This paper will explore three basic examples: the proton conductor BaCeO{sub 3}, high-temperature protective coatings, and epitaxial relationships between interfaces.

Automated classification of RNA 3D motifs and the RNA 3D Motif Atlas

PubMed Central

Petrov, Anton I.; Zirbel, Craig L.; Leontis, Neocles B.

2013-01-01

The analysis of atomic-resolution RNA three-dimensional (3D) structures reveals that many internal and hairpin loops are modular, recurrent, and structured by conserved non-Watson–Crick base pairs. Structurally similar loops define RNA 3D motifs that are conserved in homologous RNA molecules, but can also occur at nonhomologous sites in diverse RNAs, and which often vary in sequence. To further our understanding of RNA motif structure and sequence variability and to provide a useful resource for structure modeling and prediction, we present a new method for automated classification of internal and hairpin loop RNA 3D motifs and a new online database called the RNA 3D Motif Atlas. To classify the motif instances, a representative set of internal and hairpin loops is automatically extracted from a nonredundant list of RNA-containing PDB files. Their structures are compared geometrically, all-against-all, using the FR3D program suite. The loops are clustered into motif groups, taking into account geometric similarity and structural annotations and making allowance for a variable number of bulged bases. The automated procedure that we have implemented identifies all hairpin and internal loop motifs previously described in the literature. All motif instances and motif groups are assigned unique and stable identifiers and are made available in the RNA 3D Motif Atlas (http://rna.bgsu.edu/motifs), which is automatically updated every four weeks. The RNA 3D Motif Atlas provides an interactive user interface for exploring motif diversity and tools for programmatic data access. PMID:23970545

Tailored protein encapsulation into a DNA host using geometrically organized supramolecular interactions

PubMed Central

Sprengel, Andreas; Lill, Pascal; Stegemann, Pierre; Bravo-Rodriguez, Kenny; Schöneweiß, Elisa-C.; Merdanovic, Melisa; Gudnason, Daniel; Aznauryan, Mikayel; Gamrad, Lisa; Barcikowski, Stephan; Sanchez-Garcia, Elsa; Birkedal, Victoria; Gatsogiannis, Christos; Ehrmann, Michael; Saccà, Barbara

2017-01-01

The self-organizational properties of DNA have been used to realize synthetic hosts for protein encapsulation. However, current strategies of DNA–protein conjugation still limit true emulation of natural host–guest systems, whose formation relies on non-covalent bonds between geometrically matching interfaces. Here we report one of the largest DNA–protein complexes of semisynthetic origin held in place exclusively by spatially defined supramolecular interactions. Our approach is based on the decoration of the inner surface of a DNA origami hollow structure with multiple ligands converging to their corresponding binding sites on the protein surface with programmable symmetry and range-of-action. Our results demonstrate specific host–guest recognition in a 1:1 stoichiometry and selectivity for the guest whose size guarantees sufficient molecular diffusion preserving short intermolecular distances. DNA nanocontainers can be thus rationally designed to trap single guest molecules in their native form, mimicking natural strategies of molecular recognition and anticipating a new method of protein caging. PMID:28205515

Tailored protein encapsulation into a DNA host using geometrically organized supramolecular interactions

NASA Astrophysics Data System (ADS)

Sprengel, Andreas; Lill, Pascal; Stegemann, Pierre; Bravo-Rodriguez, Kenny; Schöneweiß, Elisa-C.; Merdanovic, Melisa; Gudnason, Daniel; Aznauryan, Mikayel; Gamrad, Lisa; Barcikowski, Stephan; Sanchez-Garcia, Elsa; Birkedal, Victoria; Gatsogiannis, Christos; Ehrmann, Michael; Saccà, Barbara

2017-02-01

The self-organizational properties of DNA have been used to realize synthetic hosts for protein encapsulation. However, current strategies of DNA-protein conjugation still limit true emulation of natural host-guest systems, whose formation relies on non-covalent bonds between geometrically matching interfaces. Here we report one of the largest DNA-protein complexes of semisynthetic origin held in place exclusively by spatially defined supramolecular interactions. Our approach is based on the decoration of the inner surface of a DNA origami hollow structure with multiple ligands converging to their corresponding binding sites on the protein surface with programmable symmetry and range-of-action. Our results demonstrate specific host-guest recognition in a 1:1 stoichiometry and selectivity for the guest whose size guarantees sufficient molecular diffusion preserving short intermolecular distances. DNA nanocontainers can be thus rationally designed to trap single guest molecules in their native form, mimicking natural strategies of molecular recognition and anticipating a new method of protein caging.

The geometrical structure of quantum theory as a natural generalization of information geometry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reginatto, Marcel

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 usingmore » geometrical quantities. This suggests that quantum theory has its roots in information geometry.« less

Effects of Corrugated Temperature Sheets on Optical Propagation along Quasi-Horizontal Paths in the Stably Stratified Atmosphere

DTIC Science & Technology

2015-12-11

diameter) are consistent with theoretical predictions based on Taylor’s frozen- turbulence hypothesis and the geometrical - optics approximation. Short...theoretical predictions based on Taylor’s frozen- turbulence hypothesis and the geometrical - optics approximation. Short-term (less than a few seconds... turbulent , quasi-horizontal interfaces, or “sheets”. Collocated in- situ and optical field measurements conducted in the atmospheric surface layer

GUI for Coordinate Measurement of an Image for the Estimation of Geometric Distortion of an Opto-electronic Display System

NASA Astrophysics Data System (ADS)

Saini, Surender Singh; Sardana, Harish Kumar; Pattnaik, Shyam Sundar

2017-06-01

Conventional image editing software in combination with other techniques are not only difficult to apply to an image but also permits a user to perform some basic functions one at a time. However, image processing algorithms and photogrammetric systems are developed in the recent past for real-time pattern recognition applications. A graphical user interface (GUI) is developed which can perform multiple functions simultaneously for the analysis and estimation of geometric distortion in an image with reference to the corresponding distorted image. The GUI measure, record, and visualize the performance metric of X/Y coordinates of one image over the other. The various keys and icons provided in the utility extracts the coordinates of distortion free reference image and the image with geometric distortion. The error between these two corresponding points gives the measure of distortion and also used to evaluate the correction parameters for image distortion. As the GUI interface minimizes human interference in the process of geometric correction, its execution just requires use of icons and keys provided in the utility; this technique gives swift and accurate results as compared to other conventional methods for the measurement of the X/Y coordinates of an image.

Finite-deformation phase-field chemomechanics for multiphase, multicomponent solids

NASA Astrophysics Data System (ADS)

Svendsen, Bob; Shanthraj, Pratheek; Raabe, Dierk

2018-03-01

The purpose of this work is the development of a framework for the formulation of geometrically non-linear inelastic chemomechanical models for a mixture of multiple chemical components diffusing among multiple transforming solid phases. The focus here is on general model formulation. No specific model or application is pursued in this work. To this end, basic balance and constitutive relations from non-equilibrium thermodynamics and continuum mixture theory are combined with a phase-field-based description of multicomponent solid phases and their interfaces. Solid phase modeling is based in particular on a chemomechanical free energy and stress relaxation via the evolution of phase-specific concentration fields, order-parameter fields (e.g., related to chemical ordering, structural ordering, or defects), and local internal variables. At the mixture level, differences or contrasts in phase composition and phase local deformation in phase interface regions are treated as mixture internal variables. In this context, various phase interface models are considered. In the equilibrium limit, phase contrasts in composition and local deformation in the phase interface region are determined via bulk energy minimization. On the chemical side, the equilibrium limit of the current model formulation reduces to a multicomponent, multiphase, generalization of existing two-phase binary alloy interface equilibrium conditions (e.g., KKS). On the mechanical side, the equilibrium limit of one interface model considered represents a multiphase generalization of Reuss-Sachs conditions from mechanical homogenization theory. Analogously, other interface models considered represent generalizations of interface equilibrium conditions consistent with laminate and sharp-interface theory. In the last part of the work, selected existing models are formulated within the current framework as special cases and discussed in detail.

A Theoretical Study of Cold Air Damming.

NASA Astrophysics Data System (ADS)

Xu, Qin

1990-12-01

The dynamics of cold air damming are examined analytically with a two-layer steady state model. The upper layer is a warm and saturated cross-mountain (easterly or southeasterly onshore) flow. The lower layer is a cold mountain-parallel (northerly) jet trapped on the windward (eastern) side of the mountain. The interface between the two layers represents a coastal front-a sloping inversion layer coupling the trapped cold dome with the warm onshore flow above through pressure continuity.An analytical expression is obtained for the inviscid upper-layer flow with hydrostatic and moist adiabatic approximations. Blackadar's PBL parameterization of eddy viscosity is used in the lower-layer equations. Solutions for the mountain-parallel jet and its associated secondary transverse circulation are obtained by expanding asymptotically upon a small parameter proportional to the square root of the inertial aspect ratio-the ratio between the mountain height and the radius of inertial oscillation. The geometric shape of the sloping interface is solved numerically from a differential-integral equation derived from the pressure continuity condition imposed at the interface.The observed flow structures and force balances of cold air damming events are produced qualitatively by the model. In the cold dome the mountain-parallel jet is controlled by the competition between the mountain-parallel pressure gradient and friction: the jet is stronger with smoother surfaces, higher mountains, and faster mountain-normal geostrophic winds. In the mountain-normal direction the vertically averaged force balance in the cold dome is nearly geostrophic and controls the geometric shape of the cold dome. The basic mountain-normal pressure gradient generated in the cold dome by the negative buoyancy distribution tends to flatten the sloping interface and expand the cold dome upstream against the mountain-normal pressure gradient (produced by the upper-layer onshore wind) and Coriolis force (induced by the lower-layer mountain-parallel jet). It is found that the interface slope increases and the cold dome shrinks as the Froude number and/or upstream mountain-parallel geostrophic wind increase, or as the Rossby number, upper-layer depth, and/or surface roughness length decrease, and vice versa. The cold dome will either vanish or not be in a steady state if the Froude number is large enough or the roughness length gets too small. The theoretical findings are explained physically based on detailed analyses of the force balance along the inversion interface.

An object oriented implementation of the Yeadon human inertia model

PubMed Central

Dembia, Christopher; Moore, Jason K.; Hubbard, Mont

2015-01-01

We present an open source software implementation of a popular mathematical method developed by M.R. Yeadon for calculating the body and segment inertia parameters of a human body. The software is written in a high level open source language and provides three interfaces for manipulating the data and the model: a Python API, a command-line user interface, and a graphical user interface. Thus the software can fit into various data processing pipelines and requires only simple geometrical measures as input. PMID:25717365

An object oriented implementation of the Yeadon human inertia model.

PubMed

Dembia, Christopher; Moore, Jason K; Hubbard, Mont

2014-01-01

We present an open source software implementation of a popular mathematical method developed by M.R. Yeadon for calculating the body and segment inertia parameters of a human body. The software is written in a high level open source language and provides three interfaces for manipulating the data and the model: a Python API, a command-line user interface, and a graphical user interface. Thus the software can fit into various data processing pipelines and requires only simple geometrical measures as input.

On the Accuracy Potential in Underwater/Multimedia Photogrammetry

PubMed Central

Maas, Hans-Gerd

2015-01-01

Underwater applications of photogrammetric measurement techniques usually need to deal with multimedia photogrammetry aspects, which are characterized by the necessity of handling optical rays that are refracted at interfaces between optical media with different refractive indices according to Snell’s Law. This so-called multimedia geometry has to be incorporated into geometric models in order to achieve correct measurement results. The paper shows a flexible yet strict geometric model for the handling of refraction effects on the optical path, which can be implemented as a module into photogrammetric standard tools such as spatial resection, spatial intersection, bundle adjustment or epipolar line computation. The module is especially well suited for applications, where an object in water is observed by cameras in air through one or more planar glass interfaces, as it allows for some simplifications here. In the second part of the paper, several aspects, which are relevant for an assessment of the accuracy potential in underwater/multimedia photogrammetry, are discussed. These aspects include network geometry and interface planarity issues as well as effects caused by refractive index variations and dispersion and diffusion under water. All these factors contribute to a rather significant degradation of the geometric accuracy potential in underwater/multimedia photogrammetry. In practical experiments, a degradation of the quality of results by a factor two could be determined under relatively favorable conditions. PMID:26213942

Fast Solvers for Moving Material Interfaces

DTIC Science & Technology

2008-01-01

interface method—with the semi-Lagrangian contouring method developed in References [16–20]. We are now finalizing portable C / C ++ codes for fast adaptive ...stepping scheme couples a CIR predictor with a trapezoidal corrector using the velocity evaluated from the CIR approximation. It combines the...formula with efficient geometric algorithms and fast accurate contouring techniques. A modular adaptive implementation with fast new geometry modules

A level set method for determining critical curvatures for drainage and imbibition.

PubMed

Prodanović, Masa; Bryant, Steven L

2006-12-15

An accurate description of the mechanics of pore level displacement of immiscible fluids could significantly improve the predictions from pore network models of capillary pressure-saturation curves, interfacial areas and relative permeability in real porous media. If we assume quasi-static displacement, at constant pressure and surface tension, pore scale interfaces are modeled as constant mean curvature surfaces, which are not easy to calculate. Moreover, the extremely irregular geometry of natural porous media makes it difficult to evaluate surface curvature values and corresponding geometric configurations of two fluids. Finally, accounting for the topological changes of the interface, such as splitting or merging, is nontrivial. We apply the level set method for tracking and propagating interfaces in order to robustly handle topological changes and to obtain geometrically correct interfaces. We describe a simple but robust model for determining critical curvatures for throat drainage and pore imbibition. The model is set up for quasi-static displacements but it nevertheless captures both reversible and irreversible behavior (Haines jump, pore body imbibition). The pore scale grain boundary conditions are extracted from model porous media and from imaged geometries in real rocks. The method gives quantitative agreement with measurements and with other theories and computational approaches.

Three-dimensional vertical Si nanowire MOS capacitor model structure for the study of electrical versus geometrical Si nanowire characteristics

NASA Astrophysics Data System (ADS)

Hourdakis, E.; Casanova, A.; Larrieu, G.; Nassiopoulou, A. G.

2018-05-01

Three-dimensional (3D) Si surface nanostructuring is interesting towards increasing the capacitance density of a metal-oxidesemiconductor (MOS) capacitor, while keeping reduced footprint for miniaturization. Si nanowires (SiNWs) can be used in this respect. With the aim of understanding the electrical versus geometrical characteristics of such capacitors, we fabricated and studied a MOS capacitor with highly ordered arrays of vertical Si nanowires of different lengths and thermal silicon oxide dielectric, in comparison to similar flat MOS capacitors. The high homogeneity and ordering of the SiNWs allowed the determination of the single SiNW capacitance and intrinsic series resistance, as well as other electrical characteristics (density of interface states, flat-band voltage and leakage current) in relation to the geometrical characteristics of the SiNWs. The SiNW capacitors demonstrated increased capacitance density compared to the flat case, while maintaining a cutoff frequency above 1 MHz, much higher than in other reports in the literature. Finally, our model system has been shown to constitute an excellent platform for the study of SiNW capacitors with either grown or deposited dielectrics, as for example high-k dielectrics for further increasing the capacitance density. This will be the subject of future work.

AlphaSpace: Fragment-Centric Topographical Mapping To Target Protein–Protein Interaction Interfaces

PubMed Central

2016-01-01

Inhibition of protein–protein interactions (PPIs) is emerging as a promising therapeutic strategy despite the difficulty in targeting such interfaces with drug-like small molecules. PPIs generally feature large and flat binding surfaces as compared to typical drug targets. These features pose a challenge for structural characterization of the surface using geometry-based pocket-detection methods. An attractive mapping strategy—that builds on the principles of fragment-based drug discovery (FBDD)—is to detect the fragment-centric modularity at the protein surface and then characterize the large PPI interface as a set of localized, fragment-targetable interaction regions. Here, we introduce AlphaSpace, a computational analysis tool designed for fragment-centric topographical mapping (FCTM) of PPI interfaces. Our approach uses the alpha sphere construct, a geometric feature of a protein’s Voronoi diagram, to map out concave interaction space at the protein surface. We introduce two new features—alpha-atom and alpha-space—and the concept of the alpha-atom/alpha-space pair to rank pockets for fragment-targetability and to facilitate the evaluation of pocket/fragment complementarity. The resulting high-resolution interfacial map of targetable pocket space can be used to guide the rational design and optimization of small molecule or biomimetic PPI inhibitors. PMID:26225450

Rapid Prototyping of Polymeric Nanopillars by 3D Direct Laser Writing for Controlling Cell Behavior.

PubMed

Buch-Månson, Nina; Spangenberg, Arnaud; Gomez, Laura Piedad Chia; Malval, Jean-Pierre; Soppera, Olivier; Martinez, Karen L

2017-08-23

Mammalian cells have been widely shown to respond to nano- and microtopography that mimics the extracellular matrix. Synthetic nano- and micron-sized structures are therefore of great interest in the field of tissue engineering, where polymers are particularly attractive due to excellent biocompatibility and versatile fabrication methods. Ordered arrays of polymeric pillars provide a controlled topographical environment to study and manipulate cells, but processing methods are typically either optimized for the nano- or microscale. Here, we demonstrate polymeric nanopillar (NP) fabrication using 3D direct laser writing (3D DLW), which offers a rapid prototyping across both size regimes. The NPs are interfaced with NIH3T3 cells and the effect of tuning geometrical parameters of the NP array is investigated. Cells are found to adhere on a wide range of geometries, but the interface depends on NP density and length. The Cell Interface with Nanostructure Arrays (CINA) model is successfully extended to predict the type of interface formed on different NP geometries, which is found to correlate with the efficiency of cell alignment along the NPs. The combination of the CINA model with the highly versatile 3D DLW fabrication thus holds the promise of improved design of polymeric NP arrays for controlling cell growth.

Visualization of the tire-soil interaction area by means of ObjectARX programming interface

NASA Astrophysics Data System (ADS)

Mueller, W.; Gruszczyński, M.; Raba, B.; Lewicki, A.; Przybył, K.; Zaborowicz, M.; Koszela, K.; Boniecki, P.

2014-04-01

The process of data visualization, important for their analysis, becomes problematic when large data sets generated via computer simulations are available. This problem concerns, among others, the models that describe the geometry of tire-soil interaction. For the purpose of a graphical representation of this area and implementation of various geometric calculations the authors have developed a plug-in application for AutoCAD, based on the latest technologies, including ObjectARX, LINQ and the use of Visual Studio platform. Selected programming tools offer a wide variety of IT structures that enable data visualization and data analysis and are important e.g. in model verification.

Architecture with GIDEON, A Program for Design in Structural DNA Nanotechnology

PubMed Central

Birac, Jeffrey J.; Sherman, William B.; Kopatsch, Jens; Constantinou, Pamela E.; Seeman, Nadrian C.

2012-01-01

We present geometry based design strategies for DNA nanostructures. The strategies have been implemented with GIDEON – a Graphical Integrated Development Environment for OligoNucleotides. GIDEON has a highly flexible graphical user interface that facilitates the development of simple yet precise models, and the evaluation of strains therein. Models are built on a simple model of undistorted B-DNA double-helical domains. Simple point and click manipulations of the model allow the minimization of strain in the phosphate-backbone linkages between these domains and the identification of any steric clashes that might occur as a result. Detailed analysis of 3D triangles yields clear predictions of the strains associated with triangles of different sizes. We have carried out experiments that confirm that 3D triangles form well only when their geometrical strain is less than 4% deviation from the estimated relaxed structure. Thus geometry-based techniques alone, without energetic considerations, can be used to explain general trends in DNA structure formation. We have used GIDEON to build detailed models of double crossover and triple crossover molecules, evaluating the non-planarity associated with base tilt and junction mis-alignments. Computer modeling using a graphical user interface overcomes the limited precision of physical models for larger systems, and the limited interaction rate associated with earlier, command-line driven software. PMID:16630733

A special form of SPD covariance matrix for interpretation and visualization of data manipulated with Riemannian geometry

NASA Astrophysics Data System (ADS)

Congedo, Marco; Barachant, Alexandre

2015-01-01

Currently the Riemannian geometry of symmetric positive definite (SPD) matrices is gaining momentum as a powerful tool in a wide range of engineering applications such as image, radar and biomedical data signal processing. If the data is not natively represented in the form of SPD matrices, typically we may summarize them in such form by estimating covariance matrices of the data. However once we manipulate such covariance matrices on the Riemannian manifold we lose the representation in the original data space. For instance, we can evaluate the geometric mean of a set of covariance matrices, but not the geometric mean of the data generating the covariance matrices, the space of interest in which the geometric mean can be interpreted. As a consequence, Riemannian information geometry is often perceived by non-experts as a "black-box" tool and this perception prevents a wider adoption in the scientific community. Hereby we show that we can overcome this limitation by constructing a special form of SPD matrix embedding both the covariance structure of the data and the data itself. Incidentally, whenever the original data can be represented in the form of a generic data matrix (not even square), this special SPD matrix enables an exhaustive and unique description of the data up to second-order statistics. This is achieved embedding the covariance structure of both the rows and columns of the data matrix, allowing naturally a wide range of possible applications and bringing us over and above just an interpretability issue. We demonstrate the method by manipulating satellite images (pansharpening) and event-related potentials (ERPs) of an electroencephalography brain-computer interface (BCI) study. The first example illustrates the effect of moving along geodesics in the original data space and the second provides a novel estimation of ERP average (geometric mean), showing that, in contrast to the usual arithmetic mean, this estimation is robust to outliers. In conclusion, we are able to show that the Riemannian concepts of distance, geometric mean, moving along a geodesic, etc. can be readily transposed into a generic data space, whatever this data space represents.

Sensitive singular-phase optical detection without phase measurements with Tamm plasmons.

PubMed

Boriskina, Svetlana V; Tsurimaki, Yoichiro

2018-06-06

Spectrally-tailored interactions of light with material interfaces offer many exciting applications in sensing, photo-detection, and optical energy conversion. In particular, complete suppression of light reflectance at select frequencies accompanied by sharp phase variations in the reflected signal forms the basis for the development of ultra-sensitive singular-phase optical detection schemes such as Brewster and surface plasmon interferometry. However, both the Brewster effect and surface-plasmon-mediated absorption on planar interfaces are limited to one polarization of the incident light and oblique excitation angles, and may have limited bandwidth dictated by the material dielectric index and plasma frequency. To alleviate these limitations, we design narrow-band super-absorbers composed of plasmonic materials embedded into dielectric photonic nanostructures with topologically-protected interfacial Tamm plasmon states. These structures have planar geometry and do not require nanopatterning to achieve perfect absorption of both polarizations of the incident light in a wide range of incident angles, including the normal incidence. Their absorption lines are tunable across a very broad spectral range via engineering of the photon bandstructure of the dielectric photonic nanostructures to achieve reversal of the geometrical phase across the interface with the plasmonic absorber. We outline the design strategy to achieve perfect absorptance in Tamm structures with dissipative losses via conjugate impedance matching. We further demonstrate via modeling how these structures can be engineered to support sharp asymmetric amplitude resonances, which can be used to improve the sensitivity of optical sensors in the amplitude-only detection scheme that does not require use of bulky and expensive ellipsometry equipment.

Sensitive singular-phase optical detection without phase measurements with Tamm plasmons

NASA Astrophysics Data System (ADS)

Boriskina, Svetlana V.; Tsurimaki, Yoichiro

2018-06-01

Spectrally-tailored interactions of light with material interfaces offer many exciting applications in sensing, photo-detection, and optical energy conversion. In particular, complete suppression of light reflectance at select frequencies accompanied by sharp phase variations in the reflected signal forms the basis for the development of ultra-sensitive singular-phase optical detection schemes such as Brewster and surface plasmon interferometry. However, both the Brewster effect and surface-plasmon-mediated absorption on planar interfaces are limited to one polarization of the incident light and oblique excitation angles, and may have limited bandwidth dictated by the material dielectric index and plasma frequency. To alleviate these limitations, we design narrow-band super-absorbers composed of plasmonic materials embedded into dielectric photonic nanostructures with topologically-protected interfacial Tamm plasmon states. These structures have planar geometry and do not require nanopatterning to achieve perfect absorption of both polarizations of the incident light in a wide range of incident angles, including the normal incidence. Their absorption lines are tunable across a very broad spectral range via engineering of the photon bandstructure of the dielectric photonic nanostructures to achieve reversal of the geometrical phase across the interface with the plasmonic absorber. We outline the design strategy to achieve perfect absorptance in Tamm structures with dissipative losses via conjugate impedance matching. We further demonstrate via modeling how these structures can be engineered to support sharp asymmetric amplitude resonances, which can be used to improve the sensitivity of optical sensors in the amplitude-only detection scheme that does not require use of bulky and expensive ellipsometry equipment.

Specific noncovalent interactions at protein-ligand interface: implications for rational drug design.

PubMed

Zhou, P; Huang, J; Tian, F

2012-01-01

Specific noncovalent interactions that are indicative of attractive, directional intermolecular forces have always been of key interest to medicinal chemists in their search for the "glue" that holds drugs and their targets together. With the rapid increase in the number of solved biomolecular structures as well as the performance enhancement of computer hardware and software in recent years, it is now possible to give more comprehensive insight into the geometrical characteristics and energetic landscape of certain sophisticated noncovalent interactions present at the binding interface of protein receptors and small ligands based on accumulated knowledge gaining from the combination of two quite disparate but complementary approaches: crystallographic data analysis and quantum-mechanical ab initio calculation. In this perspective, we survey massive body of published works relating to structural characterization and theoretical investigation of three kinds of strong, specific, direct, enthalpy-driven intermolecular forces, including hydrogen bond, halogen bond and salt bridge, involved in the formation of protein-ligand complex architecture in order to characterize their biological functions in conferring affinity and specificity for ligand recognition by host protein. In particular, the biomedical implications of raised knowledge are discussed with respect to potential applications in rational drug design.

IAC - INTEGRATED ANALYSIS CAPABILITY

NASA Technical Reports Server (NTRS)

Frisch, H. P.

1994-01-01

The objective of the Integrated Analysis Capability (IAC) system is to provide a highly effective, interactive analysis tool for the integrated design of large structures. With the goal of supporting the unique needs of engineering analysis groups concerned with interdisciplinary problems, IAC was developed to interface programs from the fields of structures, thermodynamics, controls, and system dynamics with an executive system and database to yield a highly efficient multi-disciplinary system. Special attention is given to user requirements such as data handling and on-line assistance with operational features, and the ability to add new modules of the user's choice at a future date. IAC contains an executive system, a data base, general utilities, interfaces to various engineering programs, and a framework for building interfaces to other programs. IAC has shown itself to be effective in automatic data transfer among analysis programs. IAC 2.5, designed to be compatible as far as possible with Level 1.5, contains a major upgrade in executive and database management system capabilities, and includes interfaces to enable thermal, structures, optics, and control interaction dynamics analysis. The IAC system architecture is modular in design. 1) The executive module contains an input command processor, an extensive data management system, and driver code to execute the application modules. 2) Technical modules provide standalone computational capability as well as support for various solution paths or coupled analyses. 3) Graphics and model generation interfaces are supplied for building and viewing models. Advanced graphics capabilities are provided within particular analysis modules such as INCA and NASTRAN. 4) Interface modules provide for the required data flow between IAC and other modules. 5) User modules can be arbitrary executable programs or JCL procedures with no pre-defined relationship to IAC. 6) Special purpose modules are included, such as MIMIC (Model Integration via Mesh Interpolation Coefficients), which transforms field values from one model to another; LINK, which simplifies incorporation of user specific modules into IAC modules; and DATAPAC, the National Bureau of Standards statistical analysis package. The IAC database contains structured files which provide a common basis for communication between modules and the executive system, and can contain unstructured files such as NASTRAN checkpoint files, DISCOS plot files, object code, etc. The user can define groups of data and relations between them. A full data manipulation and query system operates with the database. The current interface modules comprise five groups: 1) Structural analysis - IAC contains a NASTRAN interface for standalone analysis or certain structural/control/thermal combinations. IAC provides enhanced structural capabilities for normal modes and static deformation analysis via special DMAP sequences. IAC 2.5 contains several specialized interfaces from NASTRAN in support of multidisciplinary analysis. 2) Thermal analysis - IAC supports finite element and finite difference techniques for steady state or transient analysis. There are interfaces for the NASTRAN thermal analyzer, SINDA/SINFLO, and TRASYS II. FEMNET, which converts finite element structural analysis models to finite difference thermal analysis models, is also interfaced with the IAC database. 3) System dynamics - The DISCOS simulation program which allows for either nonlinear time domain analysis or linear frequency domain analysis, is fully interfaced to the IAC database management capability. 4) Control analysis - Interfaces for the ORACLS, SAMSAN, NBOD2, and INCA programs allow a wide range of control system analyses and synthesis techniques. Level 2.5 includes EIGEN, which provides tools for large order system eigenanalysis, and BOPACE, which allows for geometric capabilities and finite element analysis with nonlinear material. Also included in IAC level 2.5 is SAMSAN 3.1, an engineering analysis program which contains a general purpose library of over 600 subroutin

Multiscale Path Metrics for the Analysis of Discrete Geometric Structures

DTIC Science & Technology

2017-11-30

Report: Multiscale Path Metrics for the Analysis of Discrete Geometric Structures The views, opinions and/or findings contained in this report are those...Analysis of Discrete Geometric Structures Report Term: 0-Other Email: tomasi@cs.duke.edu Distribution Statement: 1-Approved for public release

Depletion zones and crystallography on pinched spheres

NASA Astrophysics Data System (ADS)

Chen, Jingyuan; Xing, Xiangjun; Yao, Zhenwei

2018-03-01

Understanding the interplay between ordered structures and substrate curvature is an interesting problem with versatile applications, including functionalization of charged supramolecular surfaces and modern microfluidic technologies. In this work, we investigate the two-dimensional packing structures of charged particles confined on a pinched sphere. By continuously pinching the sphere, we observe cleavage of elongated scars into pleats, proliferation of disclinations, and subsequently, emergence of a depletion zone at the negatively curved waist that is completely void of particles. We systematically study the geometrics and energetics of the depletion zone, and reveal its physical origin as a finite size effect, due to the interplay between Coulomb repulsion and concave geometry of the pinched sphere. These results further our understanding of crystallography on curved surfaces, and have implications in design and manipulation of charged, deformable interfaces in various applications.

Molecular Architecture of the Retroviral Capsid.

PubMed

Perilla, Juan R; Gronenborn, Angela M

2016-05-01

Retroviral capsid cores are proteinaceous containers that self-assemble to encase the viral genome and a handful of proteins that promote infection. Their function is to protect and aid in the delivery of viral genes to the nucleus of the host, and, in many cases, infection pathways are influenced by capsid-cellular interactions. From a mathematical perspective, capsid cores are polyhedral cages and, as such, follow well-defined geometric rules. However, marked morphological differences in shapes exist, depending on virus type. Given the specific roles of capsid in the viral life cycle, the availability of detailed molecular structures, particularly at assembly interfaces, opens novel avenues for targeted drug development against these pathogens. Here, we summarize recent advances in the structure and understanding of retroviral capsid, with particular emphasis on assemblies and the capsid cores. Copyright © 2016 Elsevier Ltd. All rights reserved.

Piezo-tunnel effect in Al/Al2O3/Al junctions elaborated by atomic layer deposition

NASA Astrophysics Data System (ADS)

Rafael, R.; Puyoo, E.; Malhaire, C.

2017-11-01

In this work, the electrical transport in Al/Al2O3/Al junctions under mechanical stress is investigated in the perspective to use them as strain sensors. The metal/insulator/metal junctions are elaborated with a low temperature process (≤200 °C) fully compatible with CMOS back-end-of-line. The conduction mechanism in the structure is found to be Fowler-Nordheim tunneling, and efforts are made to extract the relevant physical parameters. Gauge factors up to -32.5 were found in the fabricated devices under tensile stress. Finally, theoretical mechanical considerations give strong evidence that strain sensitivity in Al/Al2O3/Al structures originates not only from geometrical deformations but also from the variation of interface barrier height and/or effective electronic mass in the tunneling oxide layer.

System and Method for Wirelessly Determining Fluid Volume

NASA Technical Reports Server (NTRS)

Woodard, Stanley E. (Inventor); Taylor, Bryant D. (Inventor)

2009-01-01

A system and method are provided for determining the volume of a fluid in container. Sensors are positioned at distinct locations in a container of a fluid. Each sensor is sensitive to an interface defined by the top surface of the fluid. Interfaces associated with at least three of the sensors are determined and used to find the volume of the fluid in the container in a geometric process.

User's manual for GAMNAS: Geometric and Material Nonlinear Analysis of Structures

NASA Technical Reports Server (NTRS)

Whitcomb, J. D.; Dattaguru, B.

1984-01-01

GAMNAS (Geometric and Material Nonlinear Analysis of Structures) is a two dimensional finite-element stress analysis program. Options include linear, geometric nonlinear, material nonlinear, and combined geometric and material nonlinear analysis. The theory, organization, and use of GAMNAS are described. Required input data and results for several sample problems are included.

The GPRIME approach to finite element modeling

NASA Technical Reports Server (NTRS)

Wallace, D. R.; Mckee, J. H.; Hurwitz, M. M.

1983-01-01

GPRIME, an interactive modeling system, runs on the CDC 6000 computers and the DEC VAX 11/780 minicomputer. This system includes three components: (1) GPRIME, a user friendly geometric language and a processor to translate that language into geometric entities, (2) GGEN, an interactive data generator for 2-D models; and (3) SOLIDGEN, a 3-D solid modeling program. Each component has a computer user interface of an extensive command set. All of these programs make use of a comprehensive B-spline mathematics subroutine library, which can be used for a wide variety of interpolation problems and other geometric calculations. Many other user aids, such as automatic saving of the geometric and finite element data bases and hidden line removal, are available. This interactive finite element modeling capability can produce a complete finite element model, producing an output file of grid and element data.

Geometric phase topology in weak measurement

NASA Astrophysics Data System (ADS)

Samlan, C. T.; Viswanathan, Nirmal K.

2017-12-01

The geometric phase visualization proposed by Bhandari (R Bhandari 1997 Phys. Rep. 281 1-64) in the ellipticity-ellipse orientation basis of the polarization ellipse of light is implemented to understand the geometric aspects of weak measurement. The weak interaction of a pre-selected state, acheived via spin-Hall effect of light (SHEL), results in a spread in the polarization ellipticity (η) or ellipse orientation (χ) depending on the resulting spatial or angular shift, respectively. The post-selection leads to the projection of the η spread in the complementary χ basis results in the appearance of a geometric phase with helical phase topology in the η - χ parameter space. By representing the weak measurement on the Poincaré sphere and using Jones calculus, the complex weak value and the geometric phase topology are obtained. This deeper understanding of the weak measurement process enabled us to explore the techniques’ capabilities maximally, as demonstrated via SHEL in two examples—external reflection at glass-air interface and transmission through a tilted half-wave plate.

On a generalized laminate theory with application to bending, vibration, and delamination buckling in composite laminates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barbero, E.J.

1989-01-01

In this study, a computational model for accurate analysis of composite laminates and laminates with including delaminated interfaces is developed. An accurate prediction of stress distributions, including interlaminar stresses, is obtained by using the Generalized Laminate Plate Theory of Reddy in which layer-wise linear approximation of the displacements through the thickness is used. Analytical as well as finite-element solutions of the theory are developed for bending and vibrations of laminated composite plates for the linear theory. Geometrical nonlinearity, including buckling and postbuckling are included and used to perform stress analysis of laminated plates. A general two dimensional theory of laminatedmore » cylindrical shells is also developed in this study. Geometrical nonlinearity and transverse compressibility are included. Delaminations between layers of composite plates are modelled by jump discontinuity conditions at the interfaces. The theory includes multiple delaminations through the thickness. Geometric nonlinearity is included to capture layer buckling. The strain energy release rate distribution along the boundary of delaminations is computed by a novel algorithm. The computational models presented herein are accurate for global behavior and particularly appropriate for the study of local effects.« less

URS DataBase: universe of RNA structures and their motifs.

PubMed

Baulin, Eugene; Yacovlev, Victor; Khachko, Denis; Spirin, Sergei; Roytberg, Mikhail

2016-01-01

The Universe of RNA Structures DataBase (URSDB) stores information obtained from all RNA-containing PDB entries (2935 entries in October 2015). The content of the database is updated regularly. The database consists of 51 tables containing indexed data on various elements of the RNA structures. The database provides a web interface allowing user to select a subset of structures with desired features and to obtain various statistical data for a selected subset of structures or for all structures. In particular, one can easily obtain statistics on geometric parameters of base pairs, on structural motifs (stems, loops, etc.) or on different types of pseudoknots. The user can also view and get information on an individual structure or its selected parts, e.g. RNA-protein hydrogen bonds. URSDB employs a new original definition of loops in RNA structures. That definition fits both pseudoknot-free and pseudoknotted secondary structures and coincides with the classical definition in case of pseudoknot-free structures. To our knowledge, URSDB is the first database supporting searches based on topological classification of pseudoknots and on extended loop classification.Database URL: http://server3.lpm.org.ru/urs/. © The Author(s) 2016. Published by Oxford University Press.

URS DataBase: universe of RNA structures and their motifs

PubMed Central

Baulin, Eugene; Yacovlev, Victor; Khachko, Denis; Spirin, Sergei; Roytberg, Mikhail

2016-01-01

The Universe of RNA Structures DataBase (URSDB) stores information obtained from all RNA-containing PDB entries (2935 entries in October 2015). The content of the database is updated regularly. The database consists of 51 tables containing indexed data on various elements of the RNA structures. The database provides a web interface allowing user to select a subset of structures with desired features and to obtain various statistical data for a selected subset of structures or for all structures. In particular, one can easily obtain statistics on geometric parameters of base pairs, on structural motifs (stems, loops, etc.) or on different types of pseudoknots. The user can also view and get information on an individual structure or its selected parts, e.g. RNA–protein hydrogen bonds. URSDB employs a new original definition of loops in RNA structures. That definition fits both pseudoknot-free and pseudoknotted secondary structures and coincides with the classical definition in case of pseudoknot-free structures. To our knowledge, URSDB is the first database supporting searches based on topological classification of pseudoknots and on extended loop classification. Database URL: http://server3.lpm.org.ru/urs/ PMID:27242032

Differential segregation in a cell-cell contact interface: the dynamics of the immunological synapse.

PubMed Central

Burroughs, Nigel John; Wülfing, Christoph

2002-01-01

Receptor-ligand couples in the cell-cell contact interface between a T cell and an antigen-presenting cell form distinct geometric patterns and undergo spatial rearrangement within the contact interface. Spatial segregation of the antigen and adhesion receptors occurs within seconds of contact, central aggregation of the antigen receptor then occurring over 1-5 min. This structure, called the immunological synapse, is becoming a paradigm for localized signaling. However, the mechanisms driving its formation, in particular spatial segregation, are currently not understood. With a reaction diffusion model incorporating thermodynamics, elasticity, and reaction kinetics, we examine the hypothesis that differing bond lengths (extracellular domain size) is the driving force behind molecular segregation. We derive two key conditions necessary for segregation: a thermodynamic criterion on the effective bond elasticity and a requirement for the seeding/nucleation of domains. Domains have a minimum length scale and will only spontaneously coalesce/aggregate if the contact area is small or the membrane relaxation distance large. Otherwise, differential attachment of receptors to the cytoskeleton is required for central aggregation. Our analysis indicates that differential bond lengths have a significant effect on synapse dynamics, i.e., there is a significant contribution to the free energy of the interaction, suggesting that segregation by differential bond length is important in cell-cell contact interfaces and the immunological synapse. PMID:12324401

Natural Language Based Multimodal Interface for UAV Mission Planning

NASA Technical Reports Server (NTRS)

Chandarana, Meghan; Meszaros, Erica L.; Trujillo, Anna; Allen, B. Danette

2017-01-01

As the number of viable applications for unmanned aerial vehicle (UAV) systems increases at an exponential rate, interfaces that reduce the reliance on highly skilled engineers and pilots must be developed. Recent work aims to make use of common human communication modalities such as speech and gesture. This paper explores a multimodal natural language interface that uses a combination of speech and gesture input modalities to build complex UAV flight paths by defining trajectory segment primitives. Gesture inputs are used to define the general shape of a segment while speech inputs provide additional geometric information needed to fully characterize a trajectory segment. A user study is conducted in order to evaluate the efficacy of the multimodal interface.

Differential Geometry Based Multiscale Models

PubMed Central

Wei, Guo-Wei

2010-01-01

Large chemical and biological systems such as fuel cells, ion channels, molecular motors, and viruses are of great importance to the scientific community and public health. Typically, these complex systems in conjunction with their aquatic environment pose a fabulous challenge to theoretical description, simulation, and prediction. In this work, we propose a differential geometry based multiscale paradigm to model complex macromolecular systems, and to put macroscopic and microscopic descriptions on an equal footing. In our approach, the differential geometry theory of surfaces and geometric measure theory are employed as a natural means to couple the macroscopic continuum mechanical description of the aquatic environment with the microscopic discrete atom-istic description of the macromolecule. Multiscale free energy functionals, or multiscale action functionals are constructed as a unified framework to derive the governing equations for the dynamics of different scales and different descriptions. Two types of aqueous macromolecular complexes, ones that are near equilibrium and others that are far from equilibrium, are considered in our formulations. We show that generalized Navier–Stokes equations for the fluid dynamics, generalized Poisson equations or generalized Poisson–Boltzmann equations for electrostatic interactions, and Newton's equation for the molecular dynamics can be derived by the least action principle. These equations are coupled through the continuum-discrete interface whose dynamics is governed by potential driven geometric flows. Comparison is given to classical descriptions of the fluid and electrostatic interactions without geometric flow based micro-macro interfaces. The detailed balance of forces is emphasized in the present work. We further extend the proposed multiscale paradigm to micro-macro analysis of electrohydrodynamics, electrophoresis, fuel cells, and ion channels. We derive generalized Poisson–Nernst–Planck equations that are coupled to generalized Navier–Stokes equations for fluid dynamics, Newton's equation for molecular dynamics, and potential and surface driving geometric flows for the micro-macro interface. For excessively large aqueous macromolecular complexes in chemistry and biology, we further develop differential geometry based multiscale fluid-electro-elastic models to replace the expensive molecular dynamics description with an alternative elasticity formulation. PMID:20169418

Simplified and refined finite element approaches for determining stresses and internal forces in geometrically nonlinear structural analysis

NASA Technical Reports Server (NTRS)

Robinson, J. C.

1979-01-01

Two methods for determining stresses and internal forces in geometrically nonlinear structural analysis are presented. The simplified approach uses the mid-deformed structural position to evaluate strains when rigid body rotation is present. The important feature of this approach is that it can easily be used with a general-purpose finite-element computer program. The refined approach uses element intrinsic or corotational coordinates and a geometric transformation to determine element strains from joint displacements. Results are presented which demonstrate the capabilities of these potentially useful approaches for geometrically nonlinear structural analysis.

Complex Ordered Patterns in Mechanical Instability Induced Geometrically Frustrated Triangular Cellular Structures

NASA Astrophysics Data System (ADS)

Kang, Sung Hoon; Shan, Sicong; Košmrlj, Andrej; Noorduin, Wim L.; Shian, Samuel; Weaver, James C.; Clarke, David R.; Bertoldi, Katia

2014-03-01

Geometrical frustration arises when a local order cannot propagate throughout the space because of geometrical constraints. This phenomenon plays a major role in many systems leading to disordered ground-state configurations. Here, we report a theoretical and experimental study on the behavior of buckling-induced geometrically frustrated triangular cellular structures. To our surprise, we find that buckling induces complex ordered patterns which can be tuned by controlling the porosity of the structures. Our analysis reveals that the connected geometry of the cellular structure plays a crucial role in the generation of ordered states in this frustrated system.

Geometric relationships for homogenization in single-phase binary alloy systems

NASA Technical Reports Server (NTRS)

Unnam, J.; Tenney, D. R.; Stein, B. A.

1978-01-01

A semiempirical relationship is presented which describes the extent of interaction between constituents in single-phase binary alloy systems having planar, cylindrical, or spherical interfaces. This relationship makes possible a quick estimate of the extent of interaction without lengthy numerical calculations. It includes two parameters which are functions of mean concentration and interface geometry. Experimental data for the copper-nickel system are included to demonstrate the usefulness of this relationship.

Application of Interface Technology in Progressive Failure Analysis of Composite Panels

NASA Technical Reports Server (NTRS)

Sleight, D. W.; Lotts, C. G.

2002-01-01

A progressive failure analysis capability using interface technology is presented. The capability has been implemented in the COMET-AR finite element analysis code developed at the NASA Langley Research Center and is demonstrated on composite panels. The composite panels are analyzed for damage initiation and propagation from initial loading to final failure using a progressive failure analysis capability that includes both geometric and material nonlinearities. Progressive failure analyses are performed on conventional models and interface technology models of the composite panels. Analytical results and the computational effort of the analyses are compared for the conventional models and interface technology models. The analytical results predicted with the interface technology models are in good correlation with the analytical results using the conventional models, while significantly reducing the computational effort.

Development of Software to Model AXAF-I Image Quality

NASA Technical Reports Server (NTRS)

Ahmad, Anees; Hawkins, Lamar

1996-01-01

This draft final report describes the work performed under the delivery order number 145 from May 1995 through August 1996. The scope of work included a number of software development tasks for the performance modeling of AXAF-I. A number of new capabilities and functions have been added to the GT software, which is the command mode version of the GRAZTRACE software, originally developed by MSFC. A structural data interface has been developed for the EAL (old SPAR) finite element analysis FEA program, which is being used by MSFC Structural Analysis group for the analysis of AXAF-I. This interface utility can read the structural deformation file from the EAL and other finite element analysis programs such as NASTRAN and COSMOS/M, and convert the data to a suitable format that can be used for the deformation ray-tracing to predict the image quality for a distorted mirror. There is a provision in this utility to expand the data from finite element models assuming 180 degrees symmetry. This utility has been used to predict image characteristics for the AXAF-I HRMA, when subjected to gravity effects in the horizontal x-ray ground test configuration. The development of the metrology data processing interface software has also been completed. It can read the HDOS FITS format surface map files, manipulate and filter the metrology data, and produce a deformation file, which can be used by GT for ray tracing for the mirror surface figure errors. This utility has been used to determine the optimum alignment (axial spacing and clocking) for the four pairs of AXAF-I mirrors. Based on this optimized alignment, the geometric images and effective focal lengths for the as built mirrors were predicted to cross check the results obtained by Kodak.

Protein-protein docking using region-based 3D Zernike descriptors

PubMed Central

2009-01-01

Background Protein-protein interactions are a pivotal component of many biological processes and mediate a variety of functions. Knowing the tertiary structure of a protein complex is therefore essential for understanding the interaction mechanism. However, experimental techniques to solve the structure of the complex are often found to be difficult. To this end, computational protein-protein docking approaches can provide a useful alternative to address this issue. Prediction of docking conformations relies on methods that effectively capture shape features of the participating proteins while giving due consideration to conformational changes that may occur. Results We present a novel protein docking algorithm based on the use of 3D Zernike descriptors as regional features of molecular shape. The key motivation of using these descriptors is their invariance to transformation, in addition to a compact representation of local surface shape characteristics. Docking decoys are generated using geometric hashing, which are then ranked by a scoring function that incorporates a buried surface area and a novel geometric complementarity term based on normals associated with the 3D Zernike shape description. Our docking algorithm was tested on both bound and unbound cases in the ZDOCK benchmark 2.0 dataset. In 74% of the bound docking predictions, our method was able to find a near-native solution (interface C-αRMSD ≤ 2.5 Å) within the top 1000 ranks. For unbound docking, among the 60 complexes for which our algorithm returned at least one hit, 60% of the cases were ranked within the top 2000. Comparison with existing shape-based docking algorithms shows that our method has a better performance than the others in unbound docking while remaining competitive for bound docking cases. Conclusion We show for the first time that the 3D Zernike descriptors are adept in capturing shape complementarity at the protein-protein interface and useful for protein docking prediction. Rigorous benchmark studies show that our docking approach has a superior performance compared to existing methods. PMID:20003235

Protein-protein docking using region-based 3D Zernike descriptors.

PubMed

Venkatraman, Vishwesh; Yang, Yifeng D; Sael, Lee; Kihara, Daisuke

2009-12-09

Protein-protein interactions are a pivotal component of many biological processes and mediate a variety of functions. Knowing the tertiary structure of a protein complex is therefore essential for understanding the interaction mechanism. However, experimental techniques to solve the structure of the complex are often found to be difficult. To this end, computational protein-protein docking approaches can provide a useful alternative to address this issue. Prediction of docking conformations relies on methods that effectively capture shape features of the participating proteins while giving due consideration to conformational changes that may occur. We present a novel protein docking algorithm based on the use of 3D Zernike descriptors as regional features of molecular shape. The key motivation of using these descriptors is their invariance to transformation, in addition to a compact representation of local surface shape characteristics. Docking decoys are generated using geometric hashing, which are then ranked by a scoring function that incorporates a buried surface area and a novel geometric complementarity term based on normals associated with the 3D Zernike shape description. Our docking algorithm was tested on both bound and unbound cases in the ZDOCK benchmark 2.0 dataset. In 74% of the bound docking predictions, our method was able to find a near-native solution (interface C-alphaRMSD < or = 2.5 A) within the top 1000 ranks. For unbound docking, among the 60 complexes for which our algorithm returned at least one hit, 60% of the cases were ranked within the top 2000. Comparison with existing shape-based docking algorithms shows that our method has a better performance than the others in unbound docking while remaining competitive for bound docking cases. We show for the first time that the 3D Zernike descriptors are adept in capturing shape complementarity at the protein-protein interface and useful for protein docking prediction. Rigorous benchmark studies show that our docking approach has a superior performance compared to existing methods.

Multifunctional 3D printing of heterogeneous hydrogel structures

NASA Astrophysics Data System (ADS)

Nadernezhad, Ali; Khani, Navid; Skvortsov, Gözde Akdeniz; Toprakhisar, Burak; Bakirci, Ezgi; Menceloglu, Yusuf; Unal, Serkan; Koc, Bahattin

2016-09-01

Multimaterial additive manufacturing or three-dimensional (3D) printing of hydrogel structures provides the opportunity to engineer geometrically dependent functionalities. However, current fabrication methods are mostly limited to one type of material or only provide one type of functionality. In this paper, we report a novel method of multimaterial deposition of hydrogel structures based on an aspiration-on-demand protocol, in which the constitutive multimaterial segments of extruded filaments were first assembled in liquid state by sequential aspiration of inks into a glass capillary, followed by in situ gel formation. We printed different patterned objects with varying chemical, electrical, mechanical, and biological properties by tuning process and material related parameters, to demonstrate the abilities of this method in producing heterogeneous and multi-functional hydrogel structures. Our results show the potential of proposed method in producing heterogeneous objects with spatially controlled functionalities while preserving structural integrity at the switching interface between different segments. We anticipate that this method would introduce new opportunities in multimaterial additive manufacturing of hydrogels for diverse applications such as biosensors, flexible electronics, tissue engineering and organ printing.

Multifunctional 3D printing of heterogeneous hydrogel structures

PubMed Central

Nadernezhad, Ali; Khani, Navid; Skvortsov, Gözde Akdeniz; Toprakhisar, Burak; Bakirci, Ezgi; Menceloglu, Yusuf; Unal, Serkan; Koc, Bahattin

2016-01-01

Multimaterial additive manufacturing or three-dimensional (3D) printing of hydrogel structures provides the opportunity to engineer geometrically dependent functionalities. However, current fabrication methods are mostly limited to one type of material or only provide one type of functionality. In this paper, we report a novel method of multimaterial deposition of hydrogel structures based on an aspiration-on-demand protocol, in which the constitutive multimaterial segments of extruded filaments were first assembled in liquid state by sequential aspiration of inks into a glass capillary, followed by in situ gel formation. We printed different patterned objects with varying chemical, electrical, mechanical, and biological properties by tuning process and material related parameters, to demonstrate the abilities of this method in producing heterogeneous and multi-functional hydrogel structures. Our results show the potential of proposed method in producing heterogeneous objects with spatially controlled functionalities while preserving structural integrity at the switching interface between different segments. We anticipate that this method would introduce new opportunities in multimaterial additive manufacturing of hydrogels for diverse applications such as biosensors, flexible electronics, tissue engineering and organ printing. PMID:27630079

The perception of geometrical structure from congruence

NASA Technical Reports Server (NTRS)

Lappin, Joseph S.; Wason, Thomas D.

1989-01-01

The principle function of vision is to measure the environment. As demonstrated by the coordination of motor actions with the positions and trajectories of moving objects in cluttered environments and by rapid recognition of solid objects in varying contexts from changing perspectives, vision provides real-time information about the geometrical structure and location of environmental objects and events. The geometric information provided by 2-D spatial displays is examined. It is proposed that the geometry of this information is best understood not within the traditional framework of perspective trigonometry, but in terms of the structure of qualitative relations defined by congruences among intrinsic geometric relations in images of surfaces. The basic concepts of this geometrical theory are outlined.

Band structure of comb-like photonic crystals containing meta-materials

NASA Astrophysics Data System (ADS)

Weng, Yi; Wang, Zhi-Guo; Chen, Hong

2007-09-01

We study the transmission properties and band structure of comb-like photonic crystals (PC) with backbones constructed of meta-materials (negative-index materials) within the frame of the interface response theory. The result shows the existence of a special band gap at low frequency. This gap differs from the Bragg gaps in that it is insensitive to the geometrical scaling and disorder. In comparison with the zero-average-index gap in one-dimensional PC made of alternating positive- and negative-index materials, the gap is obviously deeper and broader, given the same system parameters. In addition, the behavior of its gap-edges is also different. One gap-edge is decided by the average permittivity whereas the other is only subject to the changing of the permeability of the backbone. Due to this asymmetry of the two gap-edges, the broadening of the gap could be realized with much freedom and facility.

Electrical modulation and switching of transverse acoustic phonons

NASA Astrophysics Data System (ADS)

Jeong, H.; Jho, Y. D.; Rhim, S. H.; Yee, K. J.; Yoon, S. Y.; Shim, J. P.; Lee, D. S.; Ju, J. W.; Baek, J. H.; Stanton, C. J.

2016-07-01

We report on the electrical manipulation of coherent acoustic phonon waves in GaN-based nanoscale piezoelectric heterostructures which are strained both from the pseudomorphic growth at the interfaces as well as through external electric fields. In such structures, transverse symmetry within the c plane hinders both the generation and detection of the transverse acoustic (TA) modes, and usually only longitudinal acoustic phonons are generated by ultrafast displacive screening of potential gradients. We show that even for c -GaN, the combined application of lateral and vertical electric fields can not only switch on the normally forbidden TA mode, but they can also modulate the amplitudes and frequencies of both modes. By comparing the transient differential reflectivity spectra in structures with and without an asymmetric potential distribution, the role of the electrical controllability of phonons was demonstrated as changes to the propagation velocities, the optical birefringence, the electrically polarized TA waves, and the geometrically varying optical sensitivities of phonons.

Kinefold web server for RNA/DNA folding path and structure prediction including pseudoknots and knots

PubMed Central

Xayaphoummine, A.; Bucher, T.; Isambert, H.

2005-01-01

The Kinefold web server provides a web interface for stochastic folding simulations of nucleic acids on second to minute molecular time scales. Renaturation or co-transcriptional folding paths are simulated at the level of helix formation and dissociation in agreement with the seminal experimental results. Pseudoknots and topologically ‘entangled’ helices (i.e. knots) are efficiently predicted taking into account simple geometrical and topological constraints. To encourage interactivity, simulations launched as immediate jobs are automatically stopped after a few seconds and return adapted recommendations. Users can then choose to continue incomplete simulations using the batch queuing system or go back and modify suggested options in their initial query. Detailed output provide (i) a series of low free energy structures, (ii) an online animated folding path and (iii) a programmable trajectory plot focusing on a few helices of interest to each user. The service can be accessed at . PMID:15980546

Molecular Dynamics Simulations of Hydrophobic Residues

NASA Astrophysics Data System (ADS)

Caballero, Diego; Zhou, Alice; Regan, Lynne; O'Hern, Corey

2013-03-01

Molecular recognition and protein-protein interactions are involved in important biological processes. However, despite recent improvements in computational methods for protein design, we still lack a predictive understanding of protein structure and interactions. To begin to address these shortcomings, we performed molecular dynamics simulations of hydrophobic residues modeled as hard spheres with stereo-chemical constraints initially at high temperature, and then quenched to low temperature to obtain local energy minima. We find that there is a range of quench rates over which the probabilities of side-chain dihedral angles for hydrophobic residues match the probabilities obtained for known protein structures. In addition, we predict the side-chain dihedral angle propensities in the core region of the proteins T4, ROP, and several mutants. These studies serve as a first step in developing the ability to quantitatively rank the energies of designed protein constructs. The success of these studies suggests that only hard-sphere dynamics with geometrical constraints are needed for accurate protein structure prediction in hydrophobic cavities and binding interfaces. NSF Grant PHY-1019147

A laser-engraved glass duplicating the structure, mechanics and performance of natural nacre.

PubMed

Valashani, Seyed Mohammad Mirkhalaf; Barthelat, Francois

2015-03-30

Highly mineralized biological materials such as nacre (mother of pearl), tooth enamel or conch shell boast unique and attractive combinations of stiffness, strength and toughness. The structures of these biological materials and their associated mechanisms are now inspiring new types of advanced structural materials. However, despite significant efforts, no bottom up fabrication method could so far match biological materials in terms of microstructural organization and mechanical performance. Here we present a new 'top down' strategy to tackling this fabrication problem, which consists in carving weak interfaces within a brittle material using a laser engraving technique. We demonstrate the method by fabricating and testing borosilicate glasses containing nacre-like microstructures infiltrated with polyurethane. When deformed, these materials properly duplicate the mechanisms of natural nacre: combination of controlled sliding of the tablets, accompanied with geometric hardening, strain hardening and strain rate hardening. The nacre-like glass is composed of 93 volume % (vol%) glass, yet 700 times tougher and breaks at strains as high as 20%.

Why the apparent order of bimolecular recombination in blend organic solar cells can be larger than two: A topological consideration

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nenashev, A. V.; Dvurechenskii, A. V.; Novosibirsk State University, 630090 Novosibirsk

2016-07-18

The apparent order δ of non-geminate recombination higher than δ = 2 has been evidenced in numerous experiments on organic bulk heterojunction (BHJ) structures intensively studied for photovoltaic applications. This feature is claimed puzzling, since the rate of the bimolecular recombination in organic BHJ systems is proportional to the product of the concentrations of recombining electrons and holes and therefore the reaction order δ = 2 is expected. In organic BHJ structures, electrons and holes are confined to two different material phases: electrons to the acceptor material (usually a fullerene derivative) while holes to the donor phase (usually a polymer). The non-geminatemore » recombination of charge carriers can therefore happen only at the interfaces between the two phases. Considering a simple geometrical model of the BHJ system, we show that the apparent order of recombination can deviate from δ = 2 due solely to the topological structure of the system.« less

MDB: the Metalloprotein Database and Browser at The Scripps Research Institute

PubMed Central

Castagnetto, Jesus M.; Hennessy, Sean W.; Roberts, Victoria A.; Getzoff, Elizabeth D.; Tainer, John A.; Pique, Michael E.

2002-01-01

The Metalloprotein Database and Browser (MDB; http://metallo.scripps.edu) at The Scripps Research Institute is a web-accessible resource for metalloprotein research. It offers the scientific community quantitative information on geometrical parameters of metal-binding sites in protein structures available from the Protein Data Bank (PDB). The MDB also offers analytical tools for the examination of trends or patterns in the indexed metal-binding sites. A user can perform interactive searches, metal-site structure visualization (via a Java applet), and analysis of the quantitative data by accessing the MDB through a web browser without requiring an external application or platform-dependent plugin. The MDB also has a non-interactive interface with which other web sites and network-aware applications can seamlessly incorporate data or statistical analysis results from metal-binding sites. The information contained in the MDB is periodically updated with automated algorithms that find and index metal sites from new protein structures released by the PDB. PMID:11752342

TGeoCad: an Interface between ROOT and CAD Systems

NASA Astrophysics Data System (ADS)

Luzzi, C.; Carminati, F.

2014-06-01

In the simulation of High Energy Physics experiment a very high precision in the description of the detector geometry is essential to achieve the required performances. The physicists in charge of Monte Carlo Simulation of the detector need to collaborate efficiently with the engineers working at the mechanical design of the detector. Often, this collaboration is made hard by the usage of different and incompatible software. ROOT is an object-oriented C++ framework used by physicists for storing, analyzing and simulating data produced by the high-energy physics experiments while CAD (Computer-Aided Design) software is used for mechanical design in the engineering field. The necessity to improve the level of communication between physicists and engineers led to the implementation of an interface between the ROOT geometrical modeler used by the virtual Monte Carlo simulation software and the CAD systems. In this paper we describe the design and implementation of the TGeoCad Interface that has been developed to enable the use of ROOT geometrical models in several CAD systems. To achieve this goal, the ROOT geometry description is converted into STEP file format (ISO 10303), which can be imported and used by many CAD systems.

Scalable smoothing strategies for a geometric multigrid method for the immersed boundary equations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bhalla, Amneet Pal Singh; Knepley, Matthew G.; Adams, Mark F.

2016-12-20

The immersed boundary (IB) method is a widely used approach to simulating fluid-structure interaction (FSI). Although explicit versions of the IB method can suffer from severe time step size restrictions, these methods remain popular because of their simplicity and generality. In prior work (Guy et al., Adv Comput Math, 2015), some of us developed a geometric multigrid preconditioner for a stable semi-implicit IB method under Stokes flow conditions; however, this solver methodology used a Vanka-type smoother that presented limited opportunities for parallelization. This work extends this Stokes-IB solver methodology by developing smoothing techniques that are suitable for parallel implementation. Specifically,more » we demonstrate that an additive version of the Vanka smoother can yield an effective multigrid preconditioner for the Stokes-IB equations, and we introduce an efficient Schur complement-based smoother that is also shown to be effective for the Stokes-IB equations. We investigate the performance of these solvers for a broad range of material stiffnesses, both for Stokes flows and flows at nonzero Reynolds numbers, and for thick and thin structural models. We show here that linear solver performance degrades with increasing Reynolds number and material stiffness, especially for thin interface cases. Nonetheless, the proposed approaches promise to yield effective solution algorithms, especially at lower Reynolds numbers and at modest-to-high elastic stiffnesses.« less

Effect of geometrical configuration of radioactive sources on radiation intensity in beta-voltaic nuclear battery system: A preliminary result

DOE Office of Scientific and Technical Information (OSTI.GOV)

Basar, Khairul, E-mail: khbasar@fi.itb.ac.id; Riupassa, Robi D., E-mail: khbasar@fi.itb.ac.id; Bachtiar, Reza, E-mail: khbasar@fi.itb.ac.id

2014-01-01

It is known that one main problem in the application of beta-voltaic nuclear battery system is its low efficiency. The efficiency of the beta-voltaic nuclear battery system mainly depends on three aspects: source of radioactive radiation, interface between materials in the system and process of converting electron-hole pair to electric current in the semiconductor material. In this work, we show the effect of geometrical configuration of radioactive sources on radiation intensity of beta-voltaic nuclear battery system.

Damping of Quasi-stationary Waves Between Two Miscible Liquids

NASA Technical Reports Server (NTRS)

Duval, Walter M. B.

2002-01-01

Two viscous miscible liquids with an initially sharp interface oriented vertically inside a cavity become unstable against oscillatory external forcing due to Kelvin-Helmholtz instability. The instability causes growth of quasi-stationary (q-s) waves at the interface between the two liquids. We examine computationally the dynamics of a four-mode q-s wave, for a fixed energy input, when one of the components of the external forcing is suddenly ceased. The external forcing consists of a steady and oscillatory component as realizable in a microgravity environment. Results show that when there is a jump discontinuity in the oscillatory excitation that produced the four-mode q-s wave, the interface does not return to its equilibrium position, the structure of the q-s wave remains imbedded between the two fluids over a long time scale. The damping characteristics of the q-s wave from the time history of the velocity field show overdamped and critically damped response; there is no underdamped oscillation as the flow field approaches steady state. Viscous effects serve as a dissipative mechanism to effectively damp the system. The stability of the four-mode q-s wave is dependent on both a geometric length scale as well as the level of background steady acceleration.

Evaluation of stacking faults and associated partial dislocations in AlSb/GaAs (001) interface by aberration-corrected high-resolution transmission electron microscopy

NASA Astrophysics Data System (ADS)

Wen, C.; Ge, B. H.; Cui, Y. X.; Li, F. H.; Zhu, J.; Yu, R.; Cheng, Z. Y.

2014-11-01

The stacking faults (SFs) in an AlSb/GaAs (001) interface were investigated using a 300 kV spherical aberration-corrected high-resolution transmission electron microscope (HRTEM). The structure and strain distribution of the single and intersecting (V-shaped) SFs associated with partial dislocations (PDs) were characterized by the [110] HRTEM images and geometric phase analysis, respectively. In the biaxial strain maps ɛxx and ɛyy, a SF can be divided into several sections under different strain states (positive or negative strain values). Furthermore, the strain state for the same section of a SF is in contrast to each other in ɛxx and ɛyy strain maps. The modification in the strain states was attributed to the variation in the local atomic displacements for the SF in the AlSb film on the GaAs substrate recorded in the lattice image. Finally, the single SF was found to be bounded by two 30° PDs. A pair of 30° PDs near the heteroepitaxial interface reacted to form a Lomer-Cottrell sessile dislocation located at the vertices of V-shaped SFs with opposite screw components. The roles of misfit dislocations, such as the PDs, in strain relaxation were also discussed.

Non a Priori Automatic Discovery of 3D Chemical Patterns: Application to Mutagenicity.

PubMed

Rabatel, Julien; Fannes, Thomas; Lepailleur, Alban; Le Goff, Jérémie; Crémilleux, Bruno; Ramon, Jan; Bureau, Ronan; Cuissart, Bertrand

2017-10-01

This article introduces a new type of structural fragment called a geometrical pattern. Such geometrical patterns are defined as molecular graphs that include a labelling of atoms together with constraints on interatomic distances. The discovery of geometrical patterns in a chemical dataset relies on the induction of multiple decision trees combined in random forests. Each computational step corresponds to a refinement of a preceding set of constraints, extending a previous geometrical pattern. This paper focuses on the mutagenicity of chemicals via the definition of structural alerts in relation with these geometrical patterns. It follows an experimental assessment of the main geometrical patterns to show how they can efficiently originate the definition of a chemical feature related to a chemical function or a chemical property. Geometrical patterns have provided a valuable and innovative approach to bring new pieces of information for discovering and assessing structural characteristics in relation to a particular biological phenotype. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

CAPRI: A Geometric Foundation for Computational Analysis and Design

NASA Technical Reports Server (NTRS)

Haimes, Robert

2006-01-01

CAPRI is a software building tool-kit that refers to two ideas; (1) A simplified, object-oriented, hierarchical view of a solid part integrating both geometry and topology definitions, and (2) programming access to this part or assembly and any attached data. A complete definition of the geometry and application programming interface can be found in the document CAPRI: Computational Analysis PRogramming Interface appended to this report. In summary the interface is subdivided into the following functional components: 1. Utility routines -- These routines include the initialization of CAPRI, loading CAD parts and querying the operational status as well as closing the system down. 2. Geometry data-base queries -- This group of functions allow all top level applications to figure out and get detailed information on any geometric component in the Volume definition. 3. Point queries -- These calls allow grid generators, or solvers doing node adaptation, to snap points directly onto geometric entities. 4. Calculated or geometrically derived queries -- These entry points calculate data from the geometry to aid in grid generation. 5. Boundary data routines -- This part of CAPRI allows general data to be attached to Boundaries so that the boundary conditions can be specified and stored within CAPRI s data-base. 6. Tag based routines -- This part of the API allows the specification of properties associated with either the Volume (material properties) or Boundary (surface properties) entities. 7. Geometry based interpolation routines -- This part of the API facilitates Multi-disciplinary coupling and allows zooming through Boundary Attachments. 8. Geometric creation and manipulation -- These calls facilitate constructing simple solid entities and perform the Boolean solid operations. Geometry constructed in this manner has the advantage that if the data is kept consistent with the CAD package, therefore a new design can be incorporated directly and is manufacturable. 9. Master Model access This addition to the API allows for the querying of the parameters and dimensions of the model. The feature tree is also exposed so it is easy to see where the parameters are applied. Calls exist to allow for the modification of the parameters and the suppression/unsuppression of nodes in the tree. Part regeneration is performed by a single API call and a new part becomes available within CAPRI (if the regeneration was successful). This is described in a separate document. Components 1-7 are considered the CAPRI base level reader.

A study on pseudo interface wave technique for CRDM weld defects in nuclear power plants

NASA Astrophysics Data System (ADS)

Lee, Jaesun; Park, Junpil; Cho, Younho; Huh, Hyung; Park, Keun-Bae; Kim, Dong-Ok

2015-03-01

The nuclear power plant inspection is very important for the safety issue. However due to some radiation and geometric problems, the detection of CRDM(Control Rod Drive Mechanism) can be very difficult by using conventional Ultrasonic Testing method. Also the shrink fit boundary condition can also be an obstacle for the inspection in this paper, instead of conventional Ultrasonic Testing, guided wave was used for the detection of some complicated structures. The CRDM nozzle was installed in reactor head with perfect shrink fit condition by using stainless steel. The wave amplitude distribution on the circumferential direction was calculated with various boundary conditions and the experimental result shows a possibility of the defect detection on J-groove weld.

Developing Soil Models for Dynamic Impact Simulations

NASA Technical Reports Server (NTRS)

Fasanella, Edwin L.; Lyle, Karen H.; Jackson, Karen E.

2009-01-01

This paper describes fundamental soils characterization work performed at NASA Langley Research Center in support of the Subsonic Rotary Wing (SRW) Aeronautics Program and the Orion Landing System (LS) Advanced Development Program (ADP). LS-DYNA(Registered TradeMark)1 soil impact model development and test-analysis correlation results are presented for: (1) a 38-ft/s vertical drop test of a composite fuselage section, outfitted with four blocks of deployable energy absorbers (DEA), onto sand, and (2) a series of impact tests of a 1/2-scale geometric boilerplate Orion capsule onto soil. In addition, the paper will discuss LS-DYNA contact analysis at the soil/structure interface, methods used to estimate frictional forces, and the sensitivity of the model to density, moisture, and compaction.

Final Report for Geometric Analysis for Data Reduction and Structure Discovery DE-FG02-10ER25983, STRIPES award # DE-SC0004096

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vixie, Kevin R.

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.

GiPSi:a framework for open source/open architecture software development for organ-level surgical simulation.

PubMed

Cavuşoğlu, M Cenk; Göktekin, Tolga G; Tendick, Frank

2006-04-01

This paper presents the architectural details of an evolving open source/open architecture software framework for developing organ-level surgical simulations. Our goal is to facilitate shared development of reusable models, to accommodate heterogeneous models of computation, and to provide a framework for interfacing multiple heterogeneous models. The framework provides an application programming interface for interfacing dynamic models defined over spatial domains. It is specifically designed to be independent of the specifics of the modeling methods used, and therefore facilitates seamless integration of heterogeneous models and processes. Furthermore, each model has separate geometries for visualization, simulation, and interfacing, allowing the model developer to choose the most natural geometric representation for each case. Input/output interfaces for visualization and haptics for real-time interactive applications have also been provided.

Three-Dimensional Flexible Electronics Enabled by Shape Memory Polymer Substrates for Responsive Neural Interfaces.

PubMed

Ware, Taylor; Simon, Dustin; Hearon, Keith; Liu, Clive; Shah, Sagar; Reeder, Jonathan; Khodaparast, Navid; Kilgard, Michael P; Maitland, Duncan J; Rennaker, Robert L; Voit, Walter E

2012-12-01

Planar electronics processing methods have enabled neural interfaces to become more precise and deliver more information. However, this processing paradigm is inherently 2D and rigid. The resulting mechanical and geometrical mismatch at the biotic-abiotic interface can elicit an immune response that prevents effective stimulation. In this work, a thiol-ene/acrylate shape memory polymer is utilized to create 3D softening substrates for stimulation electrodes. This substrate system is shown to soften in vivo from more than 600 to 6 MPa. A nerve cuff electrode that coils around the vagus nerve in a rat and that drives neural activity is demonstrated.

Structural zooming research and development of an interactive computer graphical interface for stress analysis of cracks

NASA Technical Reports Server (NTRS)

Gerstle, Walter

1989-01-01

Engineering problems sometimes involve the numerical solution of boundary value problems over domains containing geometric feature with widely varying scales. Often, a detailed solution is required at one or more of these features. Small details in large structures may have profound effects upon global performance. Conversely, large-scale conditions may effect local performance. Many man-hours and CPU-hours are currently spent in modeling such problems. With the structural zooming technique, it is now possible to design an integrated program which allows the analyst to interactively focus upon a small region of interest, to modify the local geometry, and then to obtain highly accurate responses in that region which reflect both the properties of the overall structure and the local detail. A boundary integral equation analysis program, called BOAST, was recently developed for the stress analysis of cracks. This program can accurately analyze two-dimensional linear elastic fracture mechanics problems with far less computational effort than existing finite element codes. An interactive computer graphical interface to BOAST was written. The graphical interface would have several requirements: it would be menu-driven, with mouse input; all aspects of input would be entered graphically; the results of a BOAST analysis would be displayed pictorially but also the user would be able to probe interactively to get numerical values of displacement and stress at desired locations within the analysis domain; the entire procedure would be integrated into a single, easy to use package; and it would be written using calls to the graphic package called HOOPS. The program is nearing completion. All of the preprocessing features are working satisfactorily and were debugged. The postprocessing features are under development, and rudimentary postprocessing should be available by the end of the summer. The program was developed and run on a VAX workstation, and must be ported to the SUN workstation. This activity is currently underway.

Reconstruction of the spatial dependence of dielectric and geometrical properties of adhesively bonded structures

NASA Astrophysics Data System (ADS)

Mackay, C.; Hayward, D.; Mulholland, A. J.; McKee, S.; Pethrick, R. A.

2005-06-01

An inverse problem motivated by the nondestructive testing of adhesively bonded structures used in the aircraft industry is studied. Using transmission line theory, a model is developed which, when supplied with electrical and geometrical parameters, accurately predicts the reflection coefficient associated with such structures. Particular attention is paid to modelling the connection between the structures and the equipment used to measure the reflection coefficient. The inverse problem is then studied and an optimization approach employed to recover these electrical and geometrical parameters from experimentally obtained data. In particular the approach focuses on the recovery of spatially varying geometrical parameters as this is paramount to the successful reconstruction of electrical parameters. Reconstructions of structure geometry using this method are found to be in close agreement with experimental observations.

Structured-Light Based 3d Laser Scanning of Semi-Submerged Structures

NASA Astrophysics Data System (ADS)

van der Lucht, J.; Bleier, M.; Leutert, F.; Schilling, K.; Nüchter, A.

2018-05-01

In this work we look at 3D acquisition of semi-submerged structures with a triangulation based underwater laser scanning system. The motivation is that we want to simultaneously capture data above and below water to create a consistent model without any gaps. The employed structured light scanner consist of a machine vision camera and a green line laser. In order to reconstruct precise surface models of the object it is necessary to model and correct for the refraction of the laser line and camera rays at the water-air boundary. We derive a geometric model for the refraction at the air-water interface and propose a method for correcting the scans. Furthermore, we show how the water surface is directly estimated from sensor data. The approach is verified using scans captured with an industrial manipulator to achieve reproducible scanner trajectories with different incident angles. We show that the proposed method is effective for refractive correction and that it can be applied directly to the raw sensor data without requiring any external markers or targets.

NURBS-Based Geometry for Integrated Structural Analysis

NASA Technical Reports Server (NTRS)

Oliver, James H.

1997-01-01

This grant was initiated in April 1993 and completed in September 1996. The primary goal of the project was to exploit the emerging defacto CAD standard of Non- Uniform Rational B-spline (NURBS) based curve and surface geometry to integrate and streamline the process of turbomachinery structural analysis. We focused our efforts on critical geometric modeling challenges typically posed by the requirements of structural analysts. We developed a suite of software tools that facilitate pre- and post-processing of NURBS-based turbomachinery blade models for finite element structural analyses. We also developed tools to facilitate the modeling of blades in their manufactured (or cold) state based on nominal operating shape and conditions. All of the software developed in the course of this research is written in the C++ language using the Iris Inventor 3D graphical interface tool-kit from Silicon Graphics. In addition to enhanced modularity, improved maintainability, and efficient prototype development, this design facilitates the re-use of code developed for other NASA projects and provides a uniform and professional 'look and feel' for all applications developed by the Iowa State Team.

Structural and mechanical implications of PMMA implant shape and interface geometry in cranioplasty--A finite element study.

PubMed

Ridwan-Pramana, Angela; Marcián, Petr; Borák, Libor; Narra, Nathaniel; Forouzanfar, Tim; Wolff, Jan

2016-01-01

This computational study investigates the effect of shape (defect contour curvature) and bone-implant interface (osteotomy angle) on the stress distribution within PMMA skull implants. Using finite element methodology, 15 configurations--combinations of simplified synthetic geometric shapes (circular, square, triangular, irregular) and interface angulations--were simulated under 50N static loads. Furthermore, the implant fixation devices were modelled and analysed in detail. Negative osteotomy configurations demonstrated the largest stresses in the implant (275 MPa), fixation devices (1258 MPa) and bone strains (0.04). The circular implant with zero and positive osteotomy performed well with maximum observed magnitudes of--implant stress (1.2 MPa and 1.2 MPa), fixation device stress (11.2 MPa and 2.2 MPa), bone strain (0.218e-3 and 0.750e-4). The results suggest that the preparation of defect sites is a critical procedure. Of the greatest importance is the angle at which the edges of the defect are sawed. If under an external load, the implant has no support from the interface and the stresses are transferred to the fixation devices. This can endanger their material integrity and lead to unphysiological strains in the adjacent bone, potentially compromising the bone morphology required for anchoring. These factors can ultimately weaken the stability of the entire implant assembly. Copyright © 2015 European Association for Cranio-Maxillo-Facial Surgery. Published by Elsevier Ltd. All rights reserved.

Complementarity of stability patches at the interfaces of protein complexes: Implication for the structural organization of energetic hot spots.

PubMed

Kuttner, Yosef Y; Engel, Stanislav

2018-02-01

A rational design of protein complexes with defined functionalities and of drugs aimed at disrupting protein-protein interactions requires fundamental understanding of the mechanisms underlying the formation of specific protein complexes. Efforts to develop efficient small-molecule or protein-based binders often exploit energetic hot spots on protein surfaces, namely, the interfacial residues that provide most of the binding free energy in the complex. The molecular basis underlying the unusually high energy contribution of the hot spots remains obscure, and its elucidation would facilitate the design of interface-targeted drugs. To study the nature of the energetic hot spots, we analyzed the backbone dynamic properties of contact surfaces in several protein complexes. We demonstrate that, in most complexes, the backbone dynamic landscapes of interacting surfaces form complementary "stability patches," in which static areas from the opposing surfaces superimpose, and that these areas are predominantly located near the geometric center of the interface. We propose that a diminished enthalpy-entropy compensation effect augments the degree to which residues positioned within the complementary stability patches contribute to complex affinity, thereby giving rise to the energetic hot spots. These findings offer new insights into the nature of energetic hot spots and the role that backbone dynamics play in facilitating intermolecular recognition. Mapping the interfacial stability patches may provide guidance for protein engineering approaches aimed at improving the stability of protein complexes and could facilitate the design of ligands that target complex interfaces. © 2017 Wiley Periodicals, Inc.

Current voltage perspective of an organic electronic device

NASA Astrophysics Data System (ADS)

Mukherjee, Ayash K.; Kumari, Nikita

2018-05-01

Nonlinearity in current (I) - voltage (V) measurement is a well-known attribute of two-terminal organic device, irrespective of the geometrical or structural arrangement of the device. Most of the existing theories that are developed for interpretation of I-V data, either focus current-voltage relationship of charge injection mechanism across the electrode-organic material interface or charge transport mechanism through the organic active material. On the contrary, both the mechanisms work in tandem charge conduction through the device. The transport mechanism is further complicated by incoherent scattering from scattering centres/charge traps that are located at the electrode-organic material interface and in the bulk of organic material. In the present communication, a collective expression has been formulated that comprises of all the transport mechanisms that are occurring at various locations of a planar organic device. The model has been fitted to experimental I-V data of Au/P3HT/Au device with excellent degree of agreement. Certain physical parameters such as the effective area of cross-section and resistance due to charge traps have been extracted from the fit.

Geometrical-optics code for computing the optical properties of large dielectric spheres.

PubMed

Zhou, Xiaobing; Li, Shusun; Stamnes, Knut

2003-07-20

Absorption of electromagnetic radiation by absorptive dielectric spheres such as snow grains in the near-infrared part of the solar spectrum cannot be neglected when radiative properties of snow are computed. Thus a new, to our knowledge, geometrical-optics code is developed to compute scattering and absorption cross sections of large dielectric particles of arbitrary complex refractive index. The number of internal reflections and transmissions are truncated on the basis of the ratio of the irradiance incident at the nth interface to the irradiance incident at the first interface for a specific optical ray. Thus the truncation number is a function of the angle of incidence. Phase functions for both near- and far-field absorption and scattering of electromagnetic radiation are calculated directly at any desired scattering angle by using a hybrid algorithm based on the bisection and Newton-Raphson methods. With these methods a large sphere's absorption and scattering properties of light can be calculated for any wavelength from the ultraviolet to the microwave regions. Assuming that large snow meltclusters (1-cm order), observed ubiquitously in the snow cover during summer, can be characterized as spheres, one may compute absorption and scattering efficiencies and the scattering phase function on the basis of this geometrical-optics method. A geometrical-optics method for sphere (GOMsphere) code is developed and tested against Wiscombe's Mie scattering code (MIE0) and a Monte Carlo code for a range of size parameters. GOMsphere can be combined with MIE0 to calculate the single-scattering properties of dielectric spheres of any size.

Ionic Structure at Dielectric Interfaces

NASA Astrophysics Data System (ADS)

Jing, Yufei

The behavior of ions in liquids confined between macromolecules determines the outcome of many nanoscale assembly processes in synthetic and biological materials such as colloidal dispersions, emulsions, hydrogels, DNA, cell membranes, and proteins. Theoretically, the macromolecule-liquid boundary is often modeled as a dielectric interface and an important quantity of interest is the ionic structure in a liquid confined between two such interfaces. The knowledge gleaned from the study of ionic structure in such models can be useful in several industrial applications, such as biosensors, lithium-ion batteries double-layer supercapacitors for energy storage and seawater desalination. Electrostatics plays a critical role in the development of such functional materials. Many of the functions of these materials, result from charge and composition heterogeneities. There are great challenges in solving electrostatics problems in heterogeneous media with arbitrary shapes because electrostatic interactions remains unknown but depend on the particular density of charge distributions. Charged molecules in heterogeneous media affect the media's dielectric response and hence the interaction between the charges is unknown since it depends on the media and on the geometrical properties of the interfaces. To determine the properties of heterogeneous systems including crucial effects neglected in classical mean field models such as the hard core of the ions, the dielectric mismatch and interfaces with arbitrary shapes. The effect of hard core interactions accounts properly for short range interactions and the effect of local dielectric heterogeneities in the presence of ions and/or charged molecules for long-range interactions are both analyzed via an energy variational principle that enables to update charges and the medium's response in the same simulation time step. In particular, we compute the ionic structure in a model system of electrolyte confined by two planar dielectric interfaces using molecular dynamics(MD) simulations and compared it with liquid state theory result. We explore the effects of high electrolyte concentrations, multivalent ions, and dielectric contrasts on the ionic distributions. We observe the presence of non-monotonous ionic density profiles leading to structure deformation in the fluid which is attributed to the competition between electrostatic and steric (entropic) interactions. We find that thermal forces that arise from symmetry breaking at the interfaces can have a profound effect on the ionic structure and can oftentimes overwhelm the influence of dielectric discontinuity. The combined effect of ionic correlations and inhomogeneous dielectric permittivity significantly changes the character of effective interaction between two interfaces. We show that, in concentrated electrolytes with confinement, it is imperative to take into account the finite-size of the ions as well as proper description of electrostatic interactions in heterogeneous media, which is not fully fulfilled by Poisson-Boltzmann based approaches. The effect of electric field at interface between two immiscible electrolyte solutions is studied as well. The classical Poisson-Boltzmann theory has been widely used to describe the corresponding ionic distribution, even though it neglects the polarization and ion correlations typical of these charged systems. Using Monte Carlo simulations, we provide an enhanced description of an oil-water interface in the presence of an electric field without needing any adjustable parameter, including realistic ionic sizes, ion correlations, and image charges. Our data agree with experimental measurements of excess surface tension for a wide range of electrolyte concentrations of LiCl and TBATPB (tetrabutylammonium-tetraphenylborate), contrasting with the result of the classical non-linear Poisson-Boltzmann theory. More importantly, we show that the size-asymmetry between small Li+ and large Cl- ions can significantly increase the electric field near the liquid interface, or can even reverse it locally, at high salt concentrations in the aqueous phase. These observations suggest a novel trapping/release mechanism of charged nanoparticles at oil-water interfaces in the vicinity of the point of zero charge. In addition, we study the effects of size asymmetry and charge asymmetry on ion distribution at a dielectric interface using coarse-grained MD based on an energy variational principle. The goal is to explore charge amplification with exact consideration of surface polarization. We find that both size asymmetry and charge asymmetry lead to charge separation at the interfaces. In addition, charge separation is enhanced by interface polarization. We are currently extending the research to charged interfaces that has broad applications such as batteries and supercapacitors for energy storage.

Structure and structure-preserving algorithms for plasma physics

NASA Astrophysics Data System (ADS)

Morrison, P. J.

2016-10-01

Conventional simulation studies of plasma physics are based on numerically solving the underpinning differential (or integro-differential) equations. Usual algorithms in general do not preserve known geometric structure of the physical systems, such as the local energy-momentum conservation law, Casimir invariants, and the symplectic structure (Poincaré invariants). As a consequence, numerical errors may accumulate coherently with time and long-term simulation results may be unreliable. Recently, a series of geometric algorithms that preserve the geometric structures resulting from the Hamiltonian and action principle (HAP) form of theoretical models in plasma physics have been developed by several authors. The superiority of these geometric algorithms has been demonstrated with many test cases. For example, symplectic integrators for guiding-center dynamics have been constructed to preserve the noncanonical symplectic structures and bound the energy-momentum errors for all simulation time-steps; variational and symplectic algorithms have been discovered and successfully applied to the Vlasov-Maxwell system, MHD, and other magnetofluid equations as well. Hamiltonian truncations of the full Vlasov-Maxwell system have opened the field of discrete gyrokinetics and led to the GEMPIC algorithm. The vision that future numerical capabilities in plasma physics should be based on structure-preserving geometric algorithms will be presented. It will be argued that the geometric consequences of HAP form and resulting geometric algorithms suitable for plasma physics studies cannot be adapted from existing mathematical literature but, rather, need to be discovered and worked out by theoretical plasma physicists. The talk will review existing HAP structures of plasma physics for a variety of models, and how they have been adapted for numerical implementation. Supported by DOE DE-FG02-04ER-54742.

New derivation of the wavefront curvature transformation at an interface between two inhomogeneous media

DOE Office of Scientific and Technical Information (OSTI.GOV)

Uzsin, B.

The principles for ray-tracing and wavefront curvature calculations in a three-dimensional medium are reviewed. A new derivation of the transformation of the wavefront curvature matrix at an interface between two inhomogeneous media is given. The derivation is based on a Taylor series expansion of the ray refraction equation at the interface between two inhomogeneous media, and only elementary geometric arguments are used. The wavefront curvature transformation at the interface is obtained by neglecting all terms in the direction of the surface normal. With proper definition of the variables, the derivation is also valid for a reflected wavefront. A simplified transformationmore » rule is derived for a reflected wave of the same type as the incident wave.« less

Complex quantum network geometries: Evolution and phase transitions

NASA Astrophysics Data System (ADS)

Bianconi, Ginestra; Rahmede, Christoph; Wu, Zhihao

2015-08-01

Networks are topological and geometric structures used to describe systems as different as the Internet, the brain, or the quantum structure of space-time. Here we define complex quantum network geometries, describing the underlying structure of growing simplicial 2-complexes, i.e., simplicial complexes formed by triangles. These networks are geometric networks with energies of the links that grow according to a nonequilibrium dynamics. The evolution in time of the geometric networks is a classical evolution describing a given path of a path integral defining the evolution of quantum network states. The quantum network states are characterized by quantum occupation numbers that can be mapped, respectively, to the nodes, links, and triangles incident to each link of the network. We call the geometric networks describing the evolution of quantum network states the quantum geometric networks. The quantum geometric networks have many properties common to complex networks, including small-world property, high clustering coefficient, high modularity, and scale-free degree distribution. Moreover, they can be distinguished between the Fermi-Dirac network and the Bose-Einstein network obeying, respectively, the Fermi-Dirac and Bose-Einstein statistics. We show that these networks can undergo structural phase transitions where the geometrical properties of the networks change drastically. Finally, we comment on the relation between quantum complex network geometries, spin networks, and triangulations.

Complex quantum network geometries: Evolution and phase transitions.

PubMed

Bianconi, Ginestra; Rahmede, Christoph; Wu, Zhihao

2015-08-01

Networks are topological and geometric structures used to describe systems as different as the Internet, the brain, or the quantum structure of space-time. Here we define complex quantum network geometries, describing the underlying structure of growing simplicial 2-complexes, i.e., simplicial complexes formed by triangles. These networks are geometric networks with energies of the links that grow according to a nonequilibrium dynamics. The evolution in time of the geometric networks is a classical evolution describing a given path of a path integral defining the evolution of quantum network states. The quantum network states are characterized by quantum occupation numbers that can be mapped, respectively, to the nodes, links, and triangles incident to each link of the network. We call the geometric networks describing the evolution of quantum network states the quantum geometric networks. The quantum geometric networks have many properties common to complex networks, including small-world property, high clustering coefficient, high modularity, and scale-free degree distribution. Moreover, they can be distinguished between the Fermi-Dirac network and the Bose-Einstein network obeying, respectively, the Fermi-Dirac and Bose-Einstein statistics. We show that these networks can undergo structural phase transitions where the geometrical properties of the networks change drastically. Finally, we comment on the relation between quantum complex network geometries, spin networks, and triangulations.

Hidden symmetries and Lie algebra structures from geometric and supergravity Killing spinors

NASA Astrophysics Data System (ADS)

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.

Modal Substructuring of Geometrically Nonlinear Finite-Element Models

DOE PAGES

Kuether, Robert J.; Allen, Matthew S.; Hollkamp, Joseph J.

2015-12-21

The efficiency of a modal substructuring method depends on the component modes used to reduce each subcomponent model. Methods such as Craig–Bampton have been used extensively to reduce linear finite-element models with thousands or even millions of degrees of freedom down orders of magnitude while maintaining acceptable accuracy. A novel reduction method is proposed here for geometrically nonlinear finite-element models using the fixed-interface and constraint modes of the linearized system to reduce each subcomponent model. The geometric nonlinearity requires an additional cubic and quadratic polynomial function in the modal equations, and the nonlinear stiffness coefficients are determined by applying amore » series of static loads and using the finite-element code to compute the response. The geometrically nonlinear, reduced modal equations for each subcomponent are then coupled by satisfying compatibility and force equilibrium. This modal substructuring approach is an extension of the Craig–Bampton method and is readily applied to geometrically nonlinear models built directly within commercial finite-element packages. The efficiency of this new approach is demonstrated on two example problems: one that couples two geometrically nonlinear beams at a shared rotational degree of freedom, and another that couples an axial spring element to the axial degree of freedom of a geometrically nonlinear beam. The nonlinear normal modes of the assembled models are compared with those of a truth model to assess the accuracy of the novel modal substructuring approach.« less

Modal Substructuring of Geometrically Nonlinear Finite-Element Models

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kuether, Robert J.; Allen, Matthew S.; Hollkamp, Joseph J.

The efficiency of a modal substructuring method depends on the component modes used to reduce each subcomponent model. Methods such as Craig–Bampton have been used extensively to reduce linear finite-element models with thousands or even millions of degrees of freedom down orders of magnitude while maintaining acceptable accuracy. A novel reduction method is proposed here for geometrically nonlinear finite-element models using the fixed-interface and constraint modes of the linearized system to reduce each subcomponent model. The geometric nonlinearity requires an additional cubic and quadratic polynomial function in the modal equations, and the nonlinear stiffness coefficients are determined by applying amore » series of static loads and using the finite-element code to compute the response. The geometrically nonlinear, reduced modal equations for each subcomponent are then coupled by satisfying compatibility and force equilibrium. This modal substructuring approach is an extension of the Craig–Bampton method and is readily applied to geometrically nonlinear models built directly within commercial finite-element packages. The efficiency of this new approach is demonstrated on two example problems: one that couples two geometrically nonlinear beams at a shared rotational degree of freedom, and another that couples an axial spring element to the axial degree of freedom of a geometrically nonlinear beam. The nonlinear normal modes of the assembled models are compared with those of a truth model to assess the accuracy of the novel modal substructuring approach.« less

Second-order Poisson Nernst-Planck solver for ion channel transport

PubMed Central

Zheng, Qiong; Chen, Duan; Wei, Guo-Wei

2010-01-01

The Poisson Nernst-Planck (PNP) theory is a simplified continuum model for a wide variety of chemical, physical and biological applications. Its ability of providing quantitative explanation and increasingly qualitative predictions of experimental measurements has earned itself much recognition in the research community. Numerous computational algorithms have been constructed for the solution of the PNP equations. However, in the realistic ion-channel context, no second order convergent PNP algorithm has ever been reported in the literature, due to many numerical obstacles, including discontinuous coefficients, singular charges, geometric singularities, and nonlinear couplings. The present work introduces a number of numerical algorithms to overcome the abovementioned numerical challenges and constructs the first second-order convergent PNP solver in the ion-channel context. First, a Dirichlet to Neumann mapping (DNM) algorithm is designed to alleviate the charge singularity due to the protein structure. Additionally, the matched interface and boundary (MIB) method is reformulated for solving the PNP equations. The MIB method systematically enforces the interface jump conditions and achieves the second order accuracy in the presence of complex geometry and geometric singularities of molecular surfaces. Moreover, two iterative schemes are utilized to deal with the coupled nonlinear equations. Furthermore, extensive and rigorous numerical validations are carried out over a number of geometries, including a sphere, two proteins and an ion channel, to examine the numerical accuracy and convergence order of the present numerical algorithms. Finally, application is considered to a real transmembrane protein, the Gramicidin A channel protein. The performance of the proposed numerical techniques is tested against a number of factors, including mesh sizes, diffusion coefficient profiles, iterative schemes, ion concentrations, and applied voltages. Numerical predictions are compared with experimental measurements. PMID:21552336

Accounting for optical errors in microtensiometry.

PubMed

Hinton, Zachary R; Alvarez, Nicolas J

2018-09-15

Drop shape analysis (DSA) techniques measure interfacial tension subject to error in image analysis and the optical system. While considerable efforts have been made to minimize image analysis errors, very little work has treated optical errors. There are two main sources of error when considering the optical system: the angle of misalignment and the choice of focal plane. Due to the convoluted nature of these sources, small angles of misalignment can lead to large errors in measured curvature. We demonstrate using microtensiometry the contributions of these sources to measured errors in radius, and, more importantly, deconvolute the effects of misalignment and focal plane. Our findings are expected to have broad implications on all optical techniques measuring interfacial curvature. A geometric model is developed to analytically determine the contributions of misalignment angle and choice of focal plane on measurement error for spherical cap interfaces. This work utilizes a microtensiometer to validate the geometric model and to quantify the effect of both sources of error. For the case of a microtensiometer, an empirical calibration is demonstrated that corrects for optical errors and drastically simplifies implementation. The combination of geometric modeling and experimental results reveal a convoluted relationship between the true and measured interfacial radius as a function of the misalignment angle and choice of focal plane. The validated geometric model produces a full operating window that is strongly dependent on the capillary radius and spherical cap height. In all cases, the contribution of optical errors is minimized when the height of the spherical cap is equivalent to the capillary radius, i.e. a hemispherical interface. The understanding of these errors allow for correct measure of interfacial curvature and interfacial tension regardless of experimental setup. For the case of microtensiometry, this greatly decreases the time for experimental setup and increases experiential accuracy. In a broad sense, this work outlines the importance of optical errors in all DSA techniques. More specifically, these results have important implications for all microscale and microfluidic measurements of interface curvature. Copyright © 2018 Elsevier Inc. All rights reserved.

SMP: A solid modeling program version 2.0

NASA Technical Reports Server (NTRS)

Randall, D. P.; Jones, K. H.; Vonofenheim, W. H.; Gates, R. L.; Matthews, C. G.

1986-01-01

The Solid Modeling Program (SMP) provides the capability to model complex solid objects through the composition of primitive geometric entities. In addition to the construction of solid models, SMP has extensive facilities for model editing, display, and analysis. The geometric model produced by the software system can be output in a format compatible with existing analysis programs such as PATRAN-G. The present version of the SMP software supports six primitives: boxes, cones, spheres, paraboloids, tori, and trusses. The details for creating each of the major primitive types is presented. The analysis capabilities of SMP, including interfaces to existing analysis programs, are discussed.

BladeCAD: An Interactive Geometric Design Tool for Turbomachinery Blades

NASA Technical Reports Server (NTRS)

Miller, Perry L., IV; Oliver, James H.; Miller, David P.; Tweedt, Daniel L.

1996-01-01

A new metthodology for interactive design of turbomachinery blades is presented. Software implementation of the meth- ods provides a user interface that is intuitive to aero-designers while operating with standardized geometric forms. The primary contribution is that blade sections may be defined with respect to general surfaces of revolution which may be defined to represent the path of fluid flow through the turbomachine. The completed blade design is represented as a non-uniform rational B-spline (NURBS) surface and is written to a standard IGES file which is portable to most design, analysis, and manufacturing applications.

Geometric modeling of subcellular structures, organelles, and multiprotein complexes

PubMed Central

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

Geometrically Nonlinear Static Analysis of 3D Trusses Using the Arc-Length Method

NASA Technical Reports Server (NTRS)

Hrinda, Glenn A.

2006-01-01

Rigorous analysis of geometrically nonlinear structures demands creating mathematical models that accurately include loading and support conditions and, more importantly, model the stiffness and response of the structure. Nonlinear geometric structures often contain critical points with snap-through behavior during the response to large loads. Studying the post buckling behavior during a portion of a structure's unstable load history may be necessary. Primary structures made from ductile materials will stretch enough prior to failure for loads to redistribute producing sudden and often catastrophic collapses that are difficult to predict. The responses and redistribution of the internal loads during collapses and possible sharp snap-back of structures have frequently caused numerical difficulties in analysis procedures. The presence of critical stability points and unstable equilibrium paths are major difficulties that numerical solutions must pass to fully capture the nonlinear response. Some hurdles still exist in finding nonlinear responses of structures under large geometric changes. Predicting snap-through and snap-back of certain structures has been difficult and time consuming. Also difficult is finding how much load a structure may still carry safely. Highly geometrically nonlinear responses of structures exhibiting complex snap-back behavior are presented and analyzed with a finite element approach. The arc-length method will be reviewed and shown to predict the proper response and follow the nonlinear equilibrium path through limit points.

Design and optimisation of wheel-rail profiles for adhesion improvement

NASA Astrophysics Data System (ADS)

Liu, B.; Mei, T. X.; Bruni, S.

2016-03-01

This paper describes a study for the optimisation of the wheel profile in the wheel-rail system to increase the overall level of adhesion available at the contact interface, in particular to investigate how the wheel and rail profile combination may be designed to ensure the improved delivery of tractive/braking forces even in poor contact conditions. The research focuses on the geometric combination of both wheel and rail profiles to establish how the contact interface may be optimised to increase the adhesion level, but also to investigate how the change in the property of the contact mechanics at the wheel-rail interface may also lead to changes in the vehicle dynamic behaviour.

Knot soliton in DNA and geometric structure of its free-energy density.

PubMed

Wang, Ying; Shi, Xuguang

2018-03-01

In general, the geometric structure of DNA is characterized using an elastic rod model. The Landau model provides us a new theory to study the geometric structure of DNA. By using the decomposition of the arc unit in the helical axis of DNA, we find that the free-energy density of DNA is similar to the free-energy density of a two-condensate superconductor. By using the φ-mapping topological current theory, the torus knot soliton hidden in DNA is demonstrated. We show the relation between the geometric structure and free-energy density of DNA and the Frenet equations in differential geometry theory are considered. Therefore, the free-energy density of DNA can be expressed by the curvature and torsion of the helical axis.

Apparatus for checking dimensions of workpieces

DOEpatents

Possati, Mario; Golinelli, Guido

1992-01-01

An apparatus for checking features of workpieces with rotational symmetry defining a geometrical axis, which includes a base, rest devices fixed to the base for supporting the workpiece with the geometrical axis horizontally arranged, and a support structure coupled to the base for rotation about a horizontal axis. A counterweight and sensor are coupled to the support structure and movable with the support structure from a rest position, allowing loading of the workpiece to be checked onto the rest devices to a working position where the sensor is brought into cooperation with the workpiece. The axis of rotation of the support structure is arranged below the axis of the workpiece, in correspondence to a vertical geometrical plane passing through the workpiece geometric axis when the workpiece is positioned on the rest devices.

Computer modeling of electromagnetic problems using the geometrical theory of diffraction

NASA Technical Reports Server (NTRS)

Burnside, W. D.

1976-01-01

Some applications of the geometrical theory of diffraction (GTD), a high frequency ray optical solution to electromagnetic problems, are presented. GTD extends geometric optics, which does not take into account the diffractions occurring at edges, vertices, and various other discontinuities. Diffraction solutions, analysis of basic structures, construction of more complex structures, and coupling using GTD are discussed.

Robust Averaging of Covariances for EEG Recordings Classification in Motor Imagery Brain-Computer Interfaces.

PubMed

Uehara, Takashi; Sartori, Matteo; Tanaka, Toshihisa; Fiori, Simone

2017-06-01

The estimation of covariance matrices is of prime importance to analyze the distribution of multivariate signals. In motor imagery-based brain-computer interfaces (MI-BCI), covariance matrices play a central role in the extraction of features from recorded electroencephalograms (EEGs); therefore, correctly estimating covariance is crucial for EEG classification. This letter discusses algorithms to average sample covariance matrices (SCMs) for the selection of the reference matrix in tangent space mapping (TSM)-based MI-BCI. Tangent space mapping is a powerful method of feature extraction and strongly depends on the selection of a reference covariance matrix. In general, the observed signals may include outliers; therefore, taking the geometric mean of SCMs as the reference matrix may not be the best choice. In order to deal with the effects of outliers, robust estimators have to be used. In particular, we discuss and test the use of geometric medians and trimmed averages (defined on the basis of several metrics) as robust estimators. The main idea behind trimmed averages is to eliminate data that exhibit the largest distance from the average covariance calculated on the basis of all available data. The results of the experiments show that while the geometric medians show little differences from conventional methods in terms of classification accuracy in the classification of electroencephalographic recordings, the trimmed averages show significant improvement for all subjects.

Heisenberg equation for a nonrelativistic particle on a hypersurface: From the centripetal force to a curvature induced force

NASA Astrophysics Data System (ADS)

Lian, D. K.; Hu, L. D.; Liu, Q. H.

2017-12-01

In classical mechanics, a nonrelativistic particle constrained on an N - 1 curved hypersurface embedded in N flat space experiences the centripetal force only. In quantum mechanics, the situation is totally different for the presence of the geometric potential. We demonstrate that the motion of the quantum particle is "driven" by not only the centripetal force, but also a curvature induced force proportional to the Laplacian of the mean curvature, which is fundamental in the interface physics, causing curvature driven interface evolution.

Impact of geometric, thermal and tunneling effects on nano-transistors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hu, Langhua; Chen, Duan, E-mail: dchen10@uncc.edu; Wei, Guo-Wei

Electronic transistors are fundamental building blocks of large scale integrated circuits in modern advanced electronic equipments, and their sizes have been down-scaled to nanometers. Modeling and simulations in the framework of quantum dynamics have emerged as important tools to study functional characteristics of these nano-devices. This work explores the effects of geometric shapes of semiconductor–insulator interfaces, phonon–electron interactions, and quantum tunneling of three-dimensional (3D) nano-transistors. First, we propose a two-scale energy functional to describe the electron dynamics in a dielectric continuum of device material. Coupled governing equations, i.e., Poisson–Kohn–Sham (PKS) equations, are derived by the variational principle. Additionally, it ismore » found that at a given channel cross section area and gate voltage, the geometry that has the smallest perimeter of the channel cross section offers the largest channel current, which indicates that ultra-thin nanotransistors may not be very efficient in practical applications. Moreover, we introduce a new method to evaluate quantum tunneling effects in nanotransistors without invoking the comparison of classical and quantum predictions. It is found that at a given channel cross section area and gate voltage, the geometry that has the smallest perimeter of the channel cross section has the smallest quantum tunneling ratio, which indicates that geometric defects can lead to higher geometric confinement and larger quantum tunneling effect. Furthermore, although an increase in the phonon–electron interaction strength reduces channel current, it does not have much impact to the quantum tunneling ratio. Finally, advanced numerical techniques, including second order elliptic interface methods, have been applied to ensure computational accuracy and reliability of the present PKS simulation.« less

Prototypical Organic–Oxide Interface: Intramolecular Resolution of Sexiphenyl on In 2O 3 (111)

DOE PAGES

Wagner, Margareta; Hofinger, Jakob; Setvin, Martin; ...

2018-03-28

The performance of an organic semiconductor device is critically determined by the geometric alignment, orientation, and ordering of the organic molecules. Although an organic multilayer eventually adopts the crystal structure of the organic material, the alignment and configuration at the interface with the substrate/electrode material are essential for charge injection into the organic layer. This work focuses on the prototypical organic semiconductor para-sexiphenyl (6P) adsorbed on In 2O 3(111), the thermodynamically most stable surface of the material that the most common transparent conducting oxide, indium tin oxide, is based on. The onset of nucleation and formation of the first monolayermore » are followed with atomically resolved scanning tunneling microscopy and noncontact atomic force microscopy (nc-AFM). Annealing to 200 °C provides sufficient thermal energy for the molecules to orient themselves along the high-symmetry directions of the surface, leading to a single adsorption site. The AFM data suggests an essentially planar adsorption geometry. With increasing coverage, the 6P molecules first form a loose network with a poor long-range order. Eventually, the molecules reorient into an ordered monolayer. In conclusion, this first monolayer has a densely packed, well-ordered (2 × 1) structure with one 6P per In 2O 3(111) substrate unit cell, that is, a molecular density of 5.64 × 10 13 cm –2.« less

Prototypical Organic–Oxide Interface: Intramolecular Resolution of Sexiphenyl on In 2O 3 (111)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wagner, Margareta; Hofinger, Jakob; Setvin, Martin

The performance of an organic semiconductor device is critically determined by the geometric alignment, orientation, and ordering of the organic molecules. Although an organic multilayer eventually adopts the crystal structure of the organic material, the alignment and configuration at the interface with the substrate/electrode material are essential for charge injection into the organic layer. This work focuses on the prototypical organic semiconductor para-sexiphenyl (6P) adsorbed on In 2O 3(111), the thermodynamically most stable surface of the material that the most common transparent conducting oxide, indium tin oxide, is based on. The onset of nucleation and formation of the first monolayermore » are followed with atomically resolved scanning tunneling microscopy and noncontact atomic force microscopy (nc-AFM). Annealing to 200 °C provides sufficient thermal energy for the molecules to orient themselves along the high-symmetry directions of the surface, leading to a single adsorption site. The AFM data suggests an essentially planar adsorption geometry. With increasing coverage, the 6P molecules first form a loose network with a poor long-range order. Eventually, the molecules reorient into an ordered monolayer. In conclusion, this first monolayer has a densely packed, well-ordered (2 × 1) structure with one 6P per In 2O 3(111) substrate unit cell, that is, a molecular density of 5.64 × 10 13 cm –2.« less

Dynamic and programmable self-assembly of micro-rafts at the air-water interface

PubMed Central

Wang, Wendong; Giltinan, Joshua; Zakharchenko, Svetlana; Sitti, Metin

2017-01-01

Dynamic self-assembled material systems constantly consume energy to maintain their spatiotemporal structures and functions. Programmable self-assembly translates information from individual parts to the collective whole. Combining dynamic and programmable self-assembly in a single platform opens up the possibilities to investigate both types of self-assembly simultaneously and to explore their synergy. This task is challenging because of the difficulty in finding suitable interactions that are both dissipative and programmable. We present a dynamic and programmable self-assembling material system consisting of spinning at the air-water interface circular magnetic micro-rafts of radius 50 μm and with cosinusoidal edge-height profiles. The cosinusoidal edge-height profiles not only create a net dissipative capillary repulsion that is sustained by continuous torque input but also enable directional assembly of micro-rafts. We uncover the layered arrangement of micro-rafts in the patterns formed by dynamic self-assembly and offer mechanistic insights through a physical model and geometric analysis. Furthermore, we demonstrate programmable self-assembly and show that a 4-fold rotational symmetry encoded in individual micro-rafts translates into 90° bending angles and square-based tiling in the assembled structures of micro-rafts. We anticipate that our dynamic and programmable material system will serve as a model system for studying nonequilibrium dynamics and statistical mechanics in the future. PMID:28560332

Dynamic and programmable self-assembly of micro-rafts at the air-water interface.

PubMed

Wang, Wendong; Giltinan, Joshua; Zakharchenko, Svetlana; Sitti, Metin

2017-05-01

Dynamic self-assembled material systems constantly consume energy to maintain their spatiotemporal structures and functions. Programmable self-assembly translates information from individual parts to the collective whole. Combining dynamic and programmable self-assembly in a single platform opens up the possibilities to investigate both types of self-assembly simultaneously and to explore their synergy. This task is challenging because of the difficulty in finding suitable interactions that are both dissipative and programmable. We present a dynamic and programmable self-assembling material system consisting of spinning at the air-water interface circular magnetic micro-rafts of radius 50 μm and with cosinusoidal edge-height profiles. The cosinusoidal edge-height profiles not only create a net dissipative capillary repulsion that is sustained by continuous torque input but also enable directional assembly of micro-rafts. We uncover the layered arrangement of micro-rafts in the patterns formed by dynamic self-assembly and offer mechanistic insights through a physical model and geometric analysis. Furthermore, we demonstrate programmable self-assembly and show that a 4-fold rotational symmetry encoded in individual micro-rafts translates into 90° bending angles and square-based tiling in the assembled structures of micro-rafts. We anticipate that our dynamic and programmable material system will serve as a model system for studying nonequilibrium dynamics and statistical mechanics in the future.

Skin-stiffener interface stresses in composite stiffened panels

NASA Technical Reports Server (NTRS)

Wang, J. T. S.; Biggers, S. B.

1984-01-01

A model and solution method for determining the normal and shear stresses in the interface between the skin and the stiffener attached flange were developed. An efficient, analytical solution procedure was developed and incorporated in a sizing code for stiffened panels. The analysis procedure described provides a means to study the effects of material and geometric design parameters on the interface stresses. These stresses include the normal stress, and the shear stresses in both the longitudinal and the transverse directions. The tendency toward skin/stiffener separation may therefore be minimized by choosing appropriate values for the design variables. The most important design variables include the relative bending stiffnesses of the skin and stiffener attached flange, the bending stiffness of the stiffener web, and the flange width. The longitudinal compressive loads in the flange and skin have significant effects on the interface stresses.

49 CFR Appendix E to Part 236 - Human-Machine Interface (HMI) Design

Code of Federal Regulations, 2013 CFR

2013-10-01

... operator to change position; (4) Arrange controls according to their expected order of use; (5) Group similar controls together; (6) Design for high stimulus-response compatibility (geometric and conceptual); (7) Design safety-critical controls to require more than one positive action to activate (e.g., auto...

49 CFR Appendix E to Part 236 - Human-Machine Interface (HMI) Design

Code of Federal Regulations, 2010 CFR

2010-10-01

... operator to change position; (4) Arrange controls according to their expected order of use; (5) Group similar controls together; (6) Design for high stimulus-response compatibility (geometric and conceptual); (7) Design safety-critical controls to require more than one positive action to activate (e.g., auto...

49 CFR Appendix E to Part 236 - Human-Machine Interface (HMI) Design

Code of Federal Regulations, 2014 CFR

2014-10-01

... operator to change position; (4) Arrange controls according to their expected order of use; (5) Group similar controls together; (6) Design for high stimulus-response compatibility (geometric and conceptual); (7) Design safety-critical controls to require more than one positive action to activate (e.g., auto...

49 CFR Appendix E to Part 236 - Human-Machine Interface (HMI) Design

Code of Federal Regulations, 2011 CFR

2011-10-01

... operator to change position; (4) Arrange controls according to their expected order of use; (5) Group similar controls together; (6) Design for high stimulus-response compatibility (geometric and conceptual); (7) Design safety-critical controls to require more than one positive action to activate (e.g., auto...

49 CFR Appendix E to Part 236 - Human-Machine Interface (HMI) Design

Code of Federal Regulations, 2012 CFR

2012-10-01

... operator to change position; (4) Arrange controls according to their expected order of use; (5) Group similar controls together; (6) Design for high stimulus-response compatibility (geometric and conceptual); (7) Design safety-critical controls to require more than one positive action to activate (e.g., auto...

Perceptual similarity and the neural correlates of geometrical illusions in human brain structure.

PubMed

Axelrod, Vadim; Schwarzkopf, D Samuel; Gilaie-Dotan, Sharon; Rees, Geraint

2017-01-09

Geometrical visual illusions are an intriguing phenomenon, in which subjective perception consistently misjudges the objective, physical properties of the visual stimulus. Prominent theoretical proposals have been advanced attempting to find common mechanisms across illusions. But empirically testing the similarity between illusions has been notoriously difficult because illusions have very different visual appearances. Here we overcome this difficulty by capitalizing on the variability of the illusory magnitude across participants. Fifty-nine healthy volunteers participated in the study that included measurement of individual illusion magnitude and structural MRI scanning. We tested the Muller-Lyer, Ebbinghaus, Ponzo, and vertical-horizontal geometrical illusions as well as a non-geometrical, contrast illusion. We found some degree of similarity in behavioral judgments of all tested geometrical illusions, but not between geometrical illusions and non-geometrical, contrast illusion. The highest similarity was found between Ebbinghaus and Muller-Lyer geometrical illusions. Furthermore, the magnitude of all geometrical illusions, and particularly the Ebbinghaus and Muller-Lyer illusions, correlated with local gray matter density in the parahippocampal cortex, but not in other brain areas. Our findings suggest that visuospatial integration and scene construction processes might partly mediate individual differences in geometric illusory perception. Overall, these findings contribute to a better understanding of the mechanisms behind geometrical illusions.

Influence of stochastic geometric imperfections on the load-carrying behaviour of thin-walled structures using constrained random fields

NASA Astrophysics Data System (ADS)

Lauterbach, S.; Fina, M.; Wagner, W.

2018-04-01

Since structural engineering requires highly developed and optimized structures, the thickness dependency is one of the most controversially debated topics. This paper deals with stability analysis of lightweight thin structures combined with arbitrary geometrical imperfections. Generally known design guidelines only consider imperfections for simple shapes and loading, whereas for complex structures the lower-bound design philosophy still holds. Herein, uncertainties are considered with an empirical knockdown factor representing a lower bound of existing measurements. To fully understand and predict expected bearable loads, numerical investigations are essential, including geometrical imperfections. These are implemented into a stand-alone program code with a stochastic approach to compute random fields as geometric imperfections that are applied to nodes of the finite element mesh of selected structural examples. The stochastic approach uses the Karhunen-Loève expansion for the random field discretization. For this approach, the so-called correlation length l_c controls the random field in a powerful way. This parameter has a major influence on the buckling shape, and also on the stability load. First, the impact of the correlation length is studied for simple structures. Second, since most structures for engineering devices are more complex and combined structures, these are intensively discussed with the focus on constrained random fields for e.g. flange-web-intersections. Specific constraints for those random fields are pointed out with regard to the finite element model. Further, geometrical imperfections vanish where the structure is supported.

Mechanical exfoliation of two-dimensional materials

NASA Astrophysics Data System (ADS)

Gao, Enlai; Lin, Shao-Zhen; Qin, Zhao; Buehler, Markus J.; Feng, Xi-Qiao; Xu, Zhiping

2018-06-01

Two-dimensional materials such as graphene and transition metal dichalcogenides have been identified and drawn much attention over the last few years for their unique structural and electronic properties. However, their rise begins only after these materials are successfully isolated from their layered assemblies or adhesive substrates into individual monolayers. Mechanical exfoliation and transfer are the most successful techniques to obtain high-quality single- or few-layer nanocrystals from their native multi-layer structures or their substrate for growth, which involves interfacial peeling and intralayer tearing processes that are controlled by material properties, geometry and the kinetics of exfoliation. This procedure is rationalized in this work through theoretical analysis and atomistic simulations. We propose a criterion to assess the feasibility for the exfoliation of two-dimensional sheets from an adhesive substrate without fracturing itself, and explore the effects of material and interface properties, as well as the geometrical, kinetic factors on the peeling behaviors and the torn morphology. This multi-scale approach elucidates the microscopic mechanism of the mechanical processes, offering predictive models and tools for the design of experimental procedures to obtain single- or few-layer two-dimensional materials and structures.

Surface profile control of FeNiPt/Pt core/shell nanowires for oxygen reduction reaction

DOE PAGES

Zhu, Huiyuan; Zhang, Sen; Su, Dong; ...

2015-03-18

The ever-increasing energy demand requires renewable energy schemes with low environmental impacts. Electrochemical energy conversion devices, such as fuel cells, combine fuel oxidization and oxygen reduction reactions and have been studied extensively for renewable energy applications. However, their energy conversion efficiency is often limited by kinetically sluggish chemical conversion reactions, especially oxygen reduction reaction (ORR). [1-5] To date, extensive efforts have been put into developing efficient ORR catalysts with controls on catalyst sizes, compositions, shapes and structures. [6-12] Recently, Pt-based catalysts with core/shell and one-dimensional nanowire (NW) morphologies were found to be promising to further enhance ORR catalysis.more » With the core/shell structure, the ORR catalysis of a nanoparticle (NP) catalyst can be tuned by both electronic and geometric effects at the core/shell interface. [10,13,14] With the NW structure, the catalyst interaction with the conductive support can be enhanced to facilitate electron transfer between the support and the NW catalyst and to promote ORR. [11,15,16]« less

Plate tectonics of virus shell assembly and reorganization in phage φ8, a distant relative of mammalian reoviruses.

PubMed

El Omari, Kamel; Sutton, Geoff; Ravantti, Janne J; Zhang, Hanwen; Walter, Thomas S; Grimes, Jonathan M; Bamford, Dennis H; Stuart, David I; Mancini, Erika J

2013-08-06

The hallmark of a virus is its capsid, which harbors the viral genome and is formed from protein subunits, which assemble following precise geometric rules. dsRNA viruses use an unusual protein multiplicity (120 copies) to form their closed capsids. We have determined the atomic structure of the capsid protein (P1) from the dsRNA cystovirus Φ8. In the crystal P1 forms pentamers, very similar in shape to facets of empty procapsids, suggesting an unexpected assembly pathway that proceeds via a pentameric intermediate. Unlike the elongated proteins used by dsRNA mammalian reoviruses, P1 has a compact trapezoid-like shape and a distinct arrangement in the shell, with two near-identical conformers in nonequivalent structural environments. Nevertheless, structural similarity with the analogous protein from the mammalian viruses suggests a common ancestor. The unusual shape of the molecule may facilitate dramatic capsid expansion during phage maturation, allowing P1 to switch interaction interfaces to provide capsid plasticity. Copyright © 2013 The Authors. Published by Elsevier Inc. All rights reserved.

Spatial Precision in Magnetic Resonance Imaging–Guided Radiation Therapy: The Role of Geometric Distortion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Weygand, Joseph, E-mail: jw2899@columbia.edu; The University of Texas Graduate School of Biomedical Sciences at Houston, Houston, Texas; Fuller, Clifton David

2016-07-15

Because magnetic resonance imaging–guided radiation therapy (MRIgRT) offers exquisite soft tissue contrast and the ability to image tissues in arbitrary planes, the interest in this technology has increased dramatically in recent years. However, intrinsic geometric distortion stemming from both the system hardware and the magnetic properties of the patient affects MR images and compromises the spatial integrity of MRI-based radiation treatment planning, given that for real-time MRIgRT, precision within 2 mm is desired. In this article, we discuss the causes of geometric distortion, describe some well-known distortion correction algorithms, and review geometric distortion measurements from 12 studies, while taking into accountmore » relevant imaging parameters. Eleven of the studies reported phantom measurements quantifying system-dependent geometric distortion, while 2 studies reported simulation data quantifying magnetic susceptibility–induced geometric distortion. Of the 11 studies investigating system-dependent geometric distortion, 5 reported maximum measurements less than 2 mm. The simulation studies demonstrated that magnetic susceptibility–induced distortion is typically smaller than system-dependent distortion but still nonnegligible, with maximum distortion ranging from 2.1 to 2.6 mm at a field strength of 1.5 T. As expected, anatomic landmarks containing interfaces between air and soft tissue had the largest distortions. The evidence indicates that geometric distortion reduces the spatial integrity of MRI-based radiation treatment planning and likely diminishes the efficacy of MRIgRT. Better phantom measurement techniques and more effective distortion correction algorithms are needed to achieve the desired spatial precision.« less

A protein relational database and protein family knowledge bases to facilitate structure-based design analyses.

PubMed

Mobilio, Dominick; Walker, Gary; Brooijmans, Natasja; Nilakantan, Ramaswamy; Denny, R Aldrin; Dejoannis, Jason; Feyfant, Eric; Kowticwar, Rupesh K; Mankala, Jyoti; Palli, Satish; Punyamantula, Sairam; Tatipally, Maneesh; John, Reji K; Humblet, Christine

2010-08-01

The Protein Data Bank is the most comprehensive source of experimental macromolecular structures. It can, however, be difficult at times to locate relevant structures with the Protein Data Bank search interface. This is particularly true when searching for complexes containing specific interactions between protein and ligand atoms. Moreover, searching within a family of proteins can be tedious. For example, one cannot search for some conserved residue as residue numbers vary across structures. We describe herein three databases, Protein Relational Database, Kinase Knowledge Base, and Matrix Metalloproteinase Knowledge Base, containing protein structures from the Protein Data Bank. In Protein Relational Database, atom-atom distances between protein and ligand have been precalculated allowing for millisecond retrieval based on atom identity and distance constraints. Ring centroids, centroid-centroid and centroid-atom distances and angles have also been included permitting queries for pi-stacking interactions and other structural motifs involving rings. Other geometric features can be searched through the inclusion of residue pair and triplet distances. In Kinase Knowledge Base and Matrix Metalloproteinase Knowledge Base, the catalytic domains have been aligned into common residue numbering schemes. Thus, by searching across Protein Relational Database and Kinase Knowledge Base, one can easily retrieve structures wherein, for example, a ligand of interest is making contact with the gatekeeper residue.

Coordinating subdomains of ferritin protein cages with catalysis and biomineralization viewed from the C4 cage axes.

PubMed

Theil, Elizabeth C; Turano, Paola; Ghini, Veronica; Allegrozzi, Marco; Bernacchioni, Caterina

2014-06-01

Integrated ferritin protein cage function is the reversible synthesis of protein-caged, solid Fe2O3·H2O minerals from Fe(2+) for metabolic iron concentrates and oxidant protection; biomineral order differs in different ferritin proteins. The conserved 432 geometric symmetry of ferritin protein cages parallels the subunit dimer, trimer, and tetramer interfaces, and coincides with function at several cage axes. Multiple subdomains distributed in the self-assembling ferritin nanocages have functional relationships to cage symmetry such as Fe(2+) transport though ion channels (threefold symmetry), biomineral nucleation/order (fourfold symmetry), and mineral dissolution (threefold symmetry) studied in ferritin variants. On the basis of the effects of natural or synthetic subunit dimer cross-links, cage subunit dimers (twofold symmetry) influence iron oxidation and mineral dissolution. 2Fe(2+)/O2 catalysis in ferritin occurs in single subunits, but with cooperativity (n = 3) that is possibly related to the structure/function of the ion channels, which are constructed from segments of three subunits. Here, we study 2Fe(2+) + O2 protein catalysis (diferric peroxo formation) and dissolution of ferritin Fe2O3·H2O biominerals in variants with altered subunit interfaces for trimers (ion channels), E130I, and external dimer surfaces (E88A) as controls, and altered tetramer subunit interfaces (L165I and H169F). The results extend observations on the functional importance of structure at ferritin protein twofold and threefold cage axes to show function at ferritin fourfold cage axes. Here, conserved amino acids facilitate dissolution of ferritin-protein-caged iron biominerals. Biological and nanotechnological uses of ferritin protein cage fourfold symmetry and solid-state mineral properties remain largely unexplored.

Coordinating Subdomains of Ferritin Protein Cages with Catalysis and Biomineralization viewed from the C4 Cage Axes

PubMed Central

Theil, Elizabeth C.; Turano, Paola; Ghini, Veronica; Allegrozzi, Marco; Bernacchioni, Caterina

2014-01-01

Integrated ferritin protein cage function is the reversible synthesis of protein-caged, solid Fe2O3•H2O minerals from Fe2+, for metabolic iron concentrates and oxidant protection; biomineral order varies in different ferritin proteins. The conserved 4, 3, 2 geometric symmetry of ferritin protein cages, parallels subunit dimer, trimer and tetramer interfaces, and coincides with function at several cage axes. Multiple subdomains distributed in the self- assembling ferritin nanocages have functional relationships to cage symmetry such as Fe2+ transport though ion channels (3-fold symmetry), biomineral nucleation/order (4-fold symmetry) and mineral dissolution (3-fold symmetry) studied in ferritin variants. Cage subunit dimers (2-fold symmetry) influence iron oxidation and mineral dissolution, based on effects of natural or synthetic subunit dimer crosslinks. 2Fe2+/O2 catalysis in ferritin occurs in single subunits, but with cooperativity (n=3) that is possibly related to the structure/function of the ion channels, which are constructed from segments of 3 subunits. Here, we study 2Fe2+ + O2 protein catalysis (diferric peroxo formation) and dissolution of ferritin Fe2O3•H2O biominerals in variants with altered subunit interfaces for trimers (ion channels), E130I, and external dimer surfaces (E88A) as controls, and altered tetramer subunit interfaces (L165I and H169F). The results extend observations on the functional importance of structure at ferritin protein 2-fold and 3-fold cage axes to show function at ferritin 4-fold cage axes. Here, conserved amino acids facilitate dissolution of ferritin protein-caged iron biominerals. Biological and nanotechnological uses of ferritin protein cage 4-fold symmetry and solid state mineral properties remain largely unexplored. PMID:24504941

Imaging Internal Structure of Long Bones Using Wave Scattering Theory.

PubMed

Zheng, Rui; Le, Lawrence H; Sacchi, Mauricio D; Lou, Edmond

2015-11-01

An ultrasonic wavefield imaging method is developed to reconstruct the internal geometric properties of long bones using zero-offset data acquired axially on the bone surface. The imaging algorithm based on Born scattering theory is implemented with the conjugate gradient iterative method to reconstruct an optimal image. In the case of a multilayered velocity model, ray tracing through a smooth medium is used to calculate the traveled distance and traveling time. The method has been applied to simulated and real data. The results indicate that the interfaces of the top cortex are accurately imaged and correspond favorably to the original model. The reconstructed bottom cortex below the marrow is less accurate mainly because of the low signal-to-noise ratio. The current imaging method has successfully recovered the top cortical layer, providing a potential tool to investigate the internal structures of long bone cortex for osteoporosis assessment. Copyright © 2015 World Federation for Ultrasound in Medicine & Biology. Published by Elsevier Inc. All rights reserved.

Coupling to Tamm-plasmon-polaritons: dependence on structural parameters

NASA Astrophysics Data System (ADS)

Kumari, Anupa; Kumar, Samir; Shukla, Mukesh Kumar; Kumar, Govind; Sona Maji, Partha; Vijaya, R.; Das, Ritwick

2018-06-01

Tamm plasmon-polaritons (TPPs), formed at the interface of a plasmon-active metal and a distributed Bragg reflector (DBR), are characterized by sharp resonances in the reflection spectrum. The features of these sharp TPP resonances are primarily dictated by the structural parameters as well as by the nature of materials of the constituent DBR and metal. In the present investigation, we experimentally and theoretically analyze the role played by the DBR parameters and the metal layer thickness in determining the efficiency of TPP-mode excitation using plane waves. The findings reveal that the minimum in the reflection spectrum depicting the TPP resonance is strongly influenced by the thickness of plasmon-active metal film as well as the number of DBR unit cells. In fact, there exists an optimum combination of the geometrical parameters for achieving a maximum coupling to TPP modes. A brief theoretical analysis elucidating the underlying mechanism behind such observations is also presented so as to optimally design TPP-based architectures for different applications.

Evaporation-Induced Assembly of Quantum Dots into Nanorings

PubMed Central

Chen, Jixin; Liao, Wei-Ssu; Chen, Xin; Yang, Tinglu; Wark, Stacey E.; Son, Dong Hee; Batteas, James D.; Cremer, Paul S.

2011-01-01

Herein, we demonstrate the controlled formation of two-dimensional periodic arrays of ring-shaped nanostructures assembled from CdSe semiconductor quantum dots (QDs). The patterns were fabricated by using an evaporative templating method. This involves the introduction of an aqueous solution containing both quantum dots and polystyrene microspheres onto the surface of a planar hydrophilic glass substrate. The quantum dots became confined to the meniscus of the microspheres during evaporation, which drove ring assembly via capillary forces at the polystyrene sphere/glass substrate interface. The geometric parameters for nanoring formation could be controlled by tuning the size of the microspheres and the concentration of the QDs employed. This allowed hexagonal arrays of nanorings to be formed with thicknesses ranging from single dot necklaces to thick multilayer structures over surface areas of many square millimeters. Moreover, the diameter of the ring structures could be simultaneously controlled. A simple model was employed to explain the forces involved in the formation of nanoparticle nanorings. PMID:19206264

Geometrical effects on the concentrated behavior of heat flux in metamaterials thermal harvesting devices

NASA Astrophysics Data System (ADS)

Xu, Guoqiang; Zhang, Haochun; Xie, Ming; Jin, Yan

2017-10-01

Thermal harvesting devices based on transformation optics, which can manipulate the heat flux concentration significantly through rational arrangements of the conductivities, have attracted considerable interest owing to several great potential applications of the technique for high-efficiency thermal conversion and collection. However, quantitative studies on the geometrical effects, particularly wedge angles, on the harvesting behaviors are rare. In this paper, we adopt wedge structure-based thermal harvesting schemes, and focus on the effects of the geometrical parameters including the radii ratios and wedge angles on the harvesting performance. The temperature deformations at the boundaries of the compressional region and temperature gradients for the different schemes with varying design parameters are investigated. Moreover, a concept for temperature stabilization was derived to evaluate the fluctuation in the energy distributions. In addition, the effects of interface thermal resistances have been investigated. Considering the changes in the radii ratios and wedge angles, we proposed a modification of the harvesting efficiency to quantitatively assess the concentration performance, which was verified through random tests and previously fabricated devices. In general, this study indicates that a smaller radii ratio contributes to a better harvesting behavior, but causes larger perturbations in the thermal profiles owing to a larger heat loss. We also find that a smaller wedge angle is beneficial to ensuring a higher concentration efficiency with less energy perturbations. These findings can be used to guide the improvement of a thermal concentrator with a high efficiency in reference to its potential applications as novel heat storage, thermal sensors, solar cells, and thermoelectric devices.

Cell sheet mechanics: How geometrical constraints induce the detachment of cell sheets from concave surfaces.

PubMed

Yamashita, Tadahiro; Kollmannsberger, Philip; Mawatari, Kazuma; Kitamori, Takehiko; Vogel, Viola

2016-11-01

Despite of the progress made to engineer structured microtissues such as BioMEMS and 3D bioprinting, little control exists how microtissues transform as they mature, as the misbalance between cell-generated forces and the strength of cell-cell and cell-substrate contacts can result in unintended tissue deformations and ruptures. To develop a quantitative perspective on how cellular contractility, scaffold curvature and cell-substrate adhesion control such rupture processes, human aortic smooth muscle cells were grown on glass substrates with submillimeter semichannels. We quantified cell sheet detachment from 3D confocal image stacks as a function of channel curvature and cell sheet tension by adding different amounts of Blebbistatin and TGF-β to inhibit or enhance cell contractility, respectively. We found that both higher curvature and higher contractility increased the detachment probability. Variations of the adhesive strength of the protein coating on the substrate revealed that the rupture plane was localized along the substrate-extracellular matrix interface for non-covalently adsorbed adhesion proteins, while the collagen-integrin interface ruptured when collagen I was covalently crosslinked to the substrate. Finally, a simple mechanical model is introduced that quantitatively explains how the tuning of substrate curvature, cell sheet contractility and adhesive strength can be used as tunable parameters as summarized in a first semi-quantitative phase diagram. These parameters can thus be exploited to either inhibit or purposefully induce a collective detachment of sheet-like microtissues for the use in tissue engineering and regenerative therapies. Despite of the significant progress in 3D tissue fabrication technologies at the microscale, there is still no quantitative model that can predict if cells seeded on a 3D structure maintain the imposed geometry while they form a continuous microtissue. Especially, detachment or loss of shape control of growing tissue is a major concern when designing 3D-structured scaffolds. Utilizing semi-cylindrical channels and vascular smooth muscle cells, we characterized how geometrical and mechanical parameters such as curvature of the substrate, cellular contractility, or protein-substrate adhesion strength tune the catastrophic detachment of microtissue. Observed results were rationalized by a theoretical model. The phase diagram showing how unintended tissue detachment progresses would help in designing of mechanically-balanced 3D scaffolds in future tissue engineering applications. Copyright © 2016. Published by Elsevier Ltd.

Small-scale Forearc Structure from Residual Bathymetry and Vertical Gravity Gradients at the Cocos-North America Subduction Zone offshore Mexico

NASA Astrophysics Data System (ADS)

Garcia, E. S. M.; Ito, Y.

2017-12-01

The subduction of topographic relief on the incoming plate at subduction zones causes deformation of the plate interface as well as the overriding plate. Whether the resulting geometric irregularities play any role in inhibiting or inducing seismic rupture is a topic of relevance for megathrust earthquake source studies. A method to discern the small-scale structure at subduction zone forearcs was recently developed by Bassett and Watts (2015). Their technique constructs an ensemble average of the trench-perpendicular topography, and the removal of this regional tectonic signal reveals the short-wavelength residual bathymetric anomalies. Using examples from selected areas at the Tonga, Mariana, and Japan subduction zones, they were able to link residual bathymetric anomalies to the subduction of seamount chains, given the similarities in wavelength and amplitude to the morphology of seamounts that have yet to subduct. We focus here on an analysis of forearc structures found in the Mexico segment of the Middle America subduction zone, and their potential mechanical interaction with areas on the plate interface that have been previously identified as source regions for earthquake ruptures and aseismic events. We identified several prominent residual bathymetric anomalies off the Guerrero and Oaxaca coastlines, mainly in the shallow portion of the plate interface and between 15 and 50 kilometers away from the trench axis. The residual amplitude of these bathymetric anomalies is typically in the hundreds of meters. Some of the residual bathymetric anomalies offshore Oaxaca are found landward of seamount chains on the incoming Cocos Plate, suggesting that these anomalies are associated with the prior subduction of seamounts at the margin. We also separated the residual and regional components of satellite-based vertical gravity gradient data using a directional median filter to isolate the possible gravity signals from the seamount edifices.

Geometrical optics analysis of the structural imperfection of retroreflection corner cubes with a nonlinear conjugate gradient method.

PubMed

Kim, Hwi; Min, Sung-Wook; Lee, Byoungho

2008-12-01

Geometrical optics analysis of the structural imperfection of retroreflection corner cubes is described. In the analysis, a geometrical optics model of six-beam reflection patterns generated by an imperfect retroreflection corner cube is developed, and its structural error extraction is formulated as a nonlinear optimization problem. The nonlinear conjugate gradient method is employed for solving the nonlinear optimization problem, and its detailed implementation is described. The proposed method of analysis is a mathematical basis for the nondestructive optical inspection of imperfectly fabricated retroreflection corner cubes.

Crash-Energy Absorbing Composite Structure and Method of Fabrication

NASA Technical Reports Server (NTRS)

Kellas, Sotiris (Inventor); Carden, Huey D. (Inventor)

1998-01-01

A stand-alone, crash-energy absorbing structure and fabrication method are provided. A plurality of adjoining rigid cells are each constructed of resin-cured fiber reinforcement and are arranged in a geometric configuration. The geometric configuration of cells is integrated by means of continuous fibers wrapped thereabout in order to maintain the cells in the geometric configuration. The cured part results in a net shape, stable structure that can function on its own with no additional reinforcement and can withstand combined loading while crushing in a desired direction.

Geometric and frequency EMI sounding of estuarine earthen flood defence embankments in Ireland using 1D inversion models

NASA Astrophysics Data System (ADS)

Viganotti, Matteo; Jackson, Ruth; Krahn, Hartmut; Dyer, Mark

2013-05-01

Earthen flood defence embankments are linear structures, raised above the flood plain, that are commonly used as flood defences in rural settings; these are often relatively old structures constructed using locally garnered material and of which little is known in terms of design and construction. Alarmingly, it is generally reported that a number of urban developments have expanded to previously rural areas; hence, acquiring knowledge about the flood defences protecting these areas has risen significantly in the agendas of basin and asset managers. This paper focusses, by reporting two case studies, on electromagnetic induction (EMI) methods that would efficiently complement routine visual inspections and would represent a first step to more detailed investigations. Evaluation of the results is presented by comparison with ERT profiles and intrusive investigation data. The EM data, acquired using a GEM-2 apparatus for frequency sounding and an EM-31 apparatus for geometrical sounding, has been handled using the prototype eGMS software tool, being developed by the eGMS international research consortium; the depth sounding data interpretation was assisted by 1D inversions obtained with the EM1DFM software developed by the University of British Columbia. Although both sounding methods showed some limitations, the models obtained were consistent with ERT models and the techniques were useful screening methods for the identification of areas of interest, such as material interfaces or potential seepage areas, within the embankment structure: 1D modelling improved the rapid assessment of earthen flood defence embankments in an estuarine environment; evidence that EMI sounding could play an important role as a monitoring tool or as a first step towards more detailed investigations.

Symmetric wetting heterogeneity suppresses fluid displacement hysteresis in granular piles

NASA Astrophysics Data System (ADS)

Moosavi, R.; Schröter, M.; Herminghaus, S.

2018-02-01

We investigate experimentally the impact of heterogeneity on the capillary pressure hysteresis in fluid invasion of model porous media. We focus on symmetric heterogeneity, where the contact angles the fluid interface makes with the oil-wet (θ1) and the water-wet (θ2) beads add up to π . While enhanced heterogeneity is usually known to increase hysteresis phenomena, we find that hysteresis is greatly reduced when heterogeneities in wettability are introduced. On the contrary, geometric heterogeneity (like bidisperse particle size) does not lead to such an effect. We provide a qualitative explanation of this surprising result, resting on rather general geometric arguments.

GOATS Image Projection Component

NASA Technical Reports Server (NTRS)

Haber, Benjamin M.; Green, Joseph J.

2011-01-01

When doing mission analysis and design of an imaging system in orbit around the Earth, answering the fundamental question of imaging performance requires an understanding of the image products that will be produced by the imaging system. GOATS software represents a series of MATLAB functions to provide for geometric image projections. Unique features of the software include function modularity, a standard MATLAB interface, easy-to-understand first-principles-based analysis, and the ability to perform geometric image projections of framing type imaging systems. The software modules are created for maximum analysis utility, and can all be used independently for many varied analysis tasks, or used in conjunction with other orbit analysis tools.

Visualization of the equilibrium position of colloidal particles at fluid-water interfaces by deposition of nanoparticles

NASA Astrophysics Data System (ADS)

Sabapathy, Manigandan; Kollabattula, Viswas; Basavaraj, Madivala G.; Mani, Ethayaraja

2015-08-01

We present a general yet simple method to measure the contact angle of colloidal particles at fluid-water interfaces. In this method, the particles are spread at the required fluid-water interface as a monolayer. In the water phase a chemical reaction involving reduction of a metal salt such as aurochloric acid is initiated. The metal grows as a thin film or islands of nanoparticles on the particle surface exposed to the water side of the interface. Analyzing the images of particles by high resolution scanning microscopy (HRSEM), we trace the three phase contact line up to which deposition of the metal film occurs. From geometrical relations, the three phase contact angle is then calculated. We report the measurements of the contact angle of silica and polystyrene (PS) particles at different interfaces such as air-water, decane-water and octanol-water. We have also applied this method to measure the contact angle of surfactant treated polystyrene particles at the air-water interface, and we find a non-monotonic change of the contact angle with the concentration of the surfactant. Our results are compared with the well-known gel trapping technique and we find good comparison with previous measurements.We present a general yet simple method to measure the contact angle of colloidal particles at fluid-water interfaces. In this method, the particles are spread at the required fluid-water interface as a monolayer. In the water phase a chemical reaction involving reduction of a metal salt such as aurochloric acid is initiated. The metal grows as a thin film or islands of nanoparticles on the particle surface exposed to the water side of the interface. Analyzing the images of particles by high resolution scanning microscopy (HRSEM), we trace the three phase contact line up to which deposition of the metal film occurs. From geometrical relations, the three phase contact angle is then calculated. We report the measurements of the contact angle of silica and polystyrene (PS) particles at different interfaces such as air-water, decane-water and octanol-water. We have also applied this method to measure the contact angle of surfactant treated polystyrene particles at the air-water interface, and we find a non-monotonic change of the contact angle with the concentration of the surfactant. Our results are compared with the well-known gel trapping technique and we find good comparison with previous measurements. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr03369a

Experimental and theoretical analysis of integrated circuit (IC) chips on flexible substrates subjected to bending

NASA Astrophysics Data System (ADS)

Chen, Ying; Yuan, Jianghong; Zhang, Yingchao; Huang, Yonggang; Feng, Xue

2017-10-01

The interfacial failure of integrated circuit (IC) chips integrated on flexible substrates under bending deformation has been studied theoretically and experimentally. A compressive buckling test is used to impose the bending deformation onto the interface between the IC chip and the flexible substrate quantitatively, after which the failed interface is investigated using scanning electron microscopy. A theoretical model is established based on the beam theory and a bi-layer interface model, from which an analytical expression of the critical curvature in relation to the interfacial failure is obtained. The relationships between the critical curvature, the material, and the geometric parameters of the device are discussed in detail, providing guidance for future optimization flexible circuits based on IC chips.

Stiffener-skin interactions in pressure-loaded composite panels

NASA Technical Reports Server (NTRS)

Loup, D. C.; Hyer, M. W.; Starnes, J. H., Jr.

1986-01-01

The effects of flange thickness, web height, and skin stiffness on the strain distributions in the skin-stiffener interface region of pressure-loaded graphite-epoxy panels, stiffened by the type-T stiffener, were examined at pressure levels up to one atmosphere. The results indicate that at these pressures geometric nonlinearities are important, and that the overall stiffener stiffness has a significant effect on panel response, particularly on the out-of-plane deformation or pillowing of the skin. The strain gradients indicated that the interface between the skin and the stiffener experiences two components of shear stress, in addition to a normal (peel) stress. Thus, the skin-stiffener interface problem is a three-dimensional problem rather than a two-dimensional one, as is often assumed.

Planar incompressible Navier-Stokes and Euler equations: A geometric formulation

NASA Astrophysics Data System (ADS)

Dimitriou, Ioannis

2017-11-01

In this paper, a novel geometric approach for studying steady, two-dimensional, incompressible flows has been thoroughly developed. The continuity and momentum equations were expressed in the flow's intrinsic coordinate system in order to "accommodate" the geometric parameters characterizing it, namely, the local curvatures of the streamlines and their orthogonal trajectories. As a result, a new description of the governing equations was obtained, in which the concerned variables are the velocity magnitude v and a new quantity which was named geometric vorticity, Γ. The latter is defined by the curl of the global curvature vector KG and can be interpreted as the geometric signature of the known vorticity Ω. This approach leads to a new formulation of the Navier-Stokes and Euler equations, the so-called "velocity-curvature" formulation. In this framework, an expression for the flow velocity as a function of geometric parameters only was developed. This reveals that the physical information of a steady incompressible flow is imprinted in its geometry. It is this insight that makes the aforementioned formulation not only conceptually different to the existing classical descriptions, traditionally employed in both analytical and numerical applications, but also attractive, due to the advantages that it could provide at a theoretical and an experimental level. Finally, the derived results are briefly discussed, while emphasizing the implications that the identified geometry-physics interface might have in the future for planar flow analysis.

Geometrical Vortex Lattice Pinning and Melting in YBaCuO Submicron Bridges.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Papari, G. P.; Glatz, A.; Carillo, F.

Since the discovery of high-temperature superconductors (HTSs), most efforts of researchers have been focused on the fabrication of superconducting devices capable of immobilizing vortices, hence of operating at enhanced temperatures and magnetic fields. Recent findings that geometric restrictions may induce self-arresting hypervortices recovering the dissipation-free state at high fields and temperatures made superconducting strips a mainstream of superconductivity studies. Here in this paper we report on the geometrical melting of the vortex lattice in a wide YBCO submicron bridge preceded by magnetoresistance (MR) oscillations fingerprinting the underlying regular vortex structure. Combined magnetoresistance measurements and numerical simulations unambiguously relate the resistancemore » oscillations to the penetration of vortex rows with intermediate geometrical pinning and uncover the details of geometrical melting. Our findings offer a reliable and reproducible pathway for controlling vortices in geometrically restricted nanodevices and introduce a novel technique of geometrical spectroscopy, inferring detailed information of the structure of the vortex system through a combined use of MR curves and large-scale simulations.« less

Geometrical Vortex Lattice Pinning and Melting in YBaCuO Submicron Bridges.

DOE PAGES

Papari, G. P.; Glatz, A.; Carillo, F.; ...

2016-12-23

Since the discovery of high-temperature superconductors (HTSs), most efforts of researchers have been focused on the fabrication of superconducting devices capable of immobilizing vortices, hence of operating at enhanced temperatures and magnetic fields. Recent findings that geometric restrictions may induce self-arresting hypervortices recovering the dissipation-free state at high fields and temperatures made superconducting strips a mainstream of superconductivity studies. Here in this paper we report on the geometrical melting of the vortex lattice in a wide YBCO submicron bridge preceded by magnetoresistance (MR) oscillations fingerprinting the underlying regular vortex structure. Combined magnetoresistance measurements and numerical simulations unambiguously relate the resistancemore » oscillations to the penetration of vortex rows with intermediate geometrical pinning and uncover the details of geometrical melting. Our findings offer a reliable and reproducible pathway for controlling vortices in geometrically restricted nanodevices and introduce a novel technique of geometrical spectroscopy, inferring detailed information of the structure of the vortex system through a combined use of MR curves and large-scale simulations.« less

Charging and geometric effects on conduction through Anthracene molecular junctions

NASA Astrophysics Data System (ADS)

Kaur, Rupan Preet; Sawhney, Ravinder Singh; Engles, Derick

We studied the geometric effects on the charge transfer through the anthracenedithiol (ADT) molecular junction using density functional theory combined with the non-equilibrium Green’s function approach. Two major geometric aspects, bond length and bond angle, were moderated to optimize the electrical conduction. From the results established in this paper, we found that the electrical conduction can be tuned from 0.2 G0 to 0.9 G0 by varying the Au-S bond length, whereas the moderation of bonding angle assayed a minor change from 0.37 G0 to 0.47 G0. We attributed this escalating zero bias conductance to the increasing charge on the terminal sulfur atom of the ADT molecule, which increased the energy of the HOMO orbital towards Fermi level and exhibited a semi-metallic behaviour. Therefore, geometry plays a critical role in deciding the charge transport through the metal/molecule interface.

Analysis for delamination initiation in postbuckled dropped-ply laminates

NASA Technical Reports Server (NTRS)

Davila, Carlos G.; Johnson, Eric R.

1992-01-01

The compression strength of dropped-ply, graphite-epoxy laminated plates for the delamination mode of failure is studied by analysis and corroborated with experiments. The nonlinear response of the test specimens is modeled by a geometrically nonlinear finite element analysis. The methodology for predicting delamination is based on a quadratic interlaminar stress criterion evaluated at a characteristic distance from the ply drop-off. The compression strength of specimens exhibiting a linear response is greater than the compression strength of specimens with the same layup exhibiting a geometrically nonlinear response. The analyses for both linear and nonlinear response show that severe interlaminar stress gradients occur in the interfaces at the drop-off because of the thickness/stiffness discontinuity. However, these interlaminar stress distributions are altered in the geometrically nonlinear response such that, with increasing load, their growth at the center of the laminate is retarded while their growth near the unloaded supported edge is increased.

Relating electronic and geometric structure of atomic layer deposited BaTiO 3 to its electrical properties

DOE PAGES

Torgersen, Jan; Acharya, Shinjita; Dadlani, Anup Lal; ...

2016-03-24

Atomic layer deposition allows the fabrication of BaTiO 3 (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 (RuO 2 and SiO 2) 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 energymore » 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 RuO 2 and its distorted growth on SiO 2. As a result, 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.« less

BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations.

PubMed

Fu, Haohao; Gumbart, James C; Chen, Haochuan; Shao, Xueguang; Cai, Wensheng; Chipot, Christophe

2018-03-26

Quantifying protein-ligand binding has attracted the attention of both theorists and experimentalists for decades. Many methods for estimating binding free energies in silico have been reported in recent years. Proper use of the proposed strategies requires, however, adequate knowledge of the protein-ligand complex, the mathematical background for deriving the underlying theory, and time for setting up the simulations, bookkeeping, and postprocessing. Here, to minimize human intervention, we propose a toolkit aimed at facilitating the accurate estimation of standard binding free energies using a geometrical route, coined the binding free-energy estimator (BFEE), and introduced it as a plug-in of the popular visualization program VMD. Benefitting from recent developments in new collective variables, BFEE can be used to generate the simulation input files, based solely on the structure of the complex. Once the simulations are completed, BFEE can also be utilized to perform the post-treatment of the free-energy calculations, allowing the absolute binding free energy to be estimated directly from the one-dimensional potentials of mean force in simulation outputs. The minimal amount of human intervention required during the whole process combined with the ergonomic graphical interface makes BFEE a very effective and practical tool for the end-user.

The Neural-fuzzy Thermal Error Compensation Controller on CNC Machining Center

NASA Astrophysics Data System (ADS)

Tseng, Pai-Chung; Chen, Shen-Len

The geometric errors and structural thermal deformation are factors that influence the machining accuracy of Computer Numerical Control (CNC) machining center. Therefore, researchers pay attention to thermal error compensation technologies on CNC machine tools. Some real-time error compensation techniques have been successfully demonstrated in both laboratories and industrial sites. The compensation results still need to be enhanced. In this research, the neural-fuzzy theory has been conducted to derive a thermal prediction model. An IC-type thermometer has been used to detect the heat sources temperature variation. The thermal drifts are online measured by a touch-triggered probe with a standard bar. A thermal prediction model is then derived by neural-fuzzy theory based on the temperature variation and the thermal drifts. A Graphic User Interface (GUI) system is also built to conduct the user friendly operation interface with Insprise C++ Builder. The experimental results show that the thermal prediction model developed by neural-fuzzy theory methodology can improve machining accuracy from 80µm to 3µm. Comparison with the multi-variable linear regression analysis the compensation accuracy is increased from ±10µm to ±3µm.

Quasi-stationary states of an electron with linearly dependent effective mass in an open nanostructure within transmission coefficient and S-matrix methods

NASA Astrophysics Data System (ADS)

Seti, Julia; Tkach, Mykola; Voitsekhivska, Oxana

2018-03-01

The exact solutions of the Schrödinger equation for a double-barrier open semiconductor plane nanostructure are obtained by using two different approaches, within the model of the rectangular potential profile and the continuous position-dependent effective mass of the electron. The transmission coefficient and scattering matrix are calculated for the double-barrier nanostructure. The resonance energies and resonance widths of the electron quasi-stationary states are analyzed as a function of the size of the near-interface region between wells and barriers, where the effective mass linearly depends on the coordinate. It is established that, in both methods, the increasing size affects in a qualitatively similar way the spectral characteristics of the states, shifting the resonance energies into the low- or high-energy region and increasing the resonance widths. It is shown that the relative difference of resonance energies and widths of a certain state, obtained in the model of position-dependent effective mass and in the widespread abrupt model in physically correct range of near-interface sizes, does not exceed 0.5% and 5%, respectively, independently of the other geometrical characteristics of the structure.

Nanoplasmonically Engineered Interfaces on Amorphous TiO2 for Highly Efficient Photocatalysis in Hydrogen Evolution.

PubMed

Liang, Huijun; Meng, Qiuxia; Wang, Xiaobing; Zhang, Hucheng; Wang, Jianji

2018-04-25

The nanoplasmonic metal-driven photocatalytic activity depends heavily on the spacing between metal nanoparticles (NPs) and semiconductors, and this work shows that ethylene glycol (EG) is an ideal candidate for interface spacer. Controlling the synthetic systems at pH 3, the composite of Ag NPs with EG-stabilized amorphous TiO 2 (Ag/TiO 2 -3) was synthesized by the facile light-induced reduction. It is verified that EG spacers can set up suitable geometric arrangement in the composite: the twin hydroxyls act as stabilizers to bind Ag NPs and TiO 2 together and the nonconductive alkyl chains consisting only of two CH 2 are able to separate the two building blocks completely and also provide the shortest channels for an efficient transfer of radiation energies to reach TiO 2 . Employed as photocatalysts in hydrogen evolution under visible light, amorphous TiO 2 hardly exhibits the catalytic activity due to high defect density, whereas Ag/TiO 2 -3 represents a remarkably high catalytic efficiency. The enhancement mechanism of the reaction rate is proposed by the analysis of the compositional, structural, and optical properties from a series of Ag/TiO 2 composites.

Asymmetric nonlinear system is not sufficient for a nonreciprocal wave diode

NASA Astrophysics Data System (ADS)

Wu, Gaomin; Long, Yang; Ren, Jie

2018-05-01

We demonstrate symmetric wave propagations in asymmetric nonlinear systems. By solving the nonlinear Schördinger equation, we first analytically prove the existence of symmetric transmission in asymmetric systems with a single nonlinear delta-function interface. We then point out that a finite width of the nonlinear interface region is necessary to produce nonreciprocity in asymmetric systems. However, a geometrical resonant condition for breaking nonreciprocal propagation is then identified theoretically and verified numerically. With such a resonant condition, the nonlinear interface region of finite width behaves like a single nonlinear delta-barrier so that wave propagations in the forward and backward directions are identical under arbitrary incident wave intensity. As such, reciprocity reemerges periodically in the asymmetric nonlinear system when changing the width of interface region. Finally, similar resonant conditions of discrete nonlinear Schördinger equation are discussed. Therefore, we have identified instances of reciprocity that breaking spatial symmetry in nonlinear interface systems is not sufficient to produce nonreciprocal wave propagation.

An Interface for Specifying Rigid-Body Motions for CFD Applications

NASA Technical Reports Server (NTRS)

Murman, Scott M.; Chan, William; Aftosmis, Michael; Meakin, Robert L.; Kwak, Dochan (Technical Monitor)

2003-01-01

An interface for specifying rigid-body motions for CFD applications is presented. This interface provides a means of describing a component hierarchy in a geometric configuration, as well as the motion (prescribed or six-degree-of-freedom) associated with any component. The interface consists of a general set of datatypes, along with rules for their interaction, and is designed to be flexible in order to evolve as future needs dictate. The specification is currently implemented with an XML file format which is portable across platforms and applications. The motion specification is capable of describing general rigid body motions, and eliminates the need to write and compile new code within the application software for each dynamic configuration, allowing client software to automate dynamic simulations. The interface is integrated with a GUI tool which allows rigid body motions to be prescribed and verified interactively, promoting access to non-expert users. Illustrative examples, as well as the raw XML source of the file specifications, are included.

Modeling Geometry and Progressive Failure of Material Interfaces in Plain Weave Composites

NASA Technical Reports Server (NTRS)

Hsu, Su-Yuen; Cheng, Ron-Bin

2010-01-01

A procedure combining a geometrically nonlinear, explicit-dynamics contact analysis, computer aided design techniques, and elasticity-based mesh adjustment is proposed to efficiently generate realistic finite element models for meso-mechanical analysis of progressive failure in textile composites. In the procedure, the geometry of fiber tows is obtained by imposing a fictitious expansion on the tows. Meshes resulting from the procedure are conformal with the computed tow-tow and tow-matrix interfaces but are incongruent at the interfaces. The mesh interfaces are treated as cohesive contact surfaces not only to resolve the incongruence but also to simulate progressive failure. The method is employed to simulate debonding at the material interfaces in a ceramic-matrix plain weave composite with matrix porosity and in a polymeric matrix plain weave composite without matrix porosity, both subject to uniaxial cyclic loading. The numerical results indicate progression of the interfacial damage during every loading and reverse loading event in a constant strain amplitude cyclic process. However, the composites show different patterns of damage advancement.

Aeroelasticity of Axially Loaded Aerodynamic Structures for Truss-Braced Wing Aircraft

NASA Technical Reports Server (NTRS)

Nguyen, Nhan; Ting, Eric; Lebofsky, Sonia

2015-01-01

This paper presents an aeroelastic finite-element formulation for axially loaded aerodynamic structures. The presence of axial loading causes the bending and torsional sitffnesses to change. For aircraft with axially loaded structures such as the truss-braced wing aircraft, the aeroelastic behaviors of such structures are nonlinear and depend on the aerodynamic loading exerted on these structures. Under axial strain, a tensile force is created which can influence the stiffness of the overall aircraft structure. This tension stiffening is a geometric nonlinear effect that needs to be captured in aeroelastic analyses to better understand the behaviors of these types of aircraft structures. A frequency analysis of a rotating blade structure is performed to demonstrate the analytical method. A flutter analysis of a truss-braced wing aircraft is performed to analyze the effect of geometric nonlinear effect of tension stiffening on the flutter speed. The results show that the geometric nonlinear tension stiffening effect can have a significant impact on the flutter speed prediction. In general, increased wing loading results in an increase in the flutter speed. The study illustrates the importance of accounting for the geometric nonlinear tension stiffening effect in analyzing the truss-braced wing aircraft.

NAIF Toolkit - Extended

NASA Technical Reports Server (NTRS)

Acton, Charles H., Jr.; Bachman, Nathaniel J.; Semenov, Boris V.; Wright, Edward D.

2010-01-01

The Navigation Ancillary Infor ma tion Facility (NAIF) at JPL, acting under the direction of NASA s Office of Space Science, has built a data system named SPICE (Spacecraft Planet Instrument Cmatrix Events) to assist scientists in planning and interpreting scientific observations (see figure). SPICE provides geometric and some other ancillary information needed to recover the full value of science instrument data, including correlation of individual instrument data sets with data from other instruments on the same or other spacecraft. This data system is used to produce space mission observation geometry data sets known as SPICE kernels. It is also used to read SPICE kernels and to compute derived quantities such as positions, orientations, lighting angles, etc. The SPICE toolkit consists of a subroutine/ function library, executable programs (both large applications and simple utilities that focus on kernel management), and simple examples of using SPICE toolkit subroutines. This software is very accurate, thoroughly tested, and portable to all computers. It is extremely stable and reusable on all missions. Since the previous version, three significant capabilities have been added: Interactive Data Language (IDL) interface, MATLAB interface, and a geometric event finder subsystem.

Communication of Geometrical Structure and Its Relationship to Student Mathematical Achievement.

ERIC Educational Resources Information Center

Norrie, Alexander L.

The purpose of this study was to examine whether the mathematical structures inherent in grade 7 geometry curriculum objectives can be used to improve the communication of the objectives to students. Teacher inservice based upon geometrical properties and structures was combined with student teaching materials to try to improve student achievement…

Active isotropic slabs: conditions for amplified reflection

NASA Astrophysics Data System (ADS)

Perez, Liliana I.; Matteo, Claudia L.; Etcheverry, Javier; Duplaá, María Celeste

2012-12-01

We analyse in detail the necessary conditions to obtain amplified reflection (AR) in isotropic interfaces when a plane wave propagates from a transparent medium towards an active one. First, we demonstrate analytically that AR is not possible if a single interface is involved. Then, we study the conditions for AR in a very simple configuration: normal incidence on an active slab immersed in transparent media. Finally, we develop an analysis in the complex plane in order to establish a geometrical method that not only describes the behaviour of active slabs but also helps to simplify the calculus.

RAVE—a Detector-independent vertex reconstruction toolkit

NASA Astrophysics Data System (ADS)

Waltenberger, Wolfgang; Mitaroff, Winfried; Moser, Fabian

2007-10-01

A detector-independent toolkit for vertex reconstruction (RAVE ) is being developed, along with a standalone framework (VERTIGO ) for testing, analyzing and debugging. The core algorithms represent state of the art for geometric vertex finding and fitting by both linear (Kalman filter) and robust estimation methods. Main design goals are ease of use, flexibility for embedding into existing software frameworks, extensibility, and openness. The implementation is based on modern object-oriented techniques, is coded in C++ with interfaces for Java and Python, and follows an open-source approach. A beta release is available. VERTIGO = "vertex reconstruction toolkit and interface to generic objects".

Initial singularity and pure geometric field theories

NASA Astrophysics Data System (ADS)

Wanas, M. I.; Kamal, Mona M.; Dabash, Tahia F.

2018-01-01

In the present article we use a modified version of the geodesic equation, together with a modified version of the Raychaudhuri equation, to study initial singularities. These modified equations are used to account for the effect of the spin-torsion interaction on the existence of initial singularities in cosmological models. Such models are the results of solutions of the field equations of a class of field theories termed pure geometric. The geometric structure used in this study is an absolute parallelism structure satisfying the cosmological principle. It is shown that the existence of initial singularities is subject to some mathematical (geometric) conditions. The scheme suggested for this study can be easily generalized.

Dirac structures in nonequilibrium thermodynamics

NASA Astrophysics Data System (ADS)

Gay-Balmaz, François; Yoshimura, Hiroaki

2018-01-01

Dirac structures are geometric objects that generalize both Poisson structures and presymplectic structures on manifolds. They naturally appear in the formulation of constrained mechanical systems. In this paper, we show that the evolution equations for nonequilibrium thermodynamics admit an intrinsic formulation in terms of Dirac structures, both on the Lagrangian and the Hamiltonian settings. In the absence of irreversible processes, these Dirac structures reduce to canonical Dirac structures associated with canonical symplectic forms on phase spaces. Our geometric formulation of nonequilibrium thermodynamic thus consistently extends the geometric formulation of mechanics, to which it reduces in the absence of irreversible processes. The Dirac structures are associated with the variational formulation of nonequilibrium thermodynamics developed in the work of Gay-Balmaz and Yoshimura, J. Geom. Phys. 111, 169-193 (2017a) and are induced from a nonlinear nonholonomic constraint given by the expression of the entropy production of the system.

An Automatic Method for Geometric Segmentation of Masonry Arch Bridges for Structural Engineering Purposes

NASA Astrophysics Data System (ADS)

Riveiro, B.; DeJong, M.; Conde, B.

2016-06-01

Despite the tremendous advantages of the laser scanning technology for the geometric characterization of built constructions, there are important limitations preventing more widespread implementation in the structural engineering domain. Even though the technology provides extensive and accurate information to perform structural assessment and health monitoring, many people are resistant to the technology due to the processing times involved. Thus, new methods that can automatically process LiDAR data and subsequently provide an automatic and organized interpretation are required. This paper presents a new method for fully automated point cloud segmentation of masonry arch bridges. The method efficiently creates segmented, spatially related and organized point clouds, which each contain the relevant geometric data for a particular component (pier, arch, spandrel wall, etc.) of the structure. The segmentation procedure comprises a heuristic approach for the separation of different vertical walls, and later image processing tools adapted to voxel structures allows the efficient segmentation of the main structural elements of the bridge. The proposed methodology provides the essential processed data required for structural assessment of masonry arch bridges based on geometric anomalies. The method is validated using a representative sample of masonry arch bridges in Spain.

IAC - INTEGRATED ANALYSIS CAPABILITY

NASA Technical Reports Server (NTRS)

Frisch, H. P.

1994-01-01

The objective of the Integrated Analysis Capability (IAC) system is to provide a highly effective, interactive analysis tool for the integrated design of large structures. With the goal of supporting the unique needs of engineering analysis groups concerned with interdisciplinary problems, IAC was developed to interface programs from the fields of structures, thermodynamics, controls, and system dynamics with an executive system and database to yield a highly efficient multi-disciplinary system. Special attention is given to user requirements such as data handling and on-line assistance with operational features, and the ability to add new modules of the user's choice at a future date. IAC contains an executive system, a data base, general utilities, interfaces to various engineering programs, and a framework for building interfaces to other programs. IAC has shown itself to be effective in automatic data transfer among analysis programs. IAC 2.5, designed to be compatible as far as possible with Level 1.5, contains a major upgrade in executive and database management system capabilities, and includes interfaces to enable thermal, structures, optics, and control interaction dynamics analysis. The IAC system architecture is modular in design. 1) The executive module contains an input command processor, an extensive data management system, and driver code to execute the application modules. 2) Technical modules provide standalone computational capability as well as support for various solution paths or coupled analyses. 3) Graphics and model generation interfaces are supplied for building and viewing models. Advanced graphics capabilities are provided within particular analysis modules such as INCA and NASTRAN. 4) Interface modules provide for the required data flow between IAC and other modules. 5) User modules can be arbitrary executable programs or JCL procedures with no pre-defined relationship to IAC. 6) Special purpose modules are included, such as MIMIC (Model Integration via Mesh Interpolation Coefficients), which transforms field values from one model to another; LINK, which simplifies incorporation of user specific modules into IAC modules; and DATAPAC, the National Bureau of Standards statistical analysis package. The IAC database contains structured files which provide a common basis for communication between modules and the executive system, and can contain unstructured files such as NASTRAN checkpoint files, DISCOS plot files, object code, etc. The user can define groups of data and relations between them. A full data manipulation and query system operates with the database. The current interface modules comprise five groups: 1) Structural analysis - IAC contains a NASTRAN interface for standalone analysis or certain structural/control/thermal combinations. IAC provides enhanced structural capabilities for normal modes and static deformation analysis via special DMAP sequences. IAC 2.5 contains several specialized interfaces from NASTRAN in support of multidisciplinary analysis. 2) Thermal analysis - IAC supports finite element and finite difference techniques for steady state or transient analysis. There are interfaces for the NASTRAN thermal analyzer, SINDA/SINFLO, and TRASYS II. FEMNET, which converts finite element structural analysis models to finite difference thermal analysis models, is also interfaced with the IAC database. 3) System dynamics - The DISCOS simulation program which allows for either nonlinear time domain analysis or linear frequency domain analysis, is fully interfaced to the IAC database management capability. 4) Control analysis - Interfaces for the ORACLS, SAMSAN, NBOD2, and INCA programs allow a wide range of control system analyses and synthesis techniques. Level 2.5 includes EIGEN, which provides tools for large order system eigenanalysis, and BOPACE, which allows for geometric capabilities and finite element analysis with nonlinear material. Also included in IAC level 2.5 is SAMSAN 3.1, an engineering analysis program which contains a general purpose library of over 600 subroutines for numerical analysis. 5) Graphics - The graphics package IPLOT is included in IAC. IPLOT generates vector displays of tabular data in the form of curves, charts, correlation tables, etc. Either DI3000 or PLOT-10 graphics software is required for full graphic capability. In addition to these analysis tools, IAC 2.5 contains an IGES interface which allows the user to read arbitrary IGES files into an IAC database and to edit and output new IGES files. IAC is available by license for a period of 10 years to approved U.S. licensees. The licensed program product includes one set of supporting documentation. Additional copies may be purchased separately. IAC is written in FORTRAN 77 and has been implemented on a DEC VAX series computer operating under VMS. IAC can be executed by multiple concurrent users in batch or interactive mode. The program is structured to allow users to easily delete those program capabilities and "how to" examples they do not want in order to reduce the size of the package. The basic central memory requirement for IAC is approximately 750KB. The following programs are also available from COSMIC as separate packages: NASTRAN, SINDA/SINFLO, TRASYS II, DISCOS, ORACLS, SAMSAN, NBOD2, and INCA. The development of level 2.5 of IAC was completed in 1989.

An immersogeometric variational framework for fluid–structure interaction: application to bioprosthetic heart valves

PubMed Central

Kamensky, David; Hsu, Ming-Chen; Schillinger, Dominik; Evans, John A.; Aggarwal, Ankush; Bazilevs, Yuri; Sacks, Michael S.; Hughes, Thomas J. R.

2014-01-01

In this paper, we develop a geometrically flexible technique for computational fluid–structure interaction (FSI). The motivating application is the simulation of tri-leaflet bioprosthetic heart valve function over the complete cardiac cycle. Due to the complex motion of the heart valve leaflets, the fluid domain undergoes large deformations, including changes of topology. The proposed method directly analyzes a spline-based surface representation of the structure by immersing it into a non-boundary-fitted discretization of the surrounding fluid domain. This places our method within an emerging class of computational techniques that aim to capture geometry on non-boundary-fitted analysis meshes. We introduce the term “immersogeometric analysis” to identify this paradigm. The framework starts with an augmented Lagrangian formulation for FSI that enforces kinematic constraints with a combination of Lagrange multipliers and penalty forces. For immersed volumetric objects, we formally eliminate the multiplier field by substituting a fluid–structure interface traction, arriving at Nitsche’s method for enforcing Dirichlet boundary conditions on object surfaces. For immersed thin shell structures modeled geometrically as surfaces, the tractions from opposite sides cancel due to the continuity of the background fluid solution space, leaving a penalty method. Application to a bioprosthetic heart valve, where there is a large pressure jump across the leaflets, reveals shortcomings of the penalty approach. To counteract steep pressure gradients through the structure without the conditioning problems that accompany strong penalty forces, we resurrect the Lagrange multiplier field. Further, since the fluid discretization is not tailored to the structure geometry, there is a significant error in the approximation of pressure discontinuities across the shell. This error becomes especially troublesome in residual-based stabilized methods for incompressible flow, leading to problematic compressibility at practical levels of refinement. We modify existing stabilized methods to improve performance. To evaluate the accuracy of the proposed methods, we test them on benchmark problems and compare the results with those of established boundary-fitted techniques. Finally, we simulate the coupling of the bioprosthetic heart valve and the surrounding blood flow under physiological conditions, demonstrating the effectiveness of the proposed techniques in practical computations. PMID:25541566

Ultrasound guided electrical impedance tomography for 2D free-interface reconstruction

NASA Astrophysics Data System (ADS)

Liang, Guanghui; Ren, Shangjie; Dong, Feng

2017-07-01

The free-interface detection problem is normally seen in industrial or biological processes. Electrical impedance tomography (EIT) is a non-invasive technique with advantages of high-speed and low cost, and is a promising solution for free-interface detection problems. However, due to the ill-posed and nonlinear characteristics, the spatial resolution of EIT is low. To deal with the issue, an ultrasound guided EIT is proposed to directly reconstruct the geometric configuration of the target free-interface. In the method, the position of the central point of the target interface is measured by a pair of ultrasound transducers mounted at the opposite side of the objective domain, and then the position measurement is used as the prior information for guiding the EIT-based free-interface reconstruction. During the process, a constrained least squares framework is used to fuse the information from different measurement modalities, and the Lagrange multiplier-based Levenberg-Marquardt method is adopted to provide the iterative solution of the constraint optimization problem. The numerical results show that the proposed ultrasound guided EIT method for the free-interface reconstruction is more accurate than the single modality method, especially when the number of valid electrodes is limited.

Impact of roadway geometric features on crash severity on rural two-lane highways.

PubMed

Haghighi, Nima; Liu, Xiaoyue Cathy; Zhang, Guohui; Porter, Richard J

2018-02-01

This study examines the impact of a wide range of roadway geometric features on the severity outcomes of crashes occurred on rural two-lane highways. We argue that crash data have a hierarchical structure which needs to be addressed in modeling procedure. Moreover, most of previous studies ignored the impact of geometric features on crash types when developing crash severity models. We hypothesis that geometric features are more likely to determine crash type, and crash type together with other occupant, environmental and vehicle characteristics determine crash severity outcome. This paper presents an application of multilevel models to successfully capture both hierarchical structure of crash data and indirect impact of geometric features on crash severity. Using data collected in Illinois from 2007 to 2009, multilevel ordered logit model is developed to quantify the impact of geometric features and environmental conditions on crash severity outcome. Analysis results revealed that there is a significant variation in severity outcomes of crashes occurred across segments which verifies the presence of hierarchical structure. Lower risk of severe crashes is found to be associated with the presence of 10-ft lane and/or narrow shoulders, lower roadside hazard rate, higher driveway density, longer barrier length, and shorter barrier offset. The developed multilevel model offers greater consistency with data generating mechanism and can be utilized to evaluate safety effects of geometric design improvement projects. Published by Elsevier Ltd.

DTI segmentation by statistical surface evolution.

PubMed

Lenglet, Christophe; Rousson, Mikaël; Deriche, Rachid

2006-06-01

We address the problem of the segmentation of cerebral white matter structures from diffusion tensor images (DTI). A DTI produces, from a set of diffusion-weighted MR images, tensor-valued images where each voxel is assigned with a 3 x 3 symmetric, positive-definite matrix. This second order tensor is simply the covariance matrix of a local Gaussian process, with zero-mean, modeling the average motion of water molecules. As we will show in this paper, the definition of a dissimilarity measure and statistics between such quantities is a nontrivial task which must be tackled carefully. We claim and demonstrate that, by using the theoretically well-founded differential geometrical properties of the manifold of multivariate normal distributions, it is possible to improve the quality of the segmentation results obtained with other dissimilarity measures such as the Euclidean distance or the Kullback-Leibler divergence. The main goal of this paper is to prove that the choice of the probability metric, i.e., the dissimilarity measure, has a deep impact on the tensor statistics and, hence, on the achieved results. We introduce a variational formulation, in the level-set framework, to estimate the optimal segmentation of a DTI according to the following hypothesis: Diffusion tensors exhibit a Gaussian distribution in the different partitions. We must also respect the geometric constraints imposed by the interfaces existing among the cerebral structures and detected by the gradient of the DTI. We show how to express all the statistical quantities for the different probability metrics. We validate and compare the results obtained on various synthetic data-sets, a biological rat spinal cord phantom and human brain DTIs.

Predicting silicon pore optics

NASA Astrophysics Data System (ADS)

Vacanti, Giuseppe; Barriére, Nicolas; Bavdaz, Marcos; Chatbi, Abdelhakim; Collon, Maximilien; Dekker, Danielle; Girou, David; Günther, Ramses; van der Hoeven, Roy; Landgraf, Boris; Sforzini, Jessica; Vervest, Mark; Wille, Eric

2017-09-01

Continuing improvement of Silicon Pore Optics (SPO) calls for regular extension and validation of the tools used to model and predict their X-ray performance. In this paper we present an updated geometrical model for the SPO optics and describe how we make use of the surface metrology collected during each of the SPO manufacturing runs. The new geometrical model affords the user a finer degree of control on the mechanical details of the SPO stacks, while a standard interface has been developed to make use of any type of metrology that can return changes in the local surface normal of the reflecting surfaces. Comparisons between the predicted and actual performance of samples optics will be shown and discussed.

Curvature-Guided Motility of Microalgae in Geometric Confinement

NASA Astrophysics Data System (ADS)

Ostapenko, Tanya; Schwarzendahl, Fabian Jan; Böddeker, Thomas J.; Kreis, Christian Titus; Cammann, Jan; Mazza, Marco G.; Bäumchen, Oliver

2018-02-01

Microorganisms, such as bacteria and microalgae, often live in habitats consisting of a liquid phase and a plethora of interfaces. The precise ways in which these motile microbes behave in their confined environment remain unclear. Using experiments and Brownian dynamics simulations, we study the motility of a single Chlamydomonas microalga in an isolated microhabitat with controlled geometric properties. We demonstrate how the geometry of the habitat controls the cell's navigation in confinement. The probability of finding the cell swimming near the boundary increases with the wall curvature, as seen for both circular and elliptical chambers. The theory, utilizing an asymmetric dumbbell model of the cell and steric wall interactions, captures this curvature-guided navigation quantitatively with no free parameters.

Joint T1 and brain fiber log-demons registration using currents to model geometry.

PubMed

Siless, Viviana; Glaunès, Joan; Guevara, Pamela; Mangin, Jean-François; Poupon, Cyril; Le Bihan, Denis; Thirion, Bertrand; Fillard, Pierre

2012-01-01

We present an extension of the diffeomorphic Geometric Demons algorithm which combines the iconic registration with geometric constraints. Our algorithm works in the log-domain space, so that one can efficiently compute the deformation field of the geometry. We represent the shape of objects of interest in the space of currents which is sensitive to both location and geometric structure of objects. Currents provides a distance between geometric structures that can be defined without specifying explicit point-to-point correspondences. We demonstrate this framework by registering simultaneously T1 images and 65 fiber bundles consistently extracted in 12 subjects and compare it against non-linear T1, tensor, and multi-modal T1 + Fractional Anisotropy (FA) registration algorithms. Results show the superiority of the Log-domain Geometric Demons over their purely iconic counterparts.

Crash-Energy Absorbing Composite Structure and Method of Fabrication

NASA Technical Reports Server (NTRS)

Kellas, Sotiris (Inventor); Carden, Huey D. (Inventor)

1996-01-01

A stand-alone, crash-energy absorbing structure and fabrication method are provided. A plurality of adjoining rigid cells are each constructed of resin-cured fiber reinforcement and are arranged in a geometric configuration. The fiber reinforcement can be in the form of a fabric or braided fibers wrapped about a core that is either left in place or removed from the ultimate cured structure. The geometric configuration of cells is held together with more fiber reinforcement (in the form of fabric or braided fibers) in order to integrate the cells in the geometric configuration. The additional fiber reinforcement is resin-cured to the cells. Curing of the cells and ultimate structure can occur in a single step. In applications where post-crash integrity is necessary, ductile fibers can be used to integrate the cells in the geometric configuration. The novelty of the present invention is that simple fabrication techniques are used to create structures that can be formed in a variety of net stable shapes without additional reinforcement and can withstand combined loading while crushing in a desired direction.

Evolutionary Optimization of a Geometrically Refined Truss

NASA Technical Reports Server (NTRS)

Hull, P. V.; Tinker, M. L.; Dozier, G. V.

2007-01-01

Structural optimization is a field of research that has experienced noteworthy growth for many years. Researchers in this area have developed optimization tools to successfully design and model structures, typically minimizing mass while maintaining certain deflection and stress constraints. Numerous optimization studies have been performed to minimize mass, deflection, and stress on a benchmark cantilever truss problem. Predominantly traditional optimization theory is applied to this problem. The cross-sectional area of each member is optimized to minimize the aforementioned objectives. This Technical Publication (TP) presents a structural optimization technique that has been previously applied to compliant mechanism design. This technique demonstrates a method that combines topology optimization, geometric refinement, finite element analysis, and two forms of evolutionary computation: genetic algorithms and differential evolution to successfully optimize a benchmark structural optimization problem. A nontraditional solution to the benchmark problem is presented in this TP, specifically a geometrically refined topological solution. The design process begins with an alternate control mesh formulation, multilevel geometric smoothing operation, and an elastostatic structural analysis. The design process is wrapped in an evolutionary computing optimization toolset.

Growth rates and interface shapes in germanium and lead tin telluride observed in-situ, real-time in vertical Bridgman furnaces

NASA Technical Reports Server (NTRS)

Barber, P. G.; Berry, R. F.; Debnam, W. J.; Fripp, A. L.; Woodell, G.; Simchick, R. T.

1995-01-01

Using the advanced technology developed to visualize the melt-solid interface in low Prandtl number materials, crystal growth rates and interface shapes have been measured in germanium and lead tin telluride semiconductors grown in vertical Bridgman furnaces. The experimental importance of using in-situ, real time observations to determine interface shapes, to measure crystal growth rates, and to improve furnace and ampoule designs is demonstrated. The interface shapes observed in-situ, in real-time were verified by quenching and mechanically induced interface demarcation, and they were also confirmed using machined models to ascertain the absence of geometric distortions. Interface shapes depended upon the interface position in the furnace insulation zone, varied with the nature of the crystal being grown, and were dependent on the extent of transition zones at the ends of the ampoule. Actual growth rates varied significantly from the constant translation rate in response to the thermophysical properties of the crystal and its melt and the thermal conditions existing in the furnace at the interface. In the elemental semiconductor germanium the observed rates of crystal growth exceeded the imposed translation rate, but in the compound semiconductor lead tin telluride the observed rates of growth were less than the translation rate. Finally, the extent of ampoule thermal loading influenced the interface positions, the shapes, and the growth rates.

Mesh Oriented datABase

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tautges, Timothy J.

MOAB is a component for representing and evaluating mesh data. MOAB can store stuctured and unstructured mesh, consisting of elements in the finite element "zoo". The functional interface to MOAB is simple yet powerful, allowing the representation of many types of metadata commonly found on the mesh. MOAB is optimized for efficiency in space and time, based on access to mesh in chunks rather than through individual entities, while also versatile enough to support individual entity access. The MOAB data model consists of a mesh interface instance, mesh entities (vertices and elements), sets, and tags. Entities are addressed through handlesmore » rather than pointers, to allow the underlying representation of an entity to change without changing the handle to that entity. Sets are arbitrary groupings of mesh entities and other sets. Sets also support parent/child relationships as a relation distinct from sets containing other sets. The directed-graph provided by set parent/child relationships is useful for modeling topological relations from a geometric model or other metadata. Tags are named data which can be assigned to the mesh as a whole, individual entities, or sets. Tags are a mechanism for attaching data to individual entities and sets are a mechanism for describing relations between entities; the combination of these two mechanisms isa powerful yet simple interface for representing metadata or application-specific data. For example, sets and tags can be used together to describe geometric topology, boundary condition, and inter-processor interface groupings in a mesh. MOAB is used in several ways in various applications. MOAB serves as the underlying mesh data representation in the VERDE mesh verification code. MOAB can also be used as a mesh input mechanism, using mesh readers induded with MOAB, or as a t’anslator between mesh formats, using readers and writers included with MOAB.« less

A mass-conservative adaptive FAS multigrid solver for cell-centered finite difference methods on block-structured, locally-cartesian grids

NASA Astrophysics Data System (ADS)

Feng, Wenqiang; Guo, Zhenlin; Lowengrub, John S.; Wise, Steven M.

2018-01-01

We present a mass-conservative full approximation storage (FAS) multigrid solver for cell-centered finite difference methods on block-structured, locally cartesian grids. The algorithm is essentially a standard adaptive FAS (AFAS) scheme, but with a simple modification that comes in the form of a mass-conservative correction to the coarse-level force. This correction is facilitated by the creation of a zombie variable, analogous to a ghost variable, but defined on the coarse grid and lying under the fine grid refinement patch. We show that a number of different types of fine-level ghost cell interpolation strategies could be used in our framework, including low-order linear interpolation. In our approach, the smoother, prolongation, and restriction operations need never be aware of the mass conservation conditions at the coarse-fine interface. To maintain global mass conservation, we need only modify the usual FAS algorithm by correcting the coarse-level force function at points adjacent to the coarse-fine interface. We demonstrate through simulations that the solver converges geometrically, at a rate that is h-independent, and we show the generality of the solver, applying it to several nonlinear, time-dependent, and multi-dimensional problems. In several tests, we show that second-order asymptotic (h → 0) convergence is observed for the discretizations, provided that (1) at least linear interpolation of the ghost variables is employed, and (2) the mass conservation corrections are applied to the coarse-level force term.

A covert attention P300-based brain-computer interface: Geospell.

PubMed

Aloise, Fabio; Aricò, Pietro; Schettini, Francesca; Riccio, Angela; Salinari, Serenella; Mattia, Donatella; Babiloni, Fabio; Cincotti, Febo

2012-01-01

The Farwell and Donchin P300 speller interface is one of the most widely used brain-computer interface (BCI) paradigms for writing text. Recent studies have shown that the recognition accuracy of the P300 speller decreases significantly when eye movement is impaired. This report introduces the GeoSpell interface (Geometric Speller), which implements a stimulation framework for a P300-based BCI that has been optimised for operation in covert visual attention. We compared the Geospell with the P300 speller interface under overt attention conditions with regard to effectiveness, efficiency and user satisfaction. Ten healthy subjects participated in the study. The performance of the GeoSpell interface in covert attention was comparable with that of the P300 speller in overt attention. As expected, the effectiveness of the spelling decreased with the new interface in covert attention. The NASA task load index (TLX) for workload assessment did not differ significantly between the two modalities. This study introduces and evaluates a gaze-independent, P300-based brain-computer interface, the efficacy and user satisfaction of which were comparable with those off the classical P300 speller. Despite a decrease in effectiveness due to the use of covert attention, the performance of the GeoSpell far exceeded the threshold of accuracy with regard to effective spelling.

The structural, electronic and optical properties of Au-ZnO interface structure from the first-principles calculation

NASA Astrophysics Data System (ADS)

Huo, Jin-Rong; Li, Lu; Cheng, Hai-Xia; Wang, Xiao-Xu; Zhang, Guo-Hua; Qian, Ping

2018-03-01

The interface structure, electronic and optical properties of Au-ZnO are studied using the first-principles calculation based on density functional theory (DFT). Given the interfacial distance, bonding configurations and terminated surface, we built the optimal interface structure and calculated the electronic and optical properties of the interface. The total density of states, partial electronic density of states, electric charge density and atomic populations (Mulliken) are also displayed. The results show that the electrons converge at O atoms at the interface, leading to a stronger binding of interfaces and thereby affecting the optical properties of interface structures. In addition, we present the binding energies of different interface structures. When the interface structure of Au-ZnO gets changed, furthermore, varying optical properties are exhibited.

Automated use of mutagenesis data in structure prediction.

PubMed

Nanda, Vikas; DeGrado, William F

2005-05-15

In the absence of experimental structural determination, numerous methods are available to indirectly predict or probe the structure of a target molecule. Genetic modification of a protein sequence is a powerful tool for identifying key residues involved in binding reactions or protein stability. Mutagenesis data is usually incorporated into the modeling process either through manual inspection of model compatibility with empirical data, or through the generation of geometric constraints linking sensitive residues to a binding interface. We present an approach derived from statistical studies of lattice models for introducing mutation information directly into the fitness score. The approach takes into account the phenotype of mutation (neutral or disruptive) and calculates the energy for a given structure over an ensemble of sequences. The structure prediction procedure searches for the optimal conformation where neutral sequences either have no impact or improve stability and disruptive sequences reduce stability relative to wild type. We examine three types of sequence ensembles: information from saturation mutagenesis, scanning mutagenesis, and homologous proteins. Incorporating multiple sequences into a statistical ensemble serves to energetically separate the native state and misfolded structures. As a result, the prediction of structure with a poor force field is sufficiently enhanced by mutational information to improve accuracy. Furthermore, by separating misfolded conformations from the target score, the ensemble energy serves to speed up conformational search algorithms such as Monte Carlo-based methods. Copyright 2005 Wiley-Liss, Inc.

Bayesian comparison of protein structures using partial Procrustes distance.

PubMed

Ejlali, Nasim; Faghihi, Mohammad Reza; Sadeghi, Mehdi

2017-09-26

An important topic in bioinformatics is the protein structure alignment. Some statistical methods have been proposed for this problem, but most of them align two protein structures based on the global geometric information without considering the effect of neighbourhood in the structures. In this paper, we provide a Bayesian model to align protein structures, by considering the effect of both local and global geometric information of protein structures. Local geometric information is incorporated to the model through the partial Procrustes distance of small substructures. These substructures are composed of β-carbon atoms from the side chains. Parameters are estimated using a Markov chain Monte Carlo (MCMC) approach. We evaluate the performance of our model through some simulation studies. Furthermore, we apply our model to a real dataset and assess the accuracy and convergence rate. Results show that our model is much more efficient than previous approaches.

Improved remote gaze estimation using corneal reflection-adaptive geometric transforms

NASA Astrophysics Data System (ADS)

Ma, Chunfei; Baek, Seung-Jin; Choi, Kang-A.; Ko, Sung-Jea

2014-05-01

Recently, the remote gaze estimation (RGE) technique has been widely applied to consumer devices as a more natural interface. In general, the conventional RGE method estimates a user's point of gaze using a geometric transform, which represents the relationship between several infrared (IR) light sources and their corresponding corneal reflections (CRs) in the eye image. Among various methods, the homography normalization (HN) method achieves state-of-the-art performance. However, the geometric transform of the HN method requiring four CRs is infeasible for the case when fewer than four CRs are available. To solve this problem, this paper proposes a new RGE method based on three alternative geometric transforms, which are adaptive to the number of CRs. Unlike the HN method, the proposed method not only can operate with two or three CRs, but can also provide superior accuracy. To further enhance the performance, an effective error correction method is also proposed. By combining the introduced transforms with the error-correction method, the proposed method not only provides high accuracy and robustness for gaze estimation, but also allows for a more flexible system setup with a different number of IR light sources. Experimental results demonstrate the effectiveness of the proposed method.

A continuously growing web-based interface structure databank

NASA Astrophysics Data System (ADS)

Erwin, N. A.; Wang, E. I.; Osysko, A.; Warner, D. H.

2012-07-01

The macroscopic properties of materials can be significantly influenced by the presence of microscopic interfaces. The complexity of these interfaces coupled with the vast configurational space in which they reside has been a long-standing obstacle to the advancement of true bottom-up material behavior predictions. In this vein, atomistic simulations have proven to be a valuable tool for investigating interface behavior. However, before atomistic simulations can be utilized to model interface behavior, meaningful interface atomic structures must be generated. The generation of structures has historically been carried out disjointly by individual research groups, and thus, has constituted an overlap in effort across the broad research community. To address this overlap and to lower the barrier for new researchers to explore interface modeling, we introduce a web-based interface structure databank (www.isdb.cee.cornell.edu) where users can search, download and share interface structures. The databank is intended to grow via two mechanisms: (1) interface structure donations from individual research groups and (2) an automated structure generation algorithm which continuously creates equilibrium interface structures. In this paper, we describe the databank, the automated interface generation algorithm, and compare a subset of the autonomously generated structures to structures currently available in the literature. To date, the automated generation algorithm has been directed toward aluminum grain boundary structures, which can be compared with experimentally measured population densities of aluminum polycrystals.

Prospective Middle School Mathematics Teachers' Preconceptions of Geometric Translations

ERIC Educational Resources Information Center

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…

A 2-D Interface Element for Coupled Analysis of Independently Modeled 3-D Finite Element Subdomains

NASA Technical Reports Server (NTRS)

Kandil, Osama A.

1998-01-01

Over the past few years, the development of the interface technology has provided an analysis framework for embedding detailed finite element models within finite element models which are less refined. This development has enabled the use of cascading substructure domains without the constraint of coincident nodes along substructure boundaries. The approach used for the interface element is based on an alternate variational principle often used in deriving hybrid finite elements. The resulting system of equations exhibits a high degree of sparsity but gives rise to a non-positive definite system which causes difficulties with many of the equation solvers in general-purpose finite element codes. Hence the global system of equations is generally solved using, a decomposition procedure with pivoting. The research reported to-date for the interface element includes the one-dimensional line interface element and two-dimensional surface interface element. Several large-scale simulations, including geometrically nonlinear problems, have been reported using the one-dimensional interface element technology; however, only limited applications are available for the surface interface element. In the applications reported to-date, the geometry of the interfaced domains exactly match each other even though the spatial discretization within each domain may be different. As such, the spatial modeling of each domain, the interface elements and the assembled system is still laborious. The present research is focused on developing a rapid modeling procedure based on a parametric interface representation of independently defined subdomains which are also independently discretized.

Transparency and damage tolerance of patternable omniphobic lubricated surfaces based on inverse colloidal monolayers

DOE PAGES

Vogel, Nicolas; Belisle, Rebecca A.; Hatton, Benjamin; ...

2013-07-31

A transparent coating that repels a wide variety of liquids, prevents staining, is capable of self-repair and is robust towards mechanical damage can have a broad technological impact, from solar cell coatings to self-cleaning optical devices. Here we employ colloidal templating to design transparent, nanoporous surface structures. A lubricant can be firmly locked into the structures and, owing to its fluidic nature, forms a defect-free, self-healing interface that eliminates the pinning of a second liquid applied to its surface, leading to efficient liquid repellency, prevention of adsorption of liquid-borne contaminants, and reduction of ice adhesion strength. We further show howmore » this method can be applied to locally pattern the repellent character of the substrate, thus opening opportunities to spatially confine any simple or complex fluids. The coating is highly defect-tolerant due to its interconnected, honeycomb wall structure, and repellency prevails after the application of strong shear forces and mechanical damage. The regularity of the coating allows us to understand and predict the stability or failure of repellency as a function of lubricant layer thickness and defect distribution based on a simple geometric model.« less

An integrated simulator of structure and anisotropic flow in gas diffusion layers with hydrophobic additives

NASA Astrophysics Data System (ADS)

Burganos, Vasilis N.; Skouras, Eugene D.; Kalarakis, Alexandros N.

2017-10-01

The lattice-Boltzmann (LB) method is used in this work to reproduce the controlled addition of binder and hydrophobicity-promoting agents, like polytetrafluoroethylene (PTFE), into gas diffusion layers (GDLs) and to predict flow permeabilities in the through- and in-plane directions. The present simulator manages to reproduce spreading of binder and hydrophobic additives, sequentially, into the neat fibrous layer using a two-phase flow model. Gas flow simulation is achieved by the same code, sidestepping the need for a post-processing flow code and avoiding the usual input/output and data interface problems that arise in other techniques. Compression effects on flow anisotropy of the impregnated GDL are also studied. The permeability predictions for different compression levels and for different binder or PTFE loadings are found to compare well with experimental data for commercial GDL products and with computational fluid dynamics (CFD) predictions. Alternatively, the PTFE-impregnated structure is reproduced from Scanning Electron Microscopy (SEM) images using an independent, purely geometrical approach. A comparison of the two approaches is made regarding their adequacy to reproduce correctly the main structural features of the GDL and to predict anisotropic flow permeabilities at different volume fractions of binder and hydrophobic additives.

Anatomical and morphogenetic analysis of seismoelectric conversion patterns at geological units

NASA Astrophysics Data System (ADS)

Kröger, B.; Kemna, A.

2012-04-01

Characterisation of the hydraulic properties of a reservoir, such as porosity and permeability, and their spatial distribution plays an important role in many subsurface geophysical investigations. A fully developed seismoelectric exploration method is very appealing since it would offer the potential to directly determine these parameters in field-scale applications. In fluid-saturated rocks, seismic waves can generate electromagnetic fields, due to electrokinetic coupling mechanisms at the fluid-mineral interface. Using numerical modelling, we investigated the spatio-temporal occurrence and evolution of the seismoelectric effects that occur in spatially confined lithological units. Such geometries may represent clay lenses embedded in an aquifer or petroleum deposits in a host rock. For the modelling, we use a simplified time-domain formulation of the coupled physical problem and its efficient implementation in a 2D finite-element framework. Two occurring seismoelectric phenomena are investigated: (1) the co-seismic field associated with the seismic displacement at each point and (2) the interface response generated at layer boundaries. To gain insight into the morphogenetic field behaviour of the seismoelectric effects, we run numerical simulations using several material parameter set-ups for various target geometries. Accordingly, we varied both the thickness of the confined units and the value of the electrical bulk conductivity in the considered media. The analysis of the seismoelectric effects revealed an important difference in the generation of the interface response at either electrically conductive or resistive units. We find that the contrast in the electrical bulk conductivity between the host rock and the target geological unit controls the shape and structure of the seismoelectric conversion patterns. Our results show that the seismoelectric interface response captures both the petrophysical and geometrical characteristics of the converting geological unit. The considered models indicate the general potential of using the seismoelectric interface response for reservoir characterisation in hydrogeological or hydrocarbon exploration studies.

Influence of temperature oscillations on the interface velocity during Bridgman crystal growth

NASA Astrophysics Data System (ADS)

Stelian, Carmen; Duffar, Thierry; Santailler, Jean-Louis; Nicoara, Irina

2002-04-01

The objective of this work is the study of the effect of thermal oscillations on the interface velocity in the vertical Bridgman configuration. In order to study this effect, a transient numerical simulation of the heat transfer and melt convection is performed in a simplified geometrical model. The relation between the thermal signal amplitude and the amplitude of the velocity oscillations is investigated. When the oscillation period is varied, an asymptotic evolution of the velocity oscillation amplitude, with a cut-off period, is observed. It is shown that latent heat of solidification has a huge effect on the velocity amplitude, but not on the cut-off frequency.

Non-equilibrium electrokinetic micromixer with 3D nanochannel networks.

PubMed

Choi, Eunpyo; Kwon, Kilsung; Lee, Seung Jun; Kim, Daejoong; Park, Jungyul

2015-04-21

We report an active micromixer which utilizes vortex generation due to non-equilibrium electrokinetics near the interface between a microchannnel and a nanochannel networks membrane (NCNM), constructed from geometrically controlled in situ self-assembled nanoparticles. A large interfacing area where it is possible to generate vortices can be realized, because nano-interstices between the assembled nanoparticles are intrinsically collective three-dimensional nanochannel networks, which may be compared to typical silicon-based 2D nanochannels. The proposed mixer shows a 2-fold shorter mixing time (~0.78 ms) and a 34-fold shorter mixing length (~7.86 μm) compared to conventional 2D nanochannels.

Quantitative Characterization of Molecular Similarity Spaces: Tools for Computational Toxicology

DTIC Science & Technology

2000-01-20

numbers for hydrogen-filled molecular structure, hydrogen-suppressed molecular structure, and van der Waals volume. Van der Waals...relative covalent radii Geometrical Vw van der Waals volume 3DW 3-D Wiener number for the hydrogen-suppressed geometric distance matrix...molecular structure, and van der Waals volume. Van der Waals volume, Vw (Bondi 1964). was calculated using Sybyl 6.1 from Tripos As- sociates. Inc

Parameterizations for ensemble Kalman inversion

NASA Astrophysics Data System (ADS)

Chada, Neil K.; Iglesias, Marco A.; Roininen, Lassi; Stuart, Andrew M.

2018-05-01

The use of ensemble methods to solve inverse problems is attractive because it is a derivative-free methodology which is also well-adapted to parallelization. In its basic iterative form the method produces an ensemble of solutions which lie in the linear span of the initial ensemble. Choice of the parameterization of the unknown field is thus a key component of the success of the method. We demonstrate how both geometric ideas and hierarchical ideas can be used to design effective parameterizations for a number of applied inverse problems arising in electrical impedance tomography, groundwater flow and source inversion. In particular we show how geometric ideas, including the level set method, can be used to reconstruct piecewise continuous fields, and we show how hierarchical methods can be used to learn key parameters in continuous fields, such as length-scales, resulting in improved reconstructions. Geometric and hierarchical ideas are combined in the level set method to find piecewise constant reconstructions with interfaces of unknown topology.

Geometrical model for DBMS: an experimental DBMS using IBM solid modeling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ali, D.E.D.L.

1985-01-01

This research presents a new model for data base management systems (DBMS). The new model, Geometrical DBMS, is based on using solid modelling technology in designing and implementing DBMS. The Geometrical DBMS is implemented using the IBM solid modelling Geometric Design Processor (GDP). Built basically on computer-graphics concepts, Geometrical DBMS is indeed a unique model. Traditionally, researchers start with one of the existent DBMS models and then put a graphical front end on it. In Geometrical DBMS, the graphical aspect of the model is not an alien concept tailored to the model but is, as a matter of fact, themore » atom around which the model is designed. The main idea in Geometrical DBMS is to allow the user and the system to refer to and manipulate data items as a solid object in 3D space, and representing a record as a group of logically related solid objects. In Geometical DBMS, hierarchical structure is used to present the data relations and the user sees the data as a group of arrays; yet, for the user and the system together, the data structure is a multidimensional tree.« less

The spatial sensitivity of Sp converted waves-kernels and their applications

NASA Astrophysics Data System (ADS)

Mancinelli, N. J.; Fischer, K. M.

2017-12-01

We have developed a framework for improved imaging of strong lateral variations in crust and upper mantle seismic discontinuity structure using teleseismic S-to-P (Sp) scattered waves. In our framework, we rapidly compute scattered wave sensitivities to velocity perturbations in a one-dimensional background model using ray-theoretical methods to account for timing, scattering, and geometrical spreading effects. The kernels accurately describe the amplitude and phase information of a scattered waveform, which we confirm by benchmarking against kernels derived from numerical solutions of the wave equation. The kernels demonstrate that the amplitude of an Sp converted wave at a given time is sensitive to structure along a quasi-hyperbolic curve, such that structure far from the direct ray path can influence the measurements. We use synthetic datasets to explore two potential applications of the scattered wave sensitivity kernels. First, we back-project scattered energy back to its origin using the kernel adjoint operator. This approach successfully images mantle interfaces at depths of 120-180 km with up to 20 km of vertical relief over lateral distances of 100 km (i.e., undulations with a maximal 20% grade) when station spacing is 10 km. Adjacent measurements sum coherently at nodes where gradients in seismic properties occur, and destructively interfere at nodes lacking gradients. In cases where the station spacing is greater than 10 km, the destructive interference can be incomplete, and smearing along the isochrons can occur. We demonstrate, however, that model smoothing can dampen these artifacts. This method is relatively fast, and accurately retrieves the positions of the interfaces, but it generally does not retrieve the strength of the velocity perturbations. Therefore, in our second approach, we attempt to invert directly for velocity perturbations from our reference model using an iterative conjugate-directions scheme.

A frequent, GxxxG-mediated, transmembrane association motif is optimized for the formation of interhelical Cα–H hydrogen bonds

PubMed Central

Mueller, Benjamin K.; Subramaniam, Sabareesh; Senes, Alessandro

2014-01-01

Carbon hydrogen bonds between Cα–H donors and carbonyl acceptors are frequently observed between transmembrane helices (Cα–H···O=C). Networks of these interactions occur often at helix−helix interfaces mediated by GxxxG and similar patterns. Cα–H hydrogen bonds have been hypothesized to be important in membrane protein folding and association, but evidence that they are major determinants of helix association is still lacking. Here we present a comprehensive geometric analysis of homodimeric helices that demonstrates the existence of a single region in conformational space with high propensity for Cα–H···O=C hydrogen bond formation. This region corresponds to the most frequent motif for parallel dimers, GASright, whose best-known example is glycophorin A. The finding suggests a causal link between the high frequency of occurrence of GASright and its propensity for carbon hydrogen bond formation. Investigation of the sequence dependency of the motif determined that Gly residues are required at specific positions where only Gly can act as a donor with its “side chain” Hα. Gly also reduces the steric barrier for non-Gly amino acids at other positions to act as Cα donors, promoting the formation of cooperative hydrogen bonding networks. These findings offer a structural rationale for the occurrence of GxxxG patterns at the GASright interface. The analysis identified the conformational space and the sequence requirement of Cα–H···O=C mediated motifs; we took advantage of these results to develop a structural prediction method. The resulting program, CATM, predicts ab initio the known high-resolution structures of homodimeric GASright motifs at near-atomic level. PMID:24569864

Multi-Phase Field Models and Microstructural Evolution with Applications in Fuel Cell Technology

NASA Astrophysics Data System (ADS)

Davis, Ryan Scott

The solid oxide fuel cell (SOFC) has shown tremendous potential as an efficient energy conversion device that may be instrumental in the transition to renewable resources. However, commercialization is hindered by many degradation mechanisms that plague long term stability. In this dissertation, computation methods are used to explore the relationship between the microstructure of the fuel cell anode and performance critical metrics. The phase field method and standard modeling procedures are introduced using a classic model of spinodal decomposition. This is further developed into a complete, multi-phase modeling framework designed for the complex microstructural evolution of SOFC anode systems. High-temperature coarsening of the metallic phase in the state-of-the-art SOFC cermet anode is investigated using our phase field model. A systematic study into the effects of interface properties on microstructural evolution is accomplished by altering the contact angle between constituent phases. It is found that metrics of catalytic activity and conductivity display undesirable minima near the contact angle of conventional SOFC materials. These results suggest that tailoring the interface properties of the constituent phases could lead to a significant increase in the performance and lifetime of SOFCs. Supported-metal catalyst systems are investigated in the first detailed study of their long-term stability and application to SOFC anode design. Porous support structures are numerically sintered to mimic specific fabrication techniques, and these structures are then infiltrated with a nanoscale catalyst phase ranging from 2% to 21% loading. Initially, these systems exhibit enhanced potential for catalytic activity relative to conventional cells. However, extended evolution results in severe degradation, and we show that Ostwald ripening and particle migration are key kinetic processes. Strong geometric heterogeneity in the support structure via a novel approach to nanopore formation is proposed as a potential solution for catalyst stabilization.

Finite element analysis of the effect of a non-planar solid-liquid interface on the lateral solute segregation during unidirectional solidification

NASA Technical Reports Server (NTRS)

Carlson, F. M.; Chin, L.-Y.; Fripp, A. L.; Crouch, R. K.

1982-01-01

The effect of solid-liquid interface shape on lateral solute segregation during steady-state unidirectional solidification of a binary mixture is calculated under the assumption of no convection in the liquid. A finite element technique is employed to compute the concentration field in the liquid and the lateral segregation in the solid with a curved boundary between the liquid and solid phases. The computational model is constructed assuming knowledge of the solid-liquid interface shape; no attempt is made to relate this shape to the thermal field. The influence of interface curvature on the lateral compositional variation is investigated over a range of system parameters including diffusivity, growth speed, distribution coefficient, and geometric factors of the system. In the limiting case of a slightly nonplanar interface, numerical results from the finite element technique are in good agreement with the analytical solutions of Coriell and Sekerka obtained by using linear theory. For the general case of highly non-planar interface shapes, the linear theory fails and the concentration field in the liquid as well as the lateral solute segregation in the solid can be calculated by using the finite element method.

Dependence of surface tension on curvature obtained from a diffuse-interface approach

NASA Astrophysics Data System (ADS)

Badillo, Arnoldo; Lafferty, Nathan; Matar, Omar K.

2017-11-01

From a sharp-interface viewpoint, the surface tension force is f = σκδ (x -xi) n , where σ is the surface tension, κ the local interface curvature, δ the delta function, and n the unit normal vector. The numerical implementation of this force on discrete domains poses challenges that arise from the calculation of the curvature. The continuous surface tension force model, proposed by Brackbill et al. (1992), is an alternative, used commonly in two-phase computational models. In this model, δ is replaced by the gradient of a phase indicator field, whose integral across a diffuse-interface equals unity. An alternative to the Brackbill model are Phase-Field models, which do not require an explicit calculation of the curvature. However, and just as in Brackbill's approach, there are numerical errors that depend on the thickness of the diffuse interface, the grid spacing, and the curvature. We use differential geometry to calculate the leading errors in this force when obtained from a diffuse-interface approach, and outline possible routes to eliminate them. Our results also provide a simple geometrical explanation to the dependence of surface tension on curvature, and to the problem of line tension.

NASA Lewis Steady-State Heat Pipe Code Architecture

NASA Technical Reports Server (NTRS)

Mi, Ye; Tower, Leonard K.

2013-01-01

NASA Glenn Research Center (GRC) has developed the LERCHP code. The PC-based LERCHP code can be used to predict the steady-state performance of heat pipes, including the determination of operating temperature and operating limits which might be encountered under specified conditions. The code contains a vapor flow algorithm which incorporates vapor compressibility and axially varying heat input. For the liquid flow in the wick, Darcy s formula is employed. Thermal boundary conditions and geometric structures can be defined through an interactive input interface. A variety of fluid and material options as well as user defined options can be chosen for the working fluid, wick, and pipe materials. This report documents the current effort at GRC to update the LERCHP code for operating in a Microsoft Windows (Microsoft Corporation) environment. A detailed analysis of the model is presented. The programming architecture for the numerical calculations is explained and flowcharts of the key subroutines are given

Elasto-capillary torsion at a liquid interface

NASA Astrophysics Data System (ADS)

Oratis, Alexandros; Farmer, Timothy; Bird, James

2016-11-01

When a liquid drop wets a solid, the droplet typically spreads over the solid. By contrast, for sufficiently compliant solids, the solid can instead spread around the drop. This wrapping phenomenon has been exploited to assemble 3-dimensional structures from 2-dimensional sheets, a process often referred to as capillary origami. Although existing studies of this self-assembly have demonstrated bending and folding, methods of inducing spontaneous twisting by means of capillarity are less clear. Here we demonstrate that spontaneous twist can be initiated in a compliant solid through a combination of surface chemistry and capillarity. Experimentally, we measure the angle of twist on a surface with binary patterns of surface wettability as we vary the solid's geometric and material properties. We develop a scaling law to relate this angle of twist to the elastic and interfacial properties, which compares well with our experimental results.

Annual-ring-type quasi-phase-matching crystal for generation of narrowband high-dimensional entanglement

NASA Astrophysics Data System (ADS)

Hua, Yi-Lin; Zhou, Zong-Quan; Liu, Xiao; Yang, Tian-Shu; Li, Zong-Feng; Li, Pei-Yun; Chen, Geng; Xu, Xiao-Ye; Tang, Jian-Shun; Xu, Jin-Shi; Li, Chuan-Feng; Guo, Guang-Can

2018-01-01

A photon pair can be entangled in many degrees of freedom such as polarization, time bins, and orbital angular momentum (OAM). Among them, the OAM of photons can be entangled in an infinite-dimensional Hilbert space which enhances the channel capacity of sharing information in a network. Twisted photons generated by spontaneous parametric down-conversion offer an opportunity to create this high-dimensional entanglement, but a photon pair generated by this process is typically wideband, which makes it difficult to interface with the quantum memories in a network. Here we propose an annual-ring-type quasi-phase-matching (QPM) crystal for generation of the narrowband high-dimensional entanglement. The structure of the QPM crystal is designed by tracking the geometric divergences of the OAM modes that comprise the entangled state. The dimensionality and the quality of the entanglement can be greatly enhanced with the annual-ring-type QPM crystal.

Numerical simulations of sessile droplet evaporating on heated substrate

NASA Astrophysics Data System (ADS)

Chen, Xue; Chen, Paul G.; Ouazzani, Jalil; Liu, Qiusheng

2017-04-01

Motivated by the space project EFILE, a 2D axisymmetric numerical model in the framework of ALE method is developed to investigate the coupled physical mechanism during the evaporation of a pinned drop that partially wets on a heated substrate. The model accounts for mass transport in surrounding air, Marangoni convection inside the drop and heat conduction in the substrate as well as moving interface. Numerical results predict simple scaling laws for the evaporation rate which scales linearly with drop radius but follows a power-law with substrate temperature. It is highlighted that thermal effect of the substrate has a great impact on the temperature profile at the drop surface, which leads to a multicellular thermocapillary flow pattern. In particular, the structure of the multicellular flow behavior induced within a heated drop is mainly controlled by a geometric parameter (aspect ratio). A relationship between the number of thermal cells and the aspect ratio is proposed.

3D-SURFER: software for high-throughput protein surface comparison and analysis

PubMed Central

La, David; Esquivel-Rodríguez, Juan; Venkatraman, Vishwesh; Li, Bin; Sael, Lee; Ueng, Stephen; Ahrendt, Steven; Kihara, Daisuke

2009-01-01

Summary: We present 3D-SURFER, a web-based tool designed to facilitate high-throughput comparison and characterization of proteins based on their surface shape. As each protein is effectively represented by a vector of 3D Zernike descriptors, comparison times for a query protein against the entire PDB take, on an average, only a couple of seconds. The web interface has been designed to be as interactive as possible with displays showing animated protein rotations, CATH codes and structural alignments using the CE program. In addition, geometrically interesting local features of the protein surface, such as pockets that often correspond to ligand binding sites as well as protrusions and flat regions can also be identified and visualized. Availability: 3D-SURFER is a web application that can be freely accessed from: http://dragon.bio.purdue.edu/3d-surfer Contact: dkihara@purdue.edu Supplementary information: Supplementary data are available at Bioinformatics online. PMID:19759195

3D-SURFER: software for high-throughput protein surface comparison and analysis.

PubMed

La, David; Esquivel-Rodríguez, Juan; Venkatraman, Vishwesh; Li, Bin; Sael, Lee; Ueng, Stephen; Ahrendt, Steven; Kihara, Daisuke

2009-11-01

We present 3D-SURFER, a web-based tool designed to facilitate high-throughput comparison and characterization of proteins based on their surface shape. As each protein is effectively represented by a vector of 3D Zernike descriptors, comparison times for a query protein against the entire PDB take, on an average, only a couple of seconds. The web interface has been designed to be as interactive as possible with displays showing animated protein rotations, CATH codes and structural alignments using the CE program. In addition, geometrically interesting local features of the protein surface, such as pockets that often correspond to ligand binding sites as well as protrusions and flat regions can also be identified and visualized. 3D-SURFER is a web application that can be freely accessed from: http://dragon.bio.purdue.edu/3d-surfer dkihara@purdue.edu Supplementary data are available at Bioinformatics online.

Low-angle normal faulting and isostatic response in the Gulf of Suez: Evidence from seismic interpretation and geometric reconstruction

NASA Technical Reports Server (NTRS)

Perry, S. K.; Schamel, S.

1985-01-01

Tectonic extension within continental crust creates a variety of major features best classed as extensional orogens. These features have come under increasing attention in recent years, with the welding of field observation and theoretical concepts. Most recent advances have come from the Basin and Range Province of the southwestern United States and from the North Sea. Application of these geometric and isostatic concepts, in combination with seismic interpretation, to the southern Gulf of Suez, an active extensional orogen, allows generation of detailed structural maps and geometrically balanced sections which suggest a regional structural model. Geometric models which should prove to be a valuable adjunct to numerical and thermal models for the rifting process are discussed.

Effects of geometrical structure on spatial distribution of thermal energy in two-dimensional triangular lattices

NASA Astrophysics Data System (ADS)

Liu, Yong-Yang; Xu, Yu-Liang; Liu, Zhong-Qiang; Li, Jing; Wang, Chun-Yang; Kong, Xiang-Mu

2018-07-01

Employing the correlation matrix technique, the spatial distribution of thermal energy in two-dimensional triangular lattices in equilibrium, interacting with linear springs, is studied. It is found that the spatial distribution of thermal energy varies with the included angle of the springs. In addition, the average thermal energy of the longer springs is lower. Springs with different included angle and length will lead to an inhomogeneous spatial distribution of thermal energy. This suggests that the spatial distribution of thermal energy is affected by the geometrical structure of the system: the more asymmetric the geometrical structure of the system is, the more inhomogeneous is the spatial distribution of thermal energy.

Recent numerical and algorithmic advances within the volume tracking framework for modeling interfacial flows

DOE PAGES

François, Marianne M.

2015-05-28

A review of recent advances made in numerical methods and algorithms within the volume tracking framework is presented. The volume tracking method, also known as the volume-of-fluid method has become an established numerical approach to model and simulate interfacial flows. Its advantage is its strict mass conservation. However, because the interface is not explicitly tracked but captured via the material volume fraction on a fixed mesh, accurate estimation of the interface position, its geometric properties and modeling of interfacial physics in the volume tracking framework remain difficult. Several improvements have been made over the last decade to address these challenges.more » In this study, the multimaterial interface reconstruction method via power diagram, curvature estimation via heights and mean values and the balanced-force algorithm for surface tension are highlighted.« less

Optical distortion correction of a liquid-gas interface and contact angle in cylindrical tubes

NASA Astrophysics Data System (ADS)

Darzi, Milad; Park, Chanwoo

2017-05-01

Objects inside cylindrical tubes appear distorted as seen outside the tube due to the refraction of the light passing through different media. Such an optical distortion may cause significant errors in geometrical measurements using optical observations of objects (e.g., liquid-gas interfaces, solid particles, gas bubbles) inside the tubes. In this study, an analytical method using a point-by-point correction of the optical distortion was developed. For an experimental validation, the method was used to correct the apparent profiles of the water-air interfaces (menisci) in cylindrical glass tubes with different tube diameters and wall thicknesses. Then, the corrected meniscus profiles were used to calculate the corrected static contact angles. The corrected contact angle shows an excellent agreement with the reference contact angles as compared to the conventional contact angle measurement using apparent meniscus profiles.

Transversely-illuminated high current photoconductive switches with geometry-constrained conductivity path

DOEpatents

Nelson, Scott D.

2016-05-10

A photoconductive switch having a wide bandgap semiconductor material substrate between opposing electrodes, with one of the electrodes having an aperture or apertures at an electrode-substrate interface for transversely directing radiation therethrough from a radiation source into a triple junction region of the substrate, so as to geometrically constrain the conductivity path to within the triple junction region.

Geometric flow control of shear bands by suppression of viscous sliding

PubMed Central

Viswanathan, Koushik; Mahato, Anirban; Sundaram, Narayan K.; M'Saoubi, Rachid; Trumble, Kevin P.; Chandrasekar, Srinivasan

2016-01-01

Shear banding is a plastic flow instability with highly undesirable consequences for metals processing. While band characteristics have been well studied, general methods to control shear bands are presently lacking. Here, we use high-speed imaging and micro-marker analysis of flow in cutting to reveal the common fundamental mechanism underlying shear banding in metals. The flow unfolds in two distinct phases: an initiation phase followed by a viscous sliding phase in which most of the straining occurs. We show that the second sliding phase is well described by a simple model of two identical fluids being sheared across their interface. The equivalent shear band viscosity computed by fitting the model to experimental displacement profiles is very close in value to typical liquid metal viscosities. The observation of similar displacement profiles across different metals shows that specific microstructure details do not affect the second phase. This also suggests that the principal role of the initiation phase is to generate a weak interface that is susceptible to localized deformation. Importantly, by constraining the sliding phase, we demonstrate a material-agnostic method—passive geometric flow control—that effects complete band suppression in systems which otherwise fail via shear banding. PMID:27616920

Geometric flow control of shear bands by suppression of viscous sliding

NASA Astrophysics Data System (ADS)

Sagapuram, Dinakar; Viswanathan, Koushik; Mahato, Anirban; Sundaram, Narayan K.; M'Saoubi, Rachid; Trumble, Kevin P.; Chandrasekar, Srinivasan

2016-08-01

Shear banding is a plastic flow instability with highly undesirable consequences for metals processing. While band characteristics have been well studied, general methods to control shear bands are presently lacking. Here, we use high-speed imaging and micro-marker analysis of flow in cutting to reveal the common fundamental mechanism underlying shear banding in metals. The flow unfolds in two distinct phases: an initiation phase followed by a viscous sliding phase in which most of the straining occurs. We show that the second sliding phase is well described by a simple model of two identical fluids being sheared across their interface. The equivalent shear band viscosity computed by fitting the model to experimental displacement profiles is very close in value to typical liquid metal viscosities. The observation of similar displacement profiles across different metals shows that specific microstructure details do not affect the second phase. This also suggests that the principal role of the initiation phase is to generate a weak interface that is susceptible to localized deformation. Importantly, by constraining the sliding phase, we demonstrate a material-agnostic method-passive geometric flow control-that effects complete band suppression in systems which otherwise fail via shear banding.

Haptics-based dynamic implicit solid modeling.

PubMed

Hua, Jing; Qin, Hong

2004-01-01

This paper systematically presents a novel, interactive solid modeling framework, Haptics-based Dynamic Implicit Solid Modeling, which is founded upon volumetric implicit functions and powerful physics-based modeling. In particular, we augment our modeling framework with a haptic mechanism in order to take advantage of additional realism associated with a 3D haptic interface. Our dynamic implicit solids are semi-algebraic sets of volumetric implicit functions and are governed by the principles of dynamics, hence responding to sculpting forces in a natural and predictable manner. In order to directly manipulate existing volumetric data sets as well as point clouds, we develop a hierarchical fitting algorithm to reconstruct and represent discrete data sets using our continuous implicit functions, which permit users to further design and edit those existing 3D models in real-time using a large variety of haptic and geometric toolkits, and visualize their interactive deformation at arbitrary resolution. The additional geometric and physical constraints afford more sophisticated control of the dynamic implicit solids. The versatility of our dynamic implicit modeling enables the user to easily modify both the geometry and the topology of modeled objects, while the inherent physical properties can offer an intuitive haptic interface for direct manipulation with force feedback.

Development and Implementation of a Simplified Tool Measuring System

NASA Astrophysics Data System (ADS)

Chen, Jenn-Yih; Lee, Bean-Yin; Lee, Kuang-Chyi; Chen, Zhao-Kai

2010-01-01

This paper presents a simplified system for measuring geometric profiles of end mills. Firstly, a CCD camera was used to capture images of cutting tools. Then, an image acquisition card with the encoding function was adopted to convert the source of image into an USB port of a PC, and the image could be shown on a monitor. In addition, two linear scales were mounted on the X-Y table for positioning and measuring purposes. The signals of the linear scales were transmitted into a 4-axis quadrature encoder with 4-channel counter card for position monitoring. The C++ Builder was utilized for designing the user friendly human machine interface of the measuring system of tools. There is a cross line on the image of the interface to show a coordinate for the position measurement. Finally, a well-known tool measuring and inspection machine was employed for the measuring standard. This study compares the difference of the measuring results by using the machine and the proposed system. Experimental results show that the percentage of measuring error is acceptable for some geometric parameters of the square or ball nose end mills. Therefore, the results demonstrate the effectiveness of the presented approach.

A visualization system for CT based pulmonary fissure analysis

NASA Astrophysics Data System (ADS)

Pu, Jiantao; Zheng, Bin; Park, Sang Cheol

2009-02-01

In this study we describe a visualization system of pulmonary fissures depicted on CT images. The purpose is to provide clinicians with an intuitive perception of a patient's lung anatomy through an interactive examination of fissures, enhancing their understanding and accurate diagnosis of lung diseases. This system consists of four key components: (1) region-of-interest segmentation; (2) three-dimensional surface modeling; (3) fissure type classification; and (4) an interactive user interface, by which the extracted fissures are displayed flexibly in different space domains including image space, geometric space, and mixed space using simple toggling "on" and "off" operations. In this system, the different visualization modes allow users not only to examine the fissures themselves but also to analyze the relationship between fissures and their surrounding structures. In addition, the users can adjust thresholds interactively to visualize the fissure surface under different scanning and processing conditions. Such a visualization tool is expected to facilitate investigation of structures near the fissures and provide an efficient "visual aid" for other applications such as treatment planning and assessment of therapeutic efficacy as well as education of medical professionals.

Adhesion behaviors on superhydrophobic surfaces.

PubMed

Zhu, Huan; Guo, Zhiguang; Liu, Weimin

2014-04-18

The adhesion behaviors of superhydrophobic surfaces have become an emerging topic to researchers in various fields as a vital step in the interactions between materials and organisms/materials. Controlling the chemical compositions and topological structures via various methods or technologies is essential to fabricate and modulate different adhesion properties, such as low-adhesion, high-adhesion and anisotropic adhesion on superhydrophobic surfaces. We summarize the recent developments in both natural superhydrophobic surfaces and artificial superhydrophobic surfaces with various adhesions and also pay attention to superhydrophobic surfaces switching between low- and high-adhesion. The methods to regulate or translate the adhesion of superhydrophobic surfaces can be considered from two perspectives. One is to control the chemical composition and change the surface geometric structure on the surfaces, respectively or simultaneously. The other is to provide external stimulations to induce transitions, which is the most common method for obtaining switchable adhesions. Additionally, adhesion behaviors on solid-solid interfaces, such as the behaviors of cells, bacteria, biomolecules and icing on superhydrophobic surfaces are also noticeable and controversial. This review is aimed at giving a brief and crucial overview of adhesion behaviors on superhydrophobic surfaces.

Immersed boundary methods for simulating fluid-structure interaction

NASA Astrophysics Data System (ADS)

Sotiropoulos, Fotis; Yang, Xiaolei

2014-02-01

Fluid-structure interaction (FSI) problems commonly encountered in engineering and biological applications involve geometrically complex flexible or rigid bodies undergoing large deformations. Immersed boundary (IB) methods have emerged as a powerful simulation tool for tackling such flows due to their inherent ability to handle arbitrarily complex bodies without the need for expensive and cumbersome dynamic re-meshing strategies. Depending on the approach such methods adopt to satisfy boundary conditions on solid surfaces they can be broadly classified as diffused and sharp interface methods. In this review, we present an overview of the fundamentals of both classes of methods with emphasis on solution algorithms for simulating FSI problems. We summarize and juxtapose different IB approaches for imposing boundary conditions, efficient iterative algorithms for solving the incompressible Navier-Stokes equations in the presence of dynamic immersed boundaries, and strong and loose coupling FSI strategies. We also present recent results from the application of such methods to study a wide range of problems, including vortex-induced vibrations, aquatic swimming, insect flying, human walking and renewable energy. Limitations of such methods and the need for future research to mitigate them are also discussed.

Strain and stability of ultrathin Ge layers in Si/Ge/Si axial heterojunction nanowires

DOE PAGES

Ross, Frances M.; Stach, Eric A.; Wen, Cheng -Yen; ...

2015-02-05

The abrupt heterointerfaces in the Si/Ge materials system presents useful possibilities for electronic device engineering because the band structure can be affected by strain induced by the lattice mismatch. In planar layers, heterointerfaces with abrupt composition changes are difficult to realize without introducing misfit dislocations. However, in catalytically grown nanowires, abrupt heterointerfaces can be fabricated by appropriate choice of the catalyst. Here we grow nanowires containing Si/Ge and Si/Ge/Si structures respectively with sub-1nm thick Ge "quantum wells" and we measure the interfacial strain fields using geometric phase analysis. Narrow Ge layers show radial strains of several percent, with a correspondingmore » dilation in the axial direction. Si/Ge interfaces show lattice rotation and curvature of the lattice planes. We conclude that high strains can be achieved, compared to what is possible in planar layers. In addition, we study the stability of these heterostructures under heating and electron beam irradiation. The strain and composition gradients are supposed to the cause of the instability for interdiffusion.« less

Designers' unified cost model

NASA Technical Reports Server (NTRS)

Freeman, W.; Ilcewicz, L.; Swanson, G.; Gutowski, T.

1992-01-01

The Structures Technology Program Office (STPO) at NASA LaRC has initiated development of a conceptual and preliminary designers' cost prediction model. The model will provide a technically sound method for evaluating the relative cost of different composite structural designs, fabrication processes, and assembly methods that can be compared to equivalent metallic parts or assemblies. The feasibility of developing cost prediction software in a modular form for interfacing with state-of-the-art preliminary design tools and computer aided design programs is being evaluated. The goal of this task is to establish theoretical cost functions that relate geometric design features to summed material cost and labor content in terms of process mechanics and physics. The output of the designers' present analytical tools will be input for the designers' cost prediction model to provide the designer with a database and deterministic cost methodology that allows one to trade and synthesize designs with both cost and weight as objective functions for optimization. This paper presents the team members, approach, goals, plans, and progress to date for development of COSTADE (Cost Optimization Software for Transport Aircraft Design Evaluation).

Boundaries, mirror symmetry, and symplectic duality in 3d N = 4 gauge theory

DOE PAGES

Bullimore, Mathew; Dimofte, Tudor; Gaiotto, Davide; ...

2016-10-20

We introduce several families of N = (2, 2) UV boundary conditions in 3d N=4 gauge theories and study their IR images in sigma-models to the Higgs and Coulomb branches. In the presence of Omega deformations, a UV boundary condition defines a pair of modules for quantized algebras of chiral Higgs- and Coulomb-branch operators, respectively, whose structure we derive. In the case of abelian theories, we use the formalism of hyperplane arrangements to make our constructions very explicit, and construct a half-BPS interface that implements the action of 3d mirror symmetry on gauge theories and boundary conditions. Finally, by studyingmore » two-dimensional compactifications of 3d N = 4 gauge theories and their boundary conditions, we propose a physical origin for symplectic duality $-$ an equivalence of categories of modules associated to families of Higgs and Coulomb branches that has recently appeared in the mathematics literature, and generalizes classic results on Koszul duality in geometric representation theory. We make several predictions about the structure of symplectic duality, and identify Koszul duality as a special case of wall crossing.« less

Spent nuclear fuel/water interface behavior: Alpha dose rate profile determination for model surfaces and microcracks by using Monte-Carlo methods

NASA Astrophysics Data System (ADS)

Tribet, M.; Mougnaud, S.; Jégou, C.

2017-05-01

This work aims to better understand the nature and evolution of energy deposits at the UO2/water reactional interface subjected to alpha irradiation, through an original approach based on Monte-Carlo-type simulations, using the MCNPX code. Such an approach has the advantage of describing the energy deposit profiles on both sides of the interface (UO2 and water). The calculations have been performed on simple geometries, with data from an irradiated UOX fuel (burnup of 47 GWd.tHM-1 and 15 years of alpha decay). The influence of geometric parameters such as the diameter and the calculation steps at the reactional interface are discussed, and the exponential laws to be used in practice are suggested. The case of cracks with various different apertures (from 5 to 35 μm) has also been examined and these calculations have also enabled new information on the mean range of radiolytic species in cracks, and thus on the local chemistry.

Electrostatic assembly of binary nanoparticle superlattices using protein cages

NASA Astrophysics Data System (ADS)

Kostiainen, Mauri A.; Hiekkataipale, Panu; Laiho, Ari; Lemieux, Vincent; Seitsonen, Jani; Ruokolainen, Janne; Ceci, Pierpaolo

2013-01-01

Binary nanoparticle superlattices are periodic nanostructures with lattice constants much shorter than the wavelength of light and could be used to prepare multifunctional metamaterials. Such superlattices are typically made from synthetic nanoparticles, and although biohybrid structures have been developed, incorporating biological building blocks into binary nanoparticle superlattices remains challenging. Protein-based nanocages provide a complex yet monodisperse and geometrically well-defined hollow cage that can be used to encapsulate different materials. Such protein cages have been used to program the self-assembly of encapsulated materials to form free-standing crystals and superlattices at interfaces or in solution. Here, we show that electrostatically patchy protein cages--cowpea chlorotic mottle virus and ferritin cages--can be used to direct the self-assembly of three-dimensional binary superlattices. The negatively charged cages can encapsulate RNA or superparamagnetic iron oxide nanoparticles, and the superlattices are formed through tunable electrostatic interactions with positively charged gold nanoparticles. Gold nanoparticles and viruses form an AB8fcc crystal structure that is not isostructural with any known atomic or molecular crystal structure and has previously been observed only with large colloidal polymer particles. Gold nanoparticles and empty or nanoparticle-loaded ferritin cages form an interpenetrating simple cubic AB structure (isostructural with CsCl). We also show that these magnetic assemblies provide contrast enhancement in magnetic resonance imaging.

The Creation and Statistical Evaluation of a Deterministic Model of the Human Bronchial Tree from HRCT Images.

PubMed

Montesantos, Spyridon; Katz, Ira; Pichelin, Marine; Caillibotte, Georges

2016-01-01

A quantitative description of the morphology of lung structure is essential prior to any form of predictive modeling of ventilation or aerosol deposition implemented within the lung. The human lung is a very complex organ, with airway structures that span two orders of magnitude and having a multitude of interfaces between air, tissue and blood. As such, current medical imaging protocols cannot provide medical practitioners and researchers with in-vivo knowledge of deeper lung structures. In this work a detailed algorithm for the generation of an individualized 3D deterministic model of the conducting part of the human tracheo-bronchial tree is described. Distinct initial conditions were obtained from the high-resolution computed tomography (HRCT) images of seven healthy volunteers. The algorithm developed is fractal in nature and is implemented as a self-similar space sub-division procedure. The expansion process utilizes physiologically realistic relationships and thresholds to produce an anatomically consistent human airway tree. The model was validated through extensive statistical analysis of the results and comparison of the most common morphological features with previously published morphometric studies and other equivalent models. The resulting trees were shown to be in good agreement with published human lung geometric characteristics and can be used to study, among other things, structure-function relationships in simulation studies.

Novel Dual-band Band-Pass Filters Based on Surface Plasmon Polariton-like Propagation Induced by Structural Dispersion of Substrate Integrated Waveguide.

PubMed

Cselyuszka, Norbert; Sakotic, Zarko; Kitic, Goran; Crnojevic-Bengin, Vesna; Jankovic, Nikolina

2018-05-29

In this paper, we present two novel dual-band bandpass filters based on surface plasmon polariton-like (SPP-like) propagation induced by structural dispersion of substrate integrated waveguide (SIW). Both filters are realized as a three-layer SIW where each layer represents a sub-SIW structure with intrinsic effective permittivity that depends on its width and filling dielectric material. The layers are designed to have effective permittivities of opposite signs in certain frequency ranges, which enables SPP-like propagation to occur at their interfaces. Since three layers can provide two distinct SPP-like propagations, the filters exhibit dual-band behaviour. A detailed theoretical and numerical analysis and numerical optimization have been used to design the filters, which were afterwards fabricated using standard printed circuit board technology. The independent choice of geometrical parameters of sub-SIWs and/or the corresponding dielectric materials provide a great freedom to arbitrarily position the passbands in the spectrum, which is a significant advantage of the proposed filters. At the same time, they meet the requirements for low-cost low-profile configuration since they are realized as SIW structures, as well as for excellent in-band characteristics and selectivity which is confirmed by the measurement results.

Geometric diffusion of quantum trajectories

PubMed Central

Yang, Fan; Liu, Ren-Bao

2015-01-01

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. PMID:26178745

Geometry of the Adiabatic Theorem

ERIC Educational Resources Information Center

Lobo, Augusto Cesar; Ribeiro, Rafael Antunes; Ribeiro, Clyffe de Assis; Dieguez, Pedro Ruas

2012-01-01

We present a simple and pedagogical derivation of the quantum adiabatic theorem for two-level systems (a single qubit) based on geometrical structures of quantum mechanics developed by Anandan and Aharonov, among others. We have chosen to use only the minimum geometric structure needed for the understanding of the adiabatic theorem for this case.…

The Riemannian geometry is not sufficient for the geometrization of the Maxwell's equations

NASA Astrophysics Data System (ADS)

Kulyabov, Dmitry S.; Korolkova, Anna V.; Velieva, Tatyana R.

2018-04-01

The transformation optics uses geometrized Maxwell's constitutive equations to solve the inverse problem of optics, namely to solve the problem of finding the parameters of the medium along the paths of propagation of the electromagnetic field. For the geometrization of Maxwell's constitutive equations, the quadratic Riemannian geometry is usually used. This is due to the use of the approaches of the general relativity. However, there arises the question of the insufficiency of the Riemannian structure for describing the constitutive tensor of the Maxwell's equations. The authors analyze the structure of the constitutive tensor and correlate it with the structure of the metric tensor of Riemannian geometry. It is concluded that the use of the quadratic metric for the geometrization of Maxwell's equations is insufficient, since the number of components of the metric tensor is less than the number of components of the constitutive tensor. A possible solution to this problem may be a transition to Finslerian geometry, in particular, the use of the Berwald-Moor metric to establish the structural correspondence between the field tensors of the electromagnetic field.

The Role of Diagrammatic Reasoning in the Proving Process

ERIC Educational Resources Information Center

Sáenz-Ludlow, Adalira; Athanasopoulou, Anna

2016-01-01

The paper focuses on student-teachers' geometric diagrams to mediate the emergence of different proofs for a geometric proposition. For Peirce, a diagram is an icon that explicitly and implicitly represents the deep structural relations among the parts of the object that it stands for. Geometric diagrams can be seen as epistemological tools to…

Combining Electronic and Geometric Effects of ZnO-Promoted Pt Nanocatalysts for Aqueous Phase Reforming of 1-Propanol

DOE PAGES

Lei, Yu; Lee, Sungsik; Low, Ke -Bin; ...

2016-04-26

Compared with Pt/Al 2O 3, sintering-resistant Pt nanoparticle catalysts promoted by ZnO significantly improved the reactivity and selectivity toward hydrogen formation in the aqueous phase reforming (APR) of 1-propanol. The improved performance was found to benefit from both the electronic and geometric effects of ZnO thin films. In situ small-angle X-ray scattering and scanning transmission electron microscopy showed that ZnO-promoted Pt possessed promising thermal stability under APR reaction conditions. In situ X-ray absorption spectroscopy showed clear charge transfer between ZnO and Pt nanoparticles. The improved reactivity and selectivity seemed to benefit from having both Pt-ZnO and Pt-Al 2O 3 interfaces.

Correlation applied to the recognition of regular geometric figures

NASA Astrophysics Data System (ADS)

Lasso, William; Morales, Yaileth; Vega, Fabio; Díaz, Leonardo; Flórez, Daniel; Torres, Cesar

2013-11-01

It developed a system capable of recognizing of regular geometric figures, the images are taken by the software automatically through a process of validating the presence of figure to the camera lens, the digitized image is compared with a database that contains previously images captured, to subsequently be recognized and finally identified using sonorous words referring to the name of the figure identified. The contribution of system set out is the fact that the acquisition of data is done in real time and using a spy smart glasses with usb interface offering an system equally optimal but much more economical. This tool may be useful as a possible application for visually impaired people can get information of surrounding environment.

A semi-analytical description of protein folding that incorporates detailed geometrical information

PubMed Central

Suzuki, Yoko; Noel, Jeffrey K.; Onuchic, José N.

2011-01-01

Much has been done to study the interplay between geometric and energetic effects on the protein folding energy landscape. Numerical techniques such as molecular dynamics simulations are able to maintain a precise geometrical representation of the protein. Analytical approaches, however, often focus on the energetic aspects of folding, including geometrical information only in an average way. Here, we investigate a semi-analytical expression of folding that explicitly includes geometrical effects. We consider a Hamiltonian corresponding to a Gaussian filament with structure-based interactions. The model captures local features of protein folding often averaged over by mean-field theories, for example, loop contact formation and excluded volume. We explore the thermodynamics and folding mechanisms of beta-hairpin and alpha-helical structures as functions of temperature and Q, the fraction of native contacts formed. Excluded volume is shown to be an important component of a protein Hamiltonian, since it both dominates the cooperativity of the folding transition and alters folding mechanisms. Understanding geometrical effects in analytical formulae will help illuminate the consequences of the approximations required for the study of larger proteins. PMID:21721664

The effect of dimensionality of nanostructured carbon on the architecture of organic-inorganic hybrid materials.

PubMed

Misra, R D K; Depan, D; Shah, J

2013-08-21

The natural tendency of carbon nanotubes (CNTs) to agglomerate is an underlying reason that prevents the realization of their full potential. On the other hand, covalent functionalization of CNTs to control dispersion leads to disruption of π-conjugation in CNTs and the non-covalent functionalization leads to a weak CNT-polymer interface. To overcome these challenges, we describe the characteristics of fostering of direct nucleation of polymers on nanostructured carbon (CNTs of diameters (~2-200 nm), carbon nanofibers (~200-300 nm), and graphene), which culminates in interfacial adhesion, resulting from electrostatic and van der Waals interaction in the hybrid nanostructured carbon-polymer architecture. Furthermore, the structure is tunable through a change in undercooling. High density polyethylene and polypropylene were selected as two model polymers and two sets of experiments were carried out. The first set of experiments was carried out using CNTs of diameter ~2-5 nm to explore the effect of undercooling and polymer concentration. The second set of experiments was focused on studying the effect of dimensionality on geometrical confinements. The periodic crystallization of polyethylene on small diameter CNTs is demonstrated to be a consequence of the geometrical confinement effect, rather than epitaxy, such that petal-like disks nucleate on large diameter CNTs, carbon nanofibers, and graphene. The application of the process is illustrated in terms of fabricating a system for cellular uptake and bioimaging.

Factors determining electrostatic fields in molecular dynamics simulations of the Ras/effector interface.

PubMed

Ensign, Daniel L; Webb, Lauren J

2011-12-01

Using molecular dynamics simulations, we explore geometric and physical factors contributing to calculated electrostatic fields at the binding surface of the GTPase Ras with a spectroscopically labeled variant of a downstream effector, the Ras-binding domain of Ral guanine nucleotide dissociation stimulator (RalGDS). A related system (differing by mutation of one amino acid) has been studied in our group using vibrational Stark effect spectroscopy, a technique sensitive to electrostatic fields. Electrostatic fields were computed using the AMBER 2003 force field and averaged over snapshots from molecular dynamics simulation. We investigate geometric factors by exploring how the orientation of the spectroscopic probe changes on Ras-effector binding. In addition, we explore the physical origin of electrostatic fields at our spectroscopic probe by comparing contributions to the field from discrete components of the system, such as explicit solvent, residues on the Ras surface, and residues on the RalGDS surface. These models support our experimental hypothesis that vibrational Stark shifts are caused by Ras binding to its effector and not the structural rearrangements of the effector surface or probe reorientation on Ras-effector binding, for at least some of our experimental probes. These calculations provide physical insight into the origin, magnitude, and importance of electrostatic fields in protein-protein interactions and suggest new experiments to probe the field's role in protein docking. Copyright © 2011 Wiley-Liss, Inc.

Protein social behavior makes a stronger signal for partner identification than surface geometry.

PubMed

Laine, Elodie; Carbone, Alessandra

2017-01-01

Cells are interactive living systems where proteins movements, interactions and regulation are substantially free from centralized management. How protein physico-chemical and geometrical properties determine who interact with whom remains far from fully understood. We show that characterizing how a protein behaves with many potential interactors in a complete cross-docking study leads to a sharp identification of its cellular/true/native partner(s). We define a sociability index, or S-index, reflecting whether a protein likes or not to pair with other proteins. Formally, we propose a suitable normalization function that accounts for protein sociability and we combine it with a simple interface-based (ranking) score to discriminate partners from non-interactors. We show that sociability is an important factor and that the normalization permits to reach a much higher discriminative power than shape complementarity docking scores. The social effect is also observed with more sophisticated docking algorithms. Docking conformations are evaluated using experimental binding sites. These latter approximate in the best possible way binding sites predictions, which have reached high accuracy in recent years. This makes our analysis helpful for a global understanding of partner identification and for suggesting discriminating strategies. These results contradict previous findings claiming the partner identification problem being solvable solely with geometrical docking. Proteins 2016; 85:137-154. © 2016 Wiley Periodicals, Inc. © 2016 The Authors Proteins: Structure, Function, and Bioinformatics Published by Wiley Periodicals, Inc.

Patient-specific geometrical modeling of orthopedic structures with high efficiency and accuracy for finite element modeling and 3D printing.

PubMed

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 structures with less operating time and high accuracy of modeling.

Effect of geometric configuration on the electrocaloric properties of nanoscale ferroelectric materials

NASA Astrophysics Data System (ADS)

Hou, Xu; Li, Huiyu; Shimada, Takahiro; Kitamura, Takayuki; Wang, Jie

2018-03-01

The electrocaloric properties of ferroelectrics are highly dependent on the domain structure in the materials. For nanoscale ferroelectric materials, the domain structure is greatly influenced by the geometric configuration of the system. Using a real-space phase field model based on the Ginzburg-Landau theory, we investigate the effect of geometric configurations on the electrocaloric properties of nanoscale ferroelectric materials. The ferroelectric hysteresis loops under different temperatures are simulated for the ferroelectric nano-metamaterials with square, honeycomb, and triangular Archimedean geometric configurations. The adiabatic temperature changes (ATCs) for three ferroelectric nano-metamaterials under different electric fields are calculated from the Maxwell relationship based on the hysteresis loops. It is found that the honeycomb specimen exhibits the largest ATC of Δ T = 4.3 °C under a field of 391.8 kV/cm among three geometric configurations, whereas the square specimen has the smallest ATC of Δ T = 2.7 °C under the same electric field. The different electrocaloric properties for three geometric configurations stem from the different domain structures. There are more free surfaces perpendicular to the electric field in the square specimen than the other two specimens, which restrict more polarizations perpendicular to the electric field, resulting in a small ATC. Due to the absence of free surfaces perpendicular to the electric field in the honeycomb specimen, the change of polarization with temperature in the direction of the electric field is more easy and thus leads to a large ATC. The present work suggests a novel approach to obtain the tunable electrocaloric properties in nanoscale ferroelectric materials by designing their geometric configurations.

Structural-Geometric Functionalization of the Additively Manufactured Prototype of Biomimetic Multispiked Connecting Ti-Alloy Scaffold for Entirely Noncemented Resurfacing Arthroplasty Endoprostheses.

PubMed

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.

BiGGER: a new (soft) docking algorithm for predicting protein interactions.

PubMed

Palma, P N; Krippahl, L; Wampler, J E; Moura, J J

2000-06-01

A new computationally efficient and automated "soft docking" algorithm is described to assist the prediction of the mode of binding between two proteins, using the three-dimensional structures of the unbound molecules. The method is implemented in a software package called BiGGER (Bimolecular Complex Generation with Global Evaluation and Ranking) and works in two sequential steps: first, the complete 6-dimensional binding spaces of both molecules is systematically searched. A population of candidate protein-protein docked geometries is thus generated and selected on the basis of the geometric complementarity and amino acid pairwise affinities between the two molecular surfaces. Most of the conformational changes observed during protein association are treated in an implicit way and test results are equally satisfactory, regardless of starting from the bound or the unbound forms of known structures of the interacting proteins. In contrast to other methods, the entire molecular surfaces are searched during the simulation, using absolutely no additional information regarding the binding sites. In a second step, an interaction scoring function is used to rank the putative docked structures. The function incorporates interaction terms that are thought to be relevant to the stabilization of protein complexes. These include: geometric complementarity of the surfaces, explicit electrostatic interactions, desolvation energy, and pairwise propensities of the amino acid side chains to contact across the molecular interface. The relative functional contribution of each of these interaction terms to the global scoring function has been empirically adjusted through a neural network optimizer using a learning set of 25 protein-protein complexes of known crystallographic structures. In 22 out of 25 protein-protein complexes tested, near-native docked geometries were found with C(alpha) RMS deviations < or =4.0 A from the experimental structures, of which 14 were found within the 20 top ranking solutions. The program works on widely available personal computers and takes 2 to 8 hours of CPU time to run any of the docking tests herein presented. Finally, the value and limitations of the method for the study of macromolecular interactions, not yet revealed by experimental techniques, are discussed.

Spectrodirectional Investigation of a Geometric-Optical Canopy Reflectance Model by Laboratory Simulation

NASA Astrophysics Data System (ADS)

Stanford, Adam Christopher

Canopy reflectance models (CRMs) can accurately estimate vegetation canopy biophysical-structural information such as Leaf Area Index (LAI) inexpensively using satellite imagery. The strict physical basis which geometric-optical CRMs employ to mathematically link canopy bidirectional reflectance and structure allows for the tangible replication of a CRM's geometric abstraction of a canopy in the laboratory, enabling robust CRM validation studies. To this end, the ULGS-2 goniometer was used to obtain multiangle, hyperspectral (Spectrodirectional) measurements of a specially-designed tangible physical model forest, developed based upon the Geometric-Optical Mutual Shadowing (GOMS) CRM, at three different canopy cover densities. GOMS forward-modelled reflectance values had high levels of agreement with ULGS-2 measurements, with obtained reflectance RMSE values ranging from 0.03% to 0.1%. Canopy structure modelled via GOMS Multiple-Forward-Mode (MFM) inversion had varying levels of success. The methods developed in this thesis can potentially be extended to more complex CRMs through the implementation of 3D printing.

A sophisticated cad tool for the creation of complex models for electromagnetic interaction analysis

NASA Astrophysics Data System (ADS)

Dion, Marc; Kashyap, Satish; Louie, Aloisius

1991-06-01

This report describes the essential features of the MS-DOS version of DIDEC-DREO, an interactive program for creating wire grid, surface patch, and cell models of complex structures for electromagnetic interaction analysis. It uses the device-independent graphics library DIGRAF and the graphics kernel system HALO, and can be executed on systems with various graphics devices. Complicated structures can be created by direct alphanumeric keyboard entry, digitization of blueprints, conversion form existing geometric structure files, and merging of simple geometric shapes. A completed DIDEC geometric file may then be converted to the format required for input to a variety of time domain and frequency domain electromagnetic interaction codes. This report gives a detailed description of the program DIDEC-DREO, its installation, and its theoretical background. Each available interactive command is described. The associated program HEDRON which generates simple geometric shapes, and other programs that extract the current amplitude data from electromagnetic interaction code outputs, are also discussed.

Geometric structure of thin SiO xN y films on Si(100)

NASA Astrophysics Data System (ADS)

Behrens, K.-M.; Klinkenberg, E.-D.; Finster, J.; Meiwes-Broer, K.-H.

1998-05-01

Thin films of amorphous stoichometric SiO xN y are deposited on radiation-heated Si(100) by rapid thermal low-pressure chemical vapour deposition. We studied the whole range of possible compositions. In order to determine the geometric structure, we used EXAFS and photoelectron spectroscopy. Tetrahedrons constitute the short-range units with a central Si atom connected to N and O. The distribution of the possible tetrahedrons can be described by a mixture of the Random Bonding Model and the Random Mixture Model. For low oxygen contents x/( x+ y)≤0.3, the geometric structure of the film is almost the structure of a-Si 3N 4, with the oxygen preferably on top of Si-N 3 triangles. Higher oxygen contents induce changes in the bond lengths, bond angles and coordination numbers.

Geometric modeling of Plateau borders using the orthographic projection method for closed cell rigid polyurethane foam thermal conductivity prediction

NASA Astrophysics Data System (ADS)

Xu, Jie; Wu, Tao; Peng, Chuang; Adegbite, Stephen

2017-09-01

The geometric Plateau border model for closed cell polyurethane foam was developed based on volume integrations of approximated 3D four-cusp hypocycloid structure. The tetrahedral structure of convex struts was orthogonally projected into 2D three-cusp deltoid with three central cylinders. The idealized single unit strut was modeled by superposition. The volume of each component was calculated by geometric analyses. The strut solid fraction f s and foam porosity coefficient δ were calculated based on representative elementary volume of Kelvin and Weaire-Phelan structures. The specific surface area Sv derived respectively from packing structures and deltoid approximation model were put into contrast against strut dimensional ratio ɛ. The characteristic foam parameters obtained from this semi-empirical model were further employed to predict foam thermal conductivity.

Electromigration-induced drift in damascene and plasma-etched Al(Cu). II. Mass transport mechanisms in bamboo interconnects

NASA Astrophysics Data System (ADS)

Proost, Joris; Maex, Karen; Delacy, Luc

2000-01-01

We have discussed electromigration (EM)-induced drift in polycrystalline damascene versus reactive ion etched (RIE) Al(Cu) in part I. For polycrystalline Al(Cu), mass transport is well documented to occur through sequential stages : an incubation period (attributed to Cu depletion beyond a critical length) followed by the Al drift stage. In this work, the drift behavior of bamboo RIE and damascene Al(Cu) is analyzed. Using Blech-type test structures, mass transport in RIE lines was shown to proceed both by lattice and interfacial diffusion. The dominating mechanism depends on the Cu distribution in the line, as was evidenced by comparing as-patterned (lattice EM) and RTP-annealed (interface EM) samples. The interfacial EM only occurs at metallic interfaces. In that case, Cu alloying was observed to retard Al interfacial mass transport, giving rise to an incubation time. Although the activation energy for the incubation time was found similar to the one controlling Al lattice drift, for which no incubation time was observed, lattice EM is preferred over interfacial EM because it is insensitive to enhancing geometrical effects upon scaling. When comparing interfacial electromigration in RIE with bamboo damascene Al(Cu), with the incubation time rate controlling for both, the higher EM threshold observed for damascene was shown to be insufficient to compensate for its significantly increased Cu depletion rate, contrary to the case of polycrystalline Al(Cu) interconnects. Two factors were demonstrated to contribute. First, there are more metallic interfaces, intrinsically related to the use of wetting or barrier layers in recessed features. Second, specific to this study, the additional formation of TiAl3 at the trench sidewalls further enhanced the Cu depletion rate, and reduced the rate-controlling incubation time. A separate drift study on RIE via-type test structures indicated that it is very difficult to suppress interfacial mass transport in favor of lattice EM upon TiAl3 formation.

Center for computation and visualization of geometric structures. Final report, 1992 - 1995

DOE Office of Scientific and Technical Information (OSTI.GOV)

NONE

1995-11-01

This report describes the overall goals and the accomplishments of the Geometry Center of the University of Minnesota, whose mission is to develop, support, and promote computational tools for visualizing geometric structures, for facilitating communication among mathematical and computer scientists and between these scientists and the public at large, and for stimulating research in geometry.

Phase space analysis in anisotropic optical systems

NASA Technical Reports Server (NTRS)

Rivera, Ana Leonor; Chumakov, Sergey M.; Wolf, Kurt Bernardo

1995-01-01

From the minimal action principle follows the Hamilton equations of evolution for geometric optical rays in anisotropic media. As in classical mechanics of velocity-dependent potentials, the velocity and the canonical momentum are not parallel, but differ by an anisotropy vector potential, similar to that of linear electromagnetism. Descartes' well known diagram for refraction is generalized and a factorization theorem holds for interfaces between two anisotropic media.

Discrete elastic model for two-dimensional melting.

PubMed

Lansac, Yves; Glaser, Matthew A; Clark, Noel A

2006-04-01

We present a network model for the study of melting and liquid structure in two dimensions, the first in which the presence and energy of topological defects (dislocations and disclinations) and of geometrical defects (elemental voids) can be independently controlled. Interparticle interaction is via harmonic springs and control is achieved by Monte Carlo moves which springs can either be orientationally "flipped" between particles to generate topological defects, or can be "popped" in force-free shape, to generate geometrical defects. With the geometrical defects suppressed the transition to the liquid phase occurs via disclination unbinding, as described by the Kosterlitz-Thouless-Halperin-Nelson-Young model and found in soft potential two-dimensional (2D) systems, such as the dipole-dipole potential [H. H. von Grünberg, Phys. Rev. Lett. 93, 255703 (2004)]. By contrast, with topological defects suppressed, a disordering transition, the Glaser-Clark condensation of geometrical defects [M. A. Glaser and N. A. Clark, Adv. Chem. Phys. 83, 543 (1993); M. A. Glaser, (Springer-Verlag, Berlin, 1990), Vol. 52, p. 141], produces a state that accurately characterizes the local liquid structure and first-order melting observed in hard-potential 2D systems, such as hard disk and the Weeks-Chandler-Andersen (WCA) potentials (M. A. Glaser and co-workers, see above). Thus both the geometrical and topological defect systems play a role in melting. The present work introduces a system in which the relative roles of topological and geometrical defects and their interactions can be explored. We perform Monte Carlo simulations of this model in the isobaric-isothermal ensemble, and present the phase diagram as well as various thermodynamic, statistical, and structural quantities as a function of the relative populations of geometrical and topological defects. The model exhibits a rich phase behavior including hexagonal and square crystals, expanded crystal, dodecagonal quasicrystal, and isotropic liquid phases. In this system the geometrical defects effectively control the melting, reducing the solid-liquid transition temperature by a factor of relative to the topological-only case. The local structure of the dense liquid has been investigated and the results are compared to that from simulations of WCA systems.

Pragmatic geometric model evaluation

NASA Astrophysics Data System (ADS)

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 calculate basically two model variations that can be seen as geometric extremes of all available input data. This does not lead to a probability distribution for the spatial position of geometric elements but it defines zones of major (or minor resp.) geometric variations due to data uncertainty. Both model evaluations are then analyzed together to give ranges of possible model outcomes in metric units.

Structural modifications due to interface chemistry at metal-nitride interfaces

DOE PAGES

Yadav, S. K.; Shao, S.; Wang, J.; ...

2015-11-27

Based on accurate first principles density functional theory (DFT) calculations, an unusual phenomenon of interfacial structural modifications, due to the interface chemistry influence is identified at two metal-nitride interfaces with strong metal-nitrogen affinity, Al/TiN {111} and Al/VN {111} interfaces. It is shown that at such interfaces, a faulted stacking structure is energetically preferred on the Al side of the interface. And both intrinsic and extrinsic stacking fault energies in the vicinity Al layers are negligibly small. However, such phenomenon does not occur in Pt/TiN and Pt/VN interfaces because of the weak Pt-N affinity. As a result, corresponding to structural energiesmore » of metal-nitride interfaces, the linear elasticity analysis predicts characteristics of interfacial misfit dislocations at metal-nitride interfaces.« less

Structural modifications due to interface chemistry at metal-nitride interfaces

PubMed Central

Yadav, S. K.; Shao, S.; Wang, J.; Liu, X.-Y.

2015-01-01

Based on accurate first principles density functional theory (DFT) calculations, an unusual phenomenon of interfacial structural modifications, due to the interface chemistry influence is identified at two metal-nitride interfaces with strong metal-nitrogen affinity, Al/TiN {111} and Al/VN {111} interfaces. It is shown that at such interfaces, a faulted stacking structure is energetically preferred on the Al side of the interface. And both intrinsic and extrinsic stacking fault energies in the vicinity Al layers are negligibly small. However, such phenomenon does not occur in Pt/TiN and Pt/VN interfaces because of the weak Pt-N affinity. Corresponding to structural energies of metal-nitride interfaces, the linear elasticity analysis predicts characteristics of interfacial misfit dislocations at metal-nitride interfaces. PMID:26611639

Equilibrium Spline Interface (ESI) for magnetic confinement codes

NASA Astrophysics Data System (ADS)

Li, Xujing; Zakharov, Leonid E.

2017-12-01

A compact and comprehensive interface between magneto-hydrodynamic (MHD) equilibrium codes and gyro-kinetic, particle orbit, MHD stability, and transport codes is presented. Its irreducible set of equilibrium data consists of three (in the 2-D case with occasionally one extra in the 3-D case) functions of coordinates and four 1-D radial profiles together with their first and mixed derivatives. The C reconstruction routines, accessible also from FORTRAN, allow the calculation of basis functions and their first derivatives at any position inside the plasma and in its vicinity. After this all vector fields and geometric coefficients, required for the above mentioned types of codes, can be calculated using only algebraic operations with no further interpolation or differentiation.

Microcomputer spacecraft thermal analysis routines (MSTAR) Phase I: The user interface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Teti, N.M.

1993-12-31

The Microcomputer Spacecraft Thermal Analysis Routines (MSTAR) software package is being developed for NASA/Goddard Space Flight Center by Swales and Associates, Inc. (S&AI). In December 1992, S&AI was awarded a phase I Small Business Inovative Research contract fronm NASA to develop a microcomputer based thermal analysis program to replace the current SSPTA and TRASYS programs. Phase I consists of a six month effort which will focus on developing geometric model generation and visualization capabilities using a graphical user interface (GUI). The information contained in this paper encompasses the work performed during the Phase I development cycle; with emphasis on themore » development of the graphical user interface (GUI). This includes both the theory behind and specific examples of how the MSTAR GUI was implemented. Furthermore, this report discusses new applications and enhancements which will improve the capabilities and commercialization of the MSTAR program.« less

A parametric finite element method for solid-state dewetting problems with anisotropic surface energies

NASA Astrophysics Data System (ADS)

Bao, Weizhu; Jiang, Wei; Wang, Yan; Zhao, Quan

2017-02-01

We propose an efficient and accurate parametric finite element method (PFEM) for solving sharp-interface continuum models for solid-state dewetting of thin films with anisotropic surface energies. The governing equations of the sharp-interface models belong to a new type of high-order (4th- or 6th-order) geometric evolution partial differential equations about open curve/surface interface tracking problems which include anisotropic surface diffusion flow and contact line migration. Compared to the traditional methods (e.g., marker-particle methods), the proposed PFEM not only has very good accuracy, but also poses very mild restrictions on the numerical stability, and thus it has significant advantages for solving this type of open curve evolution problems with applications in the simulation of solid-state dewetting. Extensive numerical results are reported to demonstrate the accuracy and high efficiency of the proposed PFEM.

Generalized elastica patterns in a curved rotating Hele-Shaw cell

NASA Astrophysics Data System (ADS)

Brandão, Rodolfo; Miranda, José A.

2017-08-01

We study a family of generalized elasticalike equilibrium shapes that arise at the interface separating two fluids in a curved rotating Hele-Shaw cell. This family of stationary interface solutions consists of shapes that balance the competing capillary and centrifugal forces in such a curved flow environment. We investigate how the emerging interfacial patterns are impacted by changes in the geometric properties of the curved Hele-Shaw cell. A vortex-sheet formalism is used to calculate the two-fluid interface curvature, and a gallery of possible shapes is provided to highlight a number of peculiar morphological features. A linear perturbation theory is employed to show that the most prominent aspects of these complex stationary patterns can be fairly well reproduced by the interplay of just two interfacial modes. The connection of these dominant modes to the geometry of the curved cell, as well as to the fluid dynamic properties of the flow, is discussed.

Microcomputer spacecraft thermal analysis routines (MSTAR) Phase I: The user interface

NASA Technical Reports Server (NTRS)

Teti, Nicholas M.

1993-01-01

The Microcomputer Spacecraft Thermal Analysis Routines (MSTAR) software package is being developed for NASA/Goddard Space Flight Center by Swales and Associates, Inc. (S&AI). In December 1992, S&AI was awarded a phase I Small Business Inovative Research contract fronm NASA to develop a microcomputer based thermal analysis program to replace the current SSPTA and TRASYS programs. Phase I consists of a six month effort which will focus on developing geometric model generation and visualization capabilities using a graphical user interface (GUI). The information contained in this paper encompasses the work performed during the Phase I development cycle; with emphasis on the development of the graphical user interface (GUI). This includes both the theory behind and specific examples of how the MSTAR GUI was implemented. Furthermore, this report discusses new applications and enhancements which will improve the capabilities and commercialization of the MSTAR program.

C(5)-C(5a)-modified bicyclomycins: synthesis, structure, and biochemical and biological properties.

PubMed

Vincent, F; Srinivasan, J; Santillán, A; Widger, W R; Kohn, H

2001-04-06

Bicyclomycin (1) is a novel antibiotic that targets rho transcription termination factor in Escherichia coli. We have demonstrated that retention of the C(5)-C(5a) exomethylene unit in 1 is not essential for inhibition. In a recent paper we proposed a working model for 1 and rho function and suggested that 1 binds in a cleft with the C(5)-C(5a) exomethylene unit directed toward the dimeric interface of two rho monomers. This report examines the bicyclomycin C(5)-C(5a) structural constraints necessary for retention of rho inhibitory activity. Three classes of C(5)-C(5a)-modified bicyclomycins have been prepared and their inhibitory activities evaluated in the poly C-dependent ATPase and filter disk antimicrobial assays. The first series consisted of 12 analogues (8-19) that contained a C(5a)-unsaturated substituent and possessed C(5E)-geometry. The second set were a pair of C(5a)-substituted C(5E)- and C(5Z)-geometrical isomers (21 and 23). The final group of compounds consisted of six C(5)-C(5a)-dihydrobicyclomycins (24-28, 34) where the terminal substituent was systematically varied. We find that extending the C(5)-C(5a) double bond with unsaturated substituents provides bicyclomycin derivatives with excellent inhibitory activities in the biochemical assay, and that enhanced inhibitory activity is observed for the C(5E) geometrical isomer compared with its C(5Z) counterpart. Finally, C(5a)-substituted dihydrobicyclomycin inhibitory activity appears to be tightly regulated by the nature and spatial placement of the C(5a)-terminal substituent with respect to the [4.2.2]-bicyclic ring system. The observed biochemical activities for the C(5a)-extended conjugated bicyclomycin derivatives and the (5E) and (5Z) isomers were correlated with a structural model for the 1-rho complex.

Structured grid technology to enable flow simulation in an integrated system environment

NASA Astrophysics Data System (ADS)

Remotigue, Michael Gerard

An application-driven Computational Fluid Dynamics (CFD) environment needs flexible and general tools to effectively solve complex problems in a timely manner. In addition, reusable, portable, and maintainable specialized libraries will aid in rapidly developing integrated systems or procedures. The presented structured grid technology enables the flow simulation for complex geometries by addressing grid generation, grid decomposition/solver setup, solution, and interpretation. Grid generation is accomplished with the graphical, arbitrarily-connected, multi-block structured grid generation software system (GUM-B) developed and presented here. GUM-B is an integrated system comprised of specialized libraries for the graphical user interface and graphical display coupled with a solid-modeling data structure that utilizes a structured grid generation library and a geometric library based on Non-Uniform Rational B-Splines (NURBS). A presented modification of the solid-modeling data structure provides the capability for arbitrarily-connected regions between the grid blocks. The presented grid generation library provides algorithms that are reliable and accurate. GUM-B has been utilized to generate numerous structured grids for complex geometries in hydrodynamics, propulsors, and aerodynamics. The versatility of the libraries that compose GUM-B is also displayed in a prototype to automatically regenerate a grid for a free-surface solution. Grid decomposition and solver setup is accomplished with the graphical grid manipulation and repartition software system (GUMBO) developed and presented here. GUMBO is an integrated system comprised of specialized libraries for the graphical user interface and graphical display coupled with a structured grid-tools library. The described functions within the grid-tools library reduce the possibility of human error during decomposition and setup for the numerical solver by accounting for boundary conditions and connectivity. GUMBO is linked with a flow solver interface, to the parallel UNCLE code, to provide load balancing tools and solver setup. Weeks of boundary condition and connectivity specification and validation has been reduced to hours. The UNCLE flow solver is utilized for the solution of the flow field. To accelerate convergence toward a quick engineering answer, a full multigrid (FMG) approach coupled with UNCLE, which is a full approximation scheme (FAS), is presented. The prolongation operators used in the FMG-FAS method are compared. The procedure is demonstrated on a marine propeller in incompressible flow. Interpretation of the solution is accomplished by vortex feature detection. Regions of "Intrinsic Swirl" are located by interrogating the velocity gradient tensor for complex eigenvalues. The "Intrinsic Swirl" parameter is visualized on a solution of a marine propeller to determine if any vortical features are captured. The libraries and the structured grid technology presented herein are flexible and general enough to tackle a variety of complex applications. This technology has significantly enabled the capability of the ERC personnel to effectively calculate solutions for complex geometries.

Engine Structures Modeling Software System (ESMOSS)

NASA Technical Reports Server (NTRS)

1991-01-01

Engine Structures Modeling Software System (ESMOSS) is the development of a specialized software system for the construction of geometric descriptive and discrete analytical models of engine parts, components, and substructures which can be transferred to finite element analysis programs such as NASTRAN. The NASA Lewis Engine Structures Program is concerned with the development of technology for the rational structural design and analysis of advanced gas turbine engines with emphasis on advanced structural analysis, structural dynamics, structural aspects of aeroelasticity, and life prediction. Fundamental and common to all of these developments is the need for geometric and analytical model descriptions at various engine assembly levels which are generated using ESMOSS.

Shape Complementarity of Protein-Protein Complexes at Multiple Resolutions

PubMed Central

Zhang, Qing; Sanner, Michel; Olson, Arthur J.

2010-01-01

Biological complexes typically exhibit intermolecular interfaces of high shape complementarity. Many computational docking approaches use this surface complementarity as a guide in the search for predicting the structures of protein-protein complexes. Proteins often undergo conformational changes in order to create a highly complementary interface when associating. These conformational changes are a major cause of failure for automated docking procedures when predicting binding modes between proteins using their unbound conformations. Low resolution surfaces in which high frequency geometric details are omitted have been used to address this problem. These smoothed, or blurred, surfaces are expected to minimize the differences between free and bound structures, especially those that are due to side chain conformations or small backbone deviations. In spite of the fact that this approach has been used in many docking protocols, there has yet to be a systematic study of the effects of such surface smoothing on the shape complementarity of the resulting interfaces. Here we investigate this question by computing shape complementarity of a set of 66 protein-protein complexes represented by multi-resolution blurred surfaces. Complexed and unbound structures are available for these protein-protein complexes. They are a subset of complexes from a non-redundant docking benchmark selected for rigidity (i.e. the proteins undergo limited conformational changes between their bound and unbound states). In this work we construct the surfaces by isocontouring a density map obtained by accumulating the densities of Gaussian functions placed at all atom centers of the molecule. The smoothness or resolution is specified by a Gaussian fall-off coefficient, termed “blobbyness”. Shape complementarity is quantified using a histogram of the shortest distances between two proteins' surface mesh vertices for both the crystallographic complexes and the complexes built using the protein structures in their unbound conformation. The histograms calculated for the bound complex structures demonstrate that medium resolution smoothing (blobbyness=−0.9) can reproduce about 88% of the shape complementarity of atomic resolution surfaces. Complexes formed from the free component structures show a partial loss of shape complementarity (more overlaps and gaps) with the atomic resolution surfaces. For surfaces smoothed to low resolution (blobbyness=−0.3), we find more consistency of shape complementarity between the complexed and free cases. To further reduce bad contacts without significantly impacting the good contacts we introduce another blurred surface, in which the Gaussian densities of flexible atoms are reduced. From these results we discuss the use of shape complementarity in protein-protein docking. PMID:18837463

Microgels at the Water/Oil Interface: In Situ Observation of Structural Aging and Two-Dimensional Magnetic Bead Microrheology.

PubMed

Huang, Shilin; Gawlitza, Kornelia; von Klitzing, Regine; Gilson, Laurent; Nowak, Johannes; Odenbach, Stefan; Steffen, Werner; Auernhammer, Günter K

2016-01-26

Stimuli-responsive microgels can be used as stabilizers for emulsions. However, the details of structure and the viscoelastic property of the microgel-laden interface are still not well-known. We synthesized fluorescently labeled microgels and used confocal microscopy to observe their arrangement at the water/oil interface. The microgels aggregated spontaneously at the interface, and the aggregated structure reorganized due to thermal motion. The structure of the interfacial layer formed by microgels depended on the microgel concentration at the interface. We suggest that the structure was controlled by the aggregation and adsorption of microgels at the interface. The interparticle separation between microgels at the interface decreased over time, implying a slow aging process of the microgels at the interface. Magnetic beads were introduced at the interface and used to trigger deformation of the microgel layer. Under compression and shear the microgels in the aggregated structure rearranged, leading to plastic deformation, and some elastic responses were also observed.

Curved Displacement Transfer Functions for Geometric Nonlinear Large Deformation Structure Shape Predictions

NASA Technical Reports Server (NTRS)

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.

Atomistic study on the FCC/BCC interface structure with {112}KS orientation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kang, Keonwook; Beyerlein, Irene; Han, Weizhong

2011-09-23

In this study, atomistic simulation is used to explore the atomic interface structure, the intrinsic defect network, and mechanism of twin formation from the {112}KS Cu-Nb interface. The interface structure of different material systems AI-Fe and AI-Nb are also compared with Cu-Nb interface.

Multiscale geometric modeling of macromolecules II: Lagrangian representation

PubMed Central

Feng, Xin; Xia, Kelin; Chen, Zhan; Tong, Yiying; Wei, Guo-Wei

2013-01-01

Geometric modeling of biomolecules plays an essential role in the conceptualization of biolmolecular structure, function, dynamics and transport. Qualitatively, geometric modeling offers a basis for molecular visualization, which is crucial for the understanding of molecular structure and interactions. Quantitatively, geometric modeling bridges the gap between molecular information, such as that from X-ray, NMR and cryo-EM, and theoretical/mathematical models, such as molecular dynamics, the Poisson-Boltzmann equation and the Nernst-Planck equation. In this work, we present a family of variational multiscale geometric models for macromolecular systems. Our models are able to combine multiresolution geometric modeling with multiscale electrostatic modeling in a unified variational framework. We discuss a suite of techniques for molecular surface generation, molecular surface meshing, molecular volumetric meshing, and the estimation of Hadwiger’s functionals. Emphasis is given to the multiresolution representations of biomolecules and the associated multiscale electrostatic analyses as well as multiresolution curvature characterizations. The resulting fine resolution representations of a biomolecular system enable the detailed analysis of solvent-solute interaction, and ion channel dynamics, while our coarse resolution representations highlight the compatibility of protein-ligand bindings and possibility of protein-protein interactions. PMID:23813599

Developing students' functional thinking in algebra through different visualisations of a growing pattern's structure

NASA Astrophysics Data System (ADS)

Wilkie, Karina J.; Clarke, Doug M.

2016-06-01

Spatial visualisation of geometric patterns and their generalisation have become a recognised pathway to developing students' functional thinking and understanding of variables in algebra. This design-based research project investigated upper primary students' development of explicit generalisation of functional relationships and their representation descriptively, graphically and symbolically. Ten teachers and their classes were involved in a sequence of tasks involving growing patterns and geometric structures over 1 year. This article focuses on two aspects of the study: visualising the structure of a geometric pattern in different ways and using this to generalise the functional relationship between two quantifiable aspects (variables). It was found that in an initial assessment task ( n = 222), students' initial visualisations could be categorised according to different types and some of these were more likely to lead either to recursive or explicit generalisation. In a later task, a small number of students demonstrated the ability to find more than one way to visualise the same geometric structure and thus represent their explicit generalisations as different but equivalent symbolic equations (using pronumerals). Implications for the teaching of functional thinking in middle-school algebra are discussed.

Fluid-structure interaction modeling of clusters of spacecraft parachutes with modified geometric porosity

NASA Astrophysics Data System (ADS)

Takizawa, Kenji; Tezduyar, Tayfun E.; Boben, Joseph; Kostov, Nikolay; Boswell, Cody; Buscher, Austin

2013-12-01

To increase aerodynamic performance, the geometric porosity of a ringsail spacecraft parachute canopy is sometimes increased, beyond the "rings" and "sails" with hundreds of "ring gaps" and "sail slits." This creates extra computational challenges for fluid-structure interaction (FSI) modeling of clusters of such parachutes, beyond those created by the lightness of the canopy structure, geometric complexities of hundreds of gaps and slits, and the contact between the parachutes of the cluster. In FSI computation of parachutes with such "modified geometric porosity," the flow through the "windows" created by the removal of the panels and the wider gaps created by the removal of the sails cannot be accurately modeled with the Homogenized Modeling of Geometric Porosity (HMGP), which was introduced to deal with the hundreds of gaps and slits. The flow needs to be actually resolved. All these computational challenges need to be addressed simultaneously in FSI modeling of clusters of spacecraft parachutes with modified geometric porosity. The core numerical technology is the Stabilized Space-Time FSI (SSTFSI) technique, and the contact between the parachutes is handled with the Surface-Edge-Node Contact Tracking (SENCT) technique. In the computations reported here, in addition to the SSTFSI and SENCT techniques and HMGP, we use the special techniques we have developed for removing the numerical spinning component of the parachute motion and for restoring the mesh integrity without a remesh. We present results for 2- and 3-parachute clusters with two different payload models.

Hubble space telescope observations and geometric models of compact multipolar planetary nebulae

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hsia, Chih-Hao; Chau, Wayne; Zhang, Yong

2014-05-20

We report high angular resolution Hubble Space Telescope observations of 10 compact planetary nebulae (PNs). Many interesting internal structures, including multipolar lobes, arcs, two-dimensional rings, tori, and halos, are revealed for the first time. These results suggest that multipolar structures are common among PNs, and these structures develop early in their evolution. From three-dimensional geometric models, we have determined the intrinsic dimensions of the lobes. Assuming the lobes are the result of interactions between later-developed fast winds and previously ejected asymptotic giant branch winds, the geometric structures of these PNs suggest that there are multiple phases of fast winds separatedmore » by temporal variations and/or directional changes. A scenario of evolution from lobe-dominated to cavity-dominated stages is presented. The results reported here will provide serious constraints on any dynamical models of PNs.« less

Probabilistic Structural Analysis of SSME Turbopump Blades: Probabilistic Geometry Effects

NASA Technical Reports Server (NTRS)

Nagpal, V. K.

1985-01-01

A probabilistic study was initiated to evaluate the precisions of the geometric and material properties tolerances on the structural response of turbopump blades. To complete this study, a number of important probabilistic variables were identified which are conceived to affect the structural response of the blade. In addition, a methodology was developed to statistically quantify the influence of these probabilistic variables in an optimized way. The identified variables include random geometric and material properties perturbations, different loadings and a probabilistic combination of these loadings. Influences of these probabilistic variables are planned to be quantified by evaluating the blade structural response. Studies of the geometric perturbations were conducted for a flat plate geometry as well as for a space shuttle main engine blade geometry using a special purpose code which uses the finite element approach. Analyses indicate that the variances of the perturbations about given mean values have significant influence on the response.

Geometric identification and damage detection of structural elements by terrestrial laser scanner

NASA Astrophysics Data System (ADS)

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.

α clustering with a hollow structure: Geometrical structure of α clusters from platonic solids to fullerene shape

NASA Astrophysics Data System (ADS)

Tohsaki, Akihiro; Itagaki, Naoyuki

2018-01-01

We study α -cluster structure based on the geometric configurations with a microscopic framework, which takes full account of the Pauli principle, and which also employs an effective internucleon force including finite-range three-body terms suitable for microscopic α -cluster models. Here, special attention is focused upon the α clustering with a hollow structure; all the α clusters are put on the surface of a sphere. All the platonic solids (five regular polyhedra) and the fullerene-shaped polyhedron coming from icosahedral structure are considered. Furthermore, two configurations with dual polyhedra, hexahedron-octahedron and dodecahedron-icosahedron, are also scrutinized. When approaching each other from large distances with these symmetries, α clusters create certain local energy pockets. As a consequence, we insist on the possible existence of α clustering with a geometric shape and hollow structure, which is favored from Coulomb energy point of view. Especially, two configurations, that is, dual polyhedra of dodecahedron-icosahedron and fullerene, have a prominent hollow structure compared with the other six configurations.

Curvature computation in volume-of-fluid method based on point-cloud sampling

NASA Astrophysics Data System (ADS)

Kassar, Bruno B. M.; Carneiro, João N. E.; Nieckele, Angela O.

2018-01-01

This work proposes a novel approach to compute interface curvature in multiphase flow simulation based on Volume of Fluid (VOF) method. It is well documented in the literature that curvature and normal vector computation in VOF may lack accuracy mainly due to abrupt changes in the volume fraction field across the interfaces. This may cause deterioration on the interface tension forces estimates, often resulting in inaccurate results for interface tension dominated flows. Many techniques have been presented over the last years in order to enhance accuracy in normal vectors and curvature estimates including height functions, parabolic fitting of the volume fraction, reconstructing distance functions, coupling Level Set method with VOF, convolving the volume fraction field with smoothing kernels among others. We propose a novel technique based on a representation of the interface by a cloud of points. The curvatures and the interface normal vectors are computed geometrically at each point of the cloud and projected onto the Eulerian grid in a Front-Tracking manner. Results are compared to benchmark data and significant reduction on spurious currents as well as improvement in the pressure jump are observed. The method was developed in the open source suite OpenFOAM® extending its standard VOF implementation, the interFoam solver.

Three-dimensional local ALE-FEM method for fluid flow in domains containing moving boundaries/objects interfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Carrington, David Bradley; Monayem, A. K. M.; Mazumder, H.

2015-03-05

A three-dimensional finite element method for the numerical simulations of fluid flow in domains containing moving rigid objects or boundaries is developed. The method falls into the general category of Arbitrary Lagrangian Eulerian methods; it is based on a fixed mesh that is locally adapted in the immediate vicinity of the moving interfaces and reverts to its original shape once the moving interfaces go past the elements. The moving interfaces are defined by separate sets of marker points so that the global mesh is independent of interface movement and the possibility of mesh entanglement is eliminated. The results is amore » fully robust formulation capable of calculating on domains of complex geometry with moving boundaries or devises that can also have a complex geometry without danger of the mesh becoming unsuitable due to its continuous deformation thus eliminating the need for repeated re-meshing and interpolation. Moreover, the boundary conditions on the interfaces are imposed exactly. This work is intended to support the internal combustion engines simulator KIVA developed at Los Alamos National Laboratories. The model's capabilities are illustrated through application to incompressible flows in different geometrical settings that show the robustness and flexibility of the technique to perform simulations involving moving boundaries in a three-dimensional domain.« less

Canonical symplectic structure and structure-preserving geometric algorithms for Schrödinger–Maxwell systems

DOE PAGES

Chen, Qiang; Qin, Hong; Liu, Jian; ...

2017-08-24

An infinite dimensional canonical symplectic structure and structure-preserving geometric algorithms are developed for the photon–matter interactions described by the Schrödinger–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. Here, this new numerical capability enables us to carry out first-principle based simulation study of important photon–matter interactions, such as the high harmonic generation and stabilization of ionization, with long-term accuracy and fidelity.

IGES transformer and NURBS in grid generation

NASA Technical Reports Server (NTRS)

Yu, Tzu-Yi; Soni, Bharat K.

1993-01-01

In the field of Grid Generation and the CAD/CAM, there are numerous geometry output formats which require the designer to spend a great deal of time manipulating geometrical entities in order to achieve a useful sculptured geometrical description for grid generation. Also in this process, there is a danger of losing fidelity of the geometry under consideration. This stresses the importance of a standard geometry definition for the communication link between varying CAD/CAM and grid system. The IGES (Initial Graphics Exchange Specification) file is a widely used communication between CAD/CAM and the analysis tools. The scientists at NASA Research Centers - including NASA Ames, NASA Langley, NASA Lewis, NASA Marshall - have recognized this importance and, therefore, in 1992 they formed the committee of the 'NASA-IGES' which is the subset of the standard IGES. This committee stresses the importance and encourages the CFD community to use the standard IGES file for the interface between the CAD/CAM and CFD analysis. Also, two of the IGES entities -- the NURBS Curve (Entity 126) and NURBS Surface (Entity 128) -- which have many useful geometric properties -- like the convex hull property, local control property and affine invariance, also widely utilized analytical geometries can be accurately represented using NURBS. This is important in today grid generation tools because of the emphasis of the interactive design. To satisfy the geometry transformation between the CAD/CAM system and Grid Generation field, the CAGI (Computer Aided Geometry Design) developed, which include the Geometry Transformation, Geometry Manipulation and Geometry Generation as well as the user interface. This paper will present the successful development IGES file transformer and application of NURBS definition in the grid generation.

Mars Relay Lander and Orbiter Overflight Profile Estimation

NASA Technical Reports Server (NTRS)

Wallick, Michael N.; Allard, Daniel A.; Gladden, Roy E.; Peterson, Corey L.

2012-01-01

This software allows science and mission operations to view graphs of geometric overflights of satellites and landers within the Mars (or other planetary) networks. It improves on the MaROS Web interface within any modern Web browser, in that it adds new capabilities to the MaROS suite. The profile for an overflight is an important element for selecting communication/ overflight opportunities between the landers and orbiters within the Mars network. Unfortunately, determining these estimates is very computationally expensive and difficult to compute by hand. This software allows the user to select different overflights (via the existing MaROS Web interface) and specify the smoothness of the estimation. Estimates for the geometric relationship between a lander and an orbiter are determined based upon the orbital conditions of the orbiter at the moment the orbiter rises above the horizon from the perspective of the lander. It utilizes 2-body orbital equations to propagate the trajectory through the duration of the view period, and returns profiles that represent the range between the two vehicles, and the elevation and azimuth angles of the orbiter as measured from the lander s position. The algorithms assume a 2-body relationship with an ideal, spherical planetary body, so therefore can see errors less than 2% at polar landing sites on Mars. These algorithms are being implemented to provide rough estimates rapidly for the geometry of a geometric view period where more complete data is unavailable, such as for planning purposes. While other software for this task exists, each at the time of this reporting has been contained within a much more complicated package. This tool allows science and mission operations to view the estimates with a few clicks of the mouse.

DFX via the Internet

NASA Astrophysics Data System (ADS)

Wagner, Rick; Castanotto, Giuseppe; Goldberg, Kenneth A.

1995-11-01

The Internet offers tremendous potential for rapid development of mechanical products to meet global competition. In the past several years, a number of geometric algorithms have been developed to evaluate manufacturing properties such as feedability, fixturability, assemblability, etc. This class of algorithms is sometimes termed `DFX: Design for X'. One problem is that most of these algorithms are tailored to a particular CAD system and format and so have not been widely tested by industry. the World Wide Web may offer a solution: its simple interface language may become a de facto standard for the exchange of geometric data. In this preliminary paper we describe one model for remote analysis of CAD models that we believe holds promise for use in industry (e.g. during the design cycle) and in research (e.g. to encourage verification of results).

A methodology to investigate the impact of image distortions on the radiation dose when using magnetic resonance images for planning

NASA Astrophysics Data System (ADS)

Yan, Yue; Yang, Jinzhong; Beddar, Sam; Ibbott, Geoffrey; Wen, Zhifei; Court, Laurence E.; Hwang, Ken-Pin; Kadbi, Mo; Krishnan, Sunil; Fuller, Clifton D.; Frank, Steven J.; Yang, James; Balter, Peter; Kudchadker, Rajat J.; Wang, Jihong

2018-04-01

We developed a novel technique to study the impact of geometric distortion of magnetic resonance imaging (MRI) on intensity-modulated radiation therapy treatment planning. The measured 3D datasets of residual geometric distortion (a 1.5 T MRI component of an MRI linear accelerator system) was fitted with a second-order polynomial model to map the spatial dependence of geometric distortions. Then the geometric distortion model was applied to computed tomography (CT) image and structure data to simulate the distortion of MRI data and structures. Fourteen CT-based treatment plans were selected from patients treated for gastrointestinal, genitourinary, thoracic, head and neck, or spinal tumors. Plans based on the distorted CT and structure data were generated (as the distorted plans). Dose deviations of the distorted plans were calculated and compared with the original plans to study the dosimetric impact of MRI distortion. The MRI geometric distortion led to notable dose deviations in five of the 14 patients, causing loss of target coverage of up to 3.68% and dose deviations to organs at risk in three patients, increasing the mean dose to the chest wall by up to 6.19 Gy in a gastrointestinal patient, and increases the maximum dose to the lung by 5.17 Gy in a thoracic patient.

An efficient mass-preserving interface-correction level set/ghost fluid method for droplet suspensions under depletion forces

NASA Astrophysics Data System (ADS)

Ge, Zhouyang; Loiseau, Jean-Christophe; Tammisola, Outi; Brandt, Luca

2018-01-01

Aiming for the simulation of colloidal droplets in microfluidic devices, we present here a numerical method for two-fluid systems subject to surface tension and depletion forces among the suspended droplets. The algorithm is based on an efficient solver for the incompressible two-phase Navier-Stokes equations, and uses a mass-conserving level set method to capture the fluid interface. The four novel ingredients proposed here are, firstly, an interface-correction level set (ICLS) method; global mass conservation is achieved by performing an additional advection near the interface, with a correction velocity obtained by locally solving an algebraic equation, which is easy to implement in both 2D and 3D. Secondly, we report a second-order accurate geometric estimation of the curvature at the interface and, thirdly, the combination of the ghost fluid method with the fast pressure-correction approach enabling an accurate and fast computation even for large density contrasts. Finally, we derive a hydrodynamic model for the interaction forces induced by depletion of surfactant micelles and combine it with a multiple level set approach to study short-range interactions among droplets in the presence of attracting forces.

Five-parameter crystallographic characteristics of the interfaces formed during ferrite to austenite transformation in a duplex stainless steel

NASA Astrophysics Data System (ADS)

Haghdadi, N.; Cizek, P.; Hodgson, P. D.; Tari, V.; Rohrer, G. S.; Beladi, H.

2018-05-01

The crystallography of interfaces in a duplex stainless steel having an equiaxed microstructure produced through the ferrite to austenite diffusive phase transformation has been studied. The five-parameter interface character distribution revealed a high anisotropy in habit planes for the austenite-ferrite and austenite-austenite interfaces for different lattice misorientations. The austenite and ferrite habit planes largely terminated on (1 1 1) and (1 1 0) planes, respectively, for the austenite-ferrite interfaces associated with Kurdjumov-Sachs (K-S) and Nishiyama-Wasserman (N-W) orientation relationships. This was mostly attributed to the crystallographic preference associated with the phase transformation. For the austenite-ferrite interfaces with orientation relationships which are neither K-S nor N-W, both austenite and ferrite habit planes had (1 1 1) orientations. Σ3 twin boundaries comprised the majority of austenite-austenite interfaces, mostly showing a pure twist character and terminating on (1 1 1) planes due to the minimum energy configuration. The second highest populated austenite-austenite boundary was Σ9, which tended to have grain boundary planes in the tilt zone due to the geometrical constraints. Furthermore, the intervariant crystallographic plane distribution associated with the K-S orientation relationship displayed a general tendency for the austenite habit planes to terminate with the (1 1 1) orientation, mainly due to the crystallographic preference associated with the phase transformation.

First-principles studies of magnetic complex oxide heterointerfaces

NASA Astrophysics Data System (ADS)

Rondinelli, James M.

Despite the technological advancements driven by conventional semiconductors, continued improvements in nanoelectronics will require new materials with greater functionality. Perovskite-structured transition metal oxides with ABO3 stoichiometry are leading candidates that display amyriad of useful phenomena: ferroelectricity, magnetism, and superconductivity. Since these properties arise from correlated electronic interactions, field-tuning techniques make possible ultra-fast phase transitions between dramatically different states. Unfortunately, the integration of these materials into microelectronics has not yet occurred because of a fundamental lack in understanding how to predict and control these phase transitions at oxide--oxide heterointerfaces. The exceedingly difficult challenge of identifying the microscopic origins of interface electronic behavior is crucial to the functional design and discovery of next generation electronic materials. This dissertation focuses on developing that understanding at magnetic perovskite oxide heterointerfaces using first-principles (parameter free) density functional calculations. New ideas for oxide-oxide superlattice design emerge by considering the interfaces as entirely new complex materials: the interfacial electronic and magnetic structure in artificial geometries is genuinely different from those of the parent bulk materials due to changes in symmetry- and size-dependent properties. By isolating the role of the interacting electron-, orbital-, and spin-lattice degrees of freedom at the interfaces, I identify that the primary interaction governing the ground state derives from latent instabilities present in the bulk phases. The heteroepitaxial structural constraints enhance these modes to re-normalize the low energy electronic structure. To develop insight into the role of thin film thickness and strain effects, I explore how the electronic and magnetic structures of single component films respond to the elastic constraints, in particular, whether ultra-thin layers of SrRuO3 are susceptible to a metal-insulator transition and if strained LaCoO3 films support reversible magnetic spin state transitions. I then examine how the interface between two dissimilar materials---a polarizable dielectric SrTiO3 and a ferromagneticmetal SrRuO 3---responds to an external electric field; I find a spin-dependent screening effect at the heterointerface that manifests as an interfacial magnetoelectric effect and makes possible electric-field control of magnetization. I then explore how the orbital degree of freedom in the electronically degenerate and magnetic SrFeO3 is modified by geometric confinement and changes in chemical bonding at a heterointerface with SrTiO3. I find lattice instabilities are enhanced in the superlattice, and their condensation leads to an electronic phase transition. By isolating the chemical effects at the heterointerface, I identify an additional route to control octahedral rotation patterns pervasive in perovskite oxides films through structural coherency. This study suggests a complementary strain-free avenue for functional thin film design. The materials understanding obtained from these first-principles calculations, when leveraged with new synthesis techniques, offers to have substantial impact on the search and control of new functionalities in oxide heterostructures.

Weak form of Stokes-Dirac structures and geometric discretization of port-Hamiltonian systems

NASA Astrophysics Data System (ADS)

Kotyczka, Paul; Maschke, Bernhard; Lefèvre, Laurent

2018-05-01

We present the mixed Galerkin discretization of distributed parameter port-Hamiltonian systems. On the prototypical example of hyperbolic systems of two conservation laws in arbitrary spatial dimension, we derive the main contributions: (i) A weak formulation of the underlying geometric (Stokes-Dirac) structure with a segmented boundary according to the causality of the boundary ports. (ii) The geometric approximation of the Stokes-Dirac structure by a finite-dimensional Dirac structure is realized using a mixed Galerkin approach and power-preserving linear maps, which define minimal discrete power variables. (iii) With a consistent approximation of the Hamiltonian, we obtain finite-dimensional port-Hamiltonian state space models. By the degrees of freedom in the power-preserving maps, the resulting family of structure-preserving schemes allows for trade-offs between centered approximations and upwinding. We illustrate the method on the example of Whitney finite elements on a 2D simplicial triangulation and compare the eigenvalue approximation in 1D with a related approach.

Revealing the correlation between real-space structure and chiral magnetic order at the atomic scale

NASA Astrophysics Data System (ADS)

Hauptmann, Nadine; Dupé, Melanie; Hung, Tzu-Chao; Lemmens, Alexander K.; Wegner, Daniel; Dupé, Bertrand; Khajetoorians, Alexander A.

2018-03-01

We image simultaneously the geometric, the electronic, and the magnetic structures of a buckled iron bilayer film that exhibits chiral magnetic order. We achieve this by combining spin-polarized scanning tunneling microscopy and magnetic exchange force microscopy (SPEX) to independently characterize the geometric as well as the electronic and magnetic structures of nonflat surfaces. This new SPEX imaging technique reveals the geometric height corrugation of the reconstruction lines resulting from strong strain relaxation in the bilayer, enabling the decomposition of the real-space from the electronic structure at the atomic level and the correlation with the resultant spin-spiral ground state. By additionally utilizing adatom manipulation, we reveal the chiral magnetic ground state of portions of the unit cell that were not previously imaged with spin-polarized scanning tunneling microscopy alone. Using density functional theory, we investigate the structural and electronic properties of the reconstructed bilayer and identify the favorable stoichiometry regime in agreement with our experimental result.

Thermodynamics of water structural reorganization due to geometric confinement

NASA Astrophysics Data System (ADS)

Stroberg, Wylie; Lichter, Seth

2015-03-01

Models of aqueous solvation have successfully quantified the behavior of water near convex bodies. However, many important processes occurring in aqueous solution involve interactions between solutes and surfaces with complicated non-convex geometries. Examples include the folding of proteins, hydrophobic association of solutes, ligand-receptor binding, and water confined within nanotubes and pores. For these geometries, models for solvation of convex bodies fail to account for the added interactions associated with structural confinement. Due to water's propensity to form networks of hydrogen bonds, small alterations to the confining geometry can induce large structural rearrangement within the water. We perform systematic Monte Carlo simulations of water confined to cylindrical cavities of varying aspect ratio to investigate how small geometric changes to the confining geometry may cause large changes to the structure and thermodynamic state of water. Using the Wang-Landau algorithm, we obtain free energies, enthalpies, entropies, and heat capacities across a broad range of temperatures, and show how these quantities are influenced by the structural rearrangement of water molecules due to geometric perturbations.

Functional structural motifs for protein-ligand, protein-protein, and protein-nucleic acid interactions and their connection to supersecondary structures.

PubMed

Kinjo, Akira R; Nakamura, Haruki

2013-01-01

Protein functions are mediated by interactions between proteins and other molecules. One useful approach to analyze protein functions is to compare and classify the structures of interaction interfaces of proteins. Here, we describe the procedures for compiling a database of interface structures and efficiently comparing the interface structures. To do so requires a good understanding of the data structures of the Protein Data Bank (PDB). Therefore, we also provide a detailed account of the PDB exchange dictionary necessary for extracting data that are relevant for analyzing interaction interfaces and secondary structures. We identify recurring structural motifs by classifying similar interface structures, and we define a coarse-grained representation of supersecondary structures (SSS) which represents a sequence of two or three secondary structure elements including their relative orientations as a string of four to seven letters. By examining the correspondence between structural motifs and SSS strings, we show that no SSS string has particularly high propensity to be found interaction interfaces in general, indicating any SSS can be used as a binding interface. When individual structural motifs are examined, there are some SSS strings that have high propensity for particular groups of structural motifs. In addition, it is shown that while the SSS strings found in particular structural motifs for nonpolymer and protein interfaces are as abundant as in other structural motifs that belong to the same subunit, structural motifs for nucleic acid interfaces exhibit somewhat stronger preference for SSS strings. In regard to protein folds, many motif-specific SSS strings were found across many folds, suggesting that SSS may be a useful description to investigate the universality of ligand binding modes.

Soft X-ray emission spectroscopy of liquids and lithium batterymaterials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Augustsson, Andreas

2004-01-01

Lithium ion insertion into electrode materials is commonly used in rechargeable battery technology. The insertion implies changes in both the crystal structure and the electronic structure of the electrode material. Side-reactions may occur on the surface of the electrode which is exposed to the electrolyte and form a solid electrolyte interface (SEI). The understanding of these processes is of great importance for improving battery performance. The chemical and physical properties of water and alcohols are complicated by the presence of strong hydrogen bonding. Various experimental techniques have been used to study geometrical structures and different models have been proposed tomore » view the details of how these liquids are geometrically organized by hydrogen bonding. However, very little is known about the electronic structure of these liquids, mainly due to the lack of suitable experimental tools. In this thesis examples of studies of lithium battery electrodes and liquid systems using soft x-ray emission spectroscopy will be presented. Monochromatized synchrotron radiation has been used to accomplish selective excitation, in terms of energy and polarization. The electronic structure of graphite electrodes has been studied, before and after lithium intercalation. Changes in the electronic structure upon lithiation due to transfer of electrons into the graphite π-bands have been observed. Transfer of electrons in to the 3d states of transition metal oxides upon lithiation have been studied, through low energy excitations as dd- and charge transfer-excitations. A SEI was detected on cycled graphite electrodes. By the use of selective excitation different carbon sites were probed in the SEI. The local electronic structure of water, methanol and mixtures of the two have been examined using a special liquid cell, to separate the liquid from the vacuum in the experimental chamber. Results from the study of liquid water showed a strong influence on the 3a1 molecular orbital and orbital mixing between water molecules upon hydrogen bonding. Apart from the four-hydrogen-bonding structure in water, a structure where one hydrogen bond is broken could be separated and identified. The soft x-ray emission study of methanol showed the existence of ring and chain formations in the liquid phase and the dominating structures are formed of 6 and 8 molecules. Upon mixing of the two liquids, a segregation at the molecular level was found and the formation of new structures, which could explain the unexpected low increase of the entropy.« less

Scattering from very rough layers under the geometric optics approximation: further investigation.

PubMed

Pinel, Nicolas; Bourlier, Christophe

2008-06-01

Scattering from very rough homogeneous layers is studied in the high-frequency limit (under the geometric optics approximation) by taking the shadowing effect into account. To do so, the iterated Kirchhoff approximation, recently developed by Pinel et al. [Waves Random Complex Media17, 283 (2007)] and reduced to the geometric optics approximation, is used and investigated in more detail. The contributions from the higher orders of scattering inside the rough layer are calculated under the iterated Kirchhoff approximation. The method can be applied to rough layers of either very rough or perfectly flat lower interfaces, separating either lossless or lossy media. The results are compared with the PILE (propagation-inside-layer expansion) method, recently developed by Déchamps et al. [J. Opt. Soc. Am. A23, 359 (2006)], and accelerated by the forward-backward method with spectral acceleration. They highlight that there is very good agreement between the developed method and the reference numerical method for all scattering orders and that the method can be applied to root-mean-square (RMS) heights at least down to 0.25lambda.

Buckling Analysis of Angle-ply Composite and Sandwich Plates by Combination of Geometric Stiffness Matrix

NASA Astrophysics Data System (ADS)

Zhen, Wu; Wanji, Chen

2007-05-01

Buckling response of angle-ply laminated composite and sandwich plates are analyzed using the global-local higher order theory with combination of geometric stiffness matrix in this paper. This global-local theory completely fulfills the free surface conditions and the displacement and stress continuity conditions at interfaces. Moreover, the number of unknowns in this theory is independent of the number of layers in the laminate. Based on this global-local theory, a three-noded triangular element satisfying C1 continuity conditions has also been proposed. The bending part of this element is constructed from the concept of DKT element. In order to improve the accuracy of the analysis, a method of modified geometric stiffness matrix has been introduced. Numerical results show that the present theory not only computes accurately the buckling response of general laminated composite plates but also predicts the critical buckling loads of soft-core sandwiches. However, the global higher-order theories as well as first order theories might encounter some difficulties and overestimate the critical buckling loads for soft-core sandwich plates.

Analysis of the geometric parameters of a solitary waves-based harvester to enhance its power output

NASA Astrophysics Data System (ADS)

Rizzo, Piervincenzo; Li, Kaiyuan

2017-07-01

We present a harvester formed by a metamaterial, an isotropic medium bonded to the metamaterial, and a wafer-type transducer glued to the medium. The harvester conveys the distributed energy of a mechanical oscillator into a focal point where this energy is converted into electricity. The metamaterial is made with an array of granular chains that host the propagation of highly nonlinear solitary waves triggered by the impact of the oscillator. At the interface between the chains and the isotropic solid, part of the acoustic energy refracts into the solid where it triggers the vibration of the solid and coalesces at a point. Here, the transducer converts the focalized stress wave and the waves generated by the reverberation with the edges into electric potential. The effects of the harvester’s geometric parameters on the amount of electrical power that can be harvested are quantified numerically. The results demonstrate that the power output of the harvester increases a few orders of magnitude when the appropriate geometric parameters are selected.

A computer program for obtaining airplane configuration plots from digital Datcom input data

NASA Technical Reports Server (NTRS)

Roy, M. L.; Sliwa, S. M.

1983-01-01

A computer program is described which reads the input file for the Stability and Control Digital Datcom program and generates plots from the aircraft configuration data. These plots can be used to verify the geometric input data to the Digital Datcom program. The program described interfaces with utilities available for plotting aircraft configurations by creating a file from the Digital Datcom input data.

ARO STIR: Defining Peptide Nanostructures By Engineering Assembly Interfaces

DTIC Science & Technology

2013-10-16

geometrically ‘flat’ valine faces of a pair of peptides.11-14 The non-specific hydrophobic interactions have a significant influence on the fibrillar...alternating hydrophobic valine and hydrophilic lysine residues, with a –VDPPT- turn sequence in the middle. At neutral to low pH, due to repulsion...the hydrophobic interactions between the hydrophobic side chains of the valine residues and serves as another factor that affects folding and

Galilean generalized Robertson-Walker spacetimes: A new family of Galilean geometrical models

NASA Astrophysics Data System (ADS)

de la Fuente, Daniel; Rubio, Rafael M.

2018-02-01

We introduce a new family of Galilean spacetimes, the Galilean generalized Robertson-Walker spacetimes. This new family is relevant in the context of a generalized Newton-Cartan theory. We study its geometrical structure and analyse the completeness of its inextensible free falling observers. This sort of spacetimes constitutes the local geometric model of a much wider family of spacetimes admitting certain conformal symmetry. Moreover, we find some sufficient geometric conditions which guarantee a global splitting of a Galilean spacetime as a Galilean generalized Robertson-Walker spacetime.

Template-Based Geometric Simulation of Flexible Frameworks

PubMed Central

Wells, Stephen A.; Sartbaeva, Asel

2012-01-01

Specialised modelling and simulation methods implementing simplified physical models are valuable generators of insight. Template-based geometric simulation is a specialised method for modelling flexible framework structures made up of rigid units. We review the background, development and implementation of the method, and its applications to the study of framework materials such as zeolites and perovskites. The “flexibility window” property of zeolite frameworks is a particularly significant discovery made using geometric simulation. Software implementing geometric simulation of framework materials, “GASP”, is freely available to researchers. PMID:28817055

Geometric phase of mixed states for three-level open systems

NASA Astrophysics Data System (ADS)

Jiang, Yanyan; Ji, Y. H.; Xu, Hualan; Hu, Li-Yun; Wang, Z. S.; Chen, Z. Q.; Guo, L. P.

2010-12-01

Geometric phase of mixed state for three-level open system is defined by establishing in connecting density matrix with nonunit vector ray in a three-dimensional complex Hilbert space. Because the geometric phase depends only on the smooth curve on this space, it is formulated entirely in terms of geometric structures. Under the limiting of pure state, our approach is in agreement with the Berry phase, Pantcharatnam phase, and Aharonov and Anandan phase. We find that, furthermore, the Berry phase of mixed state correlated to population inversions of three-level open system.

A Fundamental Relationship Between Genotype Frequencies and Fitnesses

PubMed Central

Lachance, Joseph

2008-01-01

The set of possible postselection genotype frequencies in an infinite, randomly mating population is found. Geometric mean heterozygote frequency divided by geometric mean homozygote frequency equals two times the geometric mean heterozygote fitness divided by geometric mean homozygote fitness. The ratio of genotype frequencies provides a measure of genetic variation that is independent of allele frequencies. When this ratio does not equal two, either selection or population structure is present. Within-population HapMap data show population-specific patterns, while pooled data show an excess of homozygotes. PMID:18780726

Development of a 3D WebGIS System for Retrieving and Visualizing CityGML Data Based on their Geometric and Semantic Characteristics by Using Free and Open Source Technology

NASA Astrophysics Data System (ADS)

Pispidikis, I.; Dimopoulou, E.

2016-10-01

CityGML is considered as an optimal standard for representing 3D city models. However, international experience has shown that visualization of the latter is quite difficult to be implemented on the web, due to the large size of data and the complexity of CityGML. As a result, in the context of this paper, a 3D WebGIS application is developed in order to successfully retrieve and visualize CityGML data in accordance with their respective geometric and semantic characteristics. Furthermore, the available web technologies and the architecture of WebGIS systems are investigated, as provided by international experience, in order to be utilized in the most appropriate way for the purposes of this paper. Specifically, a PostgreSQL/ PostGIS Database is used, in compliance with the 3DCityDB schema. At Server tier, Apache HTTP Server and GeoServer are utilized, while a Server Side programming language PHP is used. At Client tier, which implemented the interface of the application, the following technologies were used: JQuery, AJAX, JavaScript, HTML5, WebGL and Ol3-Cesium. Finally, it is worth mentioning that the application's primary objectives are a user-friendly interface and a fully open source development.

On actions for (entangling) surfaces and DCFTs

NASA Astrophysics Data System (ADS)

Armas, Jay; Tarrío, Javier

2018-04-01

The dynamics of surfaces and interfaces describe many physical systems, including fluid membranes, entanglement entropy and the coupling of defects to quantum field theories. Based on the formulation of submanifold calculus developed by Carter, we introduce a new variational principle for (entangling) surfaces. This principle captures all diffeomorphism constraints on surface/interface actions and their associated spacetime stress tensor. The different couplings to the geometric tensors appearing in the surface action are interpreted in terms of response coefficients within elasticity theory. An example of a surface action with edges at the two-derivative level is studied, including both the parity-even and parity-odd sectors. Its conformally invariant counterpart restricts the type of conformal anomalies that can appear in two-dimensional submanifolds with boundaries. Analogously to hydrodynamics, it is shown that classification methods can be used to constrain the stress tensor of (entangling) surfaces at a given order in derivatives. This analysis reveals a purely geometric parity-odd contribution to the Young modulus of a thin elastic membrane. Extending this novel variational principle to BCFTs and DCFTs in curved spacetimes allows to obtain the Ward identities for diffeomorphism and Weyl transformations. In this context, we provide a formal derivation of the contact terms in the stress tensor and of the displacement operator for a broad class of actions.

Investigation on the effect of geometrical and geotechnical parameters on elongated offshore piles using fuzzy inference systems

NASA Astrophysics Data System (ADS)

Aminfar, Ali; Mojtahedi, Alireza; Ahmadi, Hamid; Aminfar, Mohammad Hossain

2017-06-01

Among numerous offshore structures used in oil extraction, jacket platforms are still the most favorable ones in shallow waters. In such structures, log piles are used to pin the substructure of the platform to the seabed. The pile's geometrical and geotechnical properties are considered as the main parameters in designing these structures. In this study, ANSYS was used as the FE modeling software to study the geometrical and geotechnical properties of the offshore piles and their effects on supporting jacket platforms. For this purpose, the FE analysis has been done to provide the preliminary data for the fuzzy-logic post-process. The resulting data were implemented to create Fuzzy Inference System (FIS) classifications. The resultant data of the sensitivity analysis suggested that the orientation degree is the main factor in the pile's geometrical behavior because piles which had the optimal operational degree of about 5° are more sustained. Finally, the results showed that the related fuzzified data supported the FE model and provided an insight for extended offshore pile designs.

Centrifugal fingering in a curved Hele-Shaw cell: A generalized Euler's elastica shape for the two-fluid interface

NASA Astrophysics Data System (ADS)

Miranda, Jose; Brandao, Rodolfo

2017-11-01

We study a family of generalized elastica-like equilibrium shapes that arise at the interface separating two fluids in a curved rotating Hele-Shaw cell. This family of stationary interface solutions consists of shapes that balance the competing capillary and centrifugal forces in such a curved flow environment. We investigate how the emerging interfacial patterns are impacted by changes in the geometric properties of the curved Hele-Shaw cell. A vortex-sheet formalism is used to calculate the two-fluid interface curvature, and a gallery of possible shapes is provided to highlight a number of peculiar morphological features. A linear perturbation theory is employed to show that the most prominent aspects of these complex stationary patterns can be fairly well reproduced by the interplay of just two interfacial modes. The connection of these dominant modes to the geometry of the curved cell, as well as to the fluid dynamic properties of the flow, is discussed. We thank CNPq (Brazilian Research Council) for financial support under Grant No. 304821/2015-2.

Beyond spatial correlation effect in micro-Raman light scattering: An example of zinc-blende GaN/GaAs hetero-interface

NASA Astrophysics Data System (ADS)

Ning, J. Q.; Zheng, C. C.; Zheng, L. X.; Xu, S. J.

2015-08-01

Spatially resolved Raman light scattering experiments were performed on a zinc-blende GaN/GaAs heterostructure with confocal micro-Raman scattering technique under the backscattering geometric configuration. By varying the illumination spot locations across the heterostructure interface, we found that the Raman light scattering spectral features change remarkably. The interface effect on the GaAs substrate manifested as a much broader lineshape of the transverse optical (TO) phonon mode. Two kinds of broadening mechanisms, namely, spatial correlation induced wave-vector relaxation effect and lattice-mismatch strain + compositional intermixing effect, have been identified. The former leads to the broadening of the TO mode at the low-energy side, whereas the latter accounts for the broadening at the high-energy side. The diffuse light scattering from the highly defective nucleation layer of GaN was found to produce a broad scattering background of the GaN TO mode. The methodology and conclusions of the present work could be applicable to Raman spectroscopic studies on other material interfaces.

Persistent ferromagnetism and topological phase transition at the interface of a superconductor and a topological insulator.

PubMed

Qin, Wei; Zhang, Zhenyu

2014-12-31

At the interface of an s-wave superconductor and a three-dimensional topological insulator, Majorana zero modes and Majorana helical states have been proposed to exist respectively around magnetic vortices and geometrical edges. Here we first show that randomly distributed magnetic impurities at such an interface will induce bound states that broaden into impurity bands inside (but near the edges of) the superconducting gap, which remains open unless the impurity concentration is too high. Next we find that an increase in the superconducting gap suppresses both the oscillation magnitude and the period of the Ruderman-Kittel-Kasuya-Yosida interaction between two magnetic impurities. Within a mean-field approximation, the ferromagnetic Curie temperature is found to be essentially independent of the superconducting gap, an intriguing phenomenon due to a compensation effect between the short-range ferromagnetic and long-range antiferromagnetic interactions. The existence of robust superconductivity and persistent ferromagnetism at the interface allows realization of a novel topological phase transition from a nonchiral to a chiral superconducting state at sufficiently low temperatures, providing a new platform for topological quantum computation.

Geometrical modelling of textile reinforcements

NASA Technical Reports Server (NTRS)

Pastore, Christopher M.; Birger, Alexander B.; Clyburn, Eugene

1995-01-01

The mechanical properties of textile composites are dictated by the arrangement of yarns contained with the material. Thus to develop a comprehensive understanding of the performance of these materials, it is necessary to develop a geometrical model of the fabric structure. This task is quite complex, as the fabric is made form highly flexible yarn systems which experience a certain degree of compressability. Furthermore there are tremendous forces acting on the fabric during densification typically resulting in yarn displacement and misorientation. The objective of this work is to develop a methodology for characterizing the geometry of yarns within a fabric structure including experimental techniques for evaluating these models. Furthermore, some applications of these geometric results to mechanical prediction models are demonstrated. Although more costly than its predecessors, the present analysis is based on the detailed architecture developed by one of the authors and his colleagues and accounts for many of the geometric complexities that other analyses ignore.

Comparative Geometrical Investigations of Hand-Held Scanning Systems

NASA Astrophysics Data System (ADS)

Kersten, T. P.; Przybilla, H.-J.; Lindstaedt, M.; Tschirschwitz, F.; Misgaiski-Hass, M.

2016-06-01

An increasing number of hand-held scanning systems by different manufacturers are becoming available on the market. However, their geometrical performance is little-known to many users. Therefore the Laboratory for Photogrammetry & Laser Scanning of the HafenCity University Hamburg has carried out geometrical accuracy tests with the following systems in co-operation with the Bochum University of Applied Sciences (Laboratory for Photogrammetry) as well as the Humboldt University in Berlin (Institute for Computer Science): DOTProduct DPI-7, Artec Spider, Mantis Vision F5 SR, Kinect v1 + v2, Structure Sensor and Google's Project Tango. In the framework of these comparative investigations geometrically stable reference bodies were used. The appropriate reference data were acquired by measurement with two structured light projection systems (AICON smartSCAN and GOM ATOS I 2M). The comprehensive test results of the different test scenarios are presented and critically discussed in this contribution.

A Galerkin formulation of the MIB method for three dimensional elliptic interface problems

PubMed Central

Xia, Kelin; Wei, Guo-Wei

2014-01-01

We develop a three dimensional (3D) Galerkin formulation of the matched interface and boundary (MIB) method for solving elliptic partial differential equations (PDEs) with discontinuous coefficients, i.e., the elliptic interface problem. The present approach builds up two sets of elements respectively on two extended subdomains which both include the interface. As a result, two sets of elements overlap each other near the interface. Fictitious solutions are defined on the overlapping part of the elements, so that the differentiation operations of the original PDEs can be discretized as if there was no interface. The extra coefficients of polynomial basis functions, which furnish the overlapping elements and solve the fictitious solutions, are determined by interface jump conditions. Consequently, the interface jump conditions are rigorously enforced on the interface. The present method utilizes Cartesian meshes to avoid the mesh generation in conventional finite element methods (FEMs). We implement the proposed MIB Galerkin method with three different elements, namely, rectangular prism element, five-tetrahedron element and six-tetrahedron element, which tile the Cartesian mesh without introducing any new node. The accuracy, stability and robustness of the proposed 3D MIB Galerkin are extensively validated over three types of elliptic interface problems. In the first type, interfaces are analytically defined by level set functions. These interfaces are relatively simple but admit geometric singularities. In the second type, interfaces are defined by protein surfaces, which are truly arbitrarily complex. The last type of interfaces originates from multiprotein complexes, such as molecular motors. Near second order accuracy has been confirmed for all of these problems. To our knowledge, it is the first time for an FEM to show a near second order convergence in solving the Poisson equation with realistic protein surfaces. Additionally, the present work offers the first known near second order accurate method for C1 continuous or H2 continuous solutions associated with a Lipschitz continuous interface in a 3D setting. PMID:25309038

Mechanical Characterization of Partially Crystallized Sphere Packings

NASA Astrophysics Data System (ADS)

Hanifpour, M.; Francois, N.; Vaez Allaei, S. M.; Senden, T.; Saadatfar, M.

2014-10-01

We study grain-scale mechanical and geometrical features of partially crystallized packings of frictional spheres, produced experimentally by a vibrational protocol. By combining x-ray computed tomography, 3D image analysis, and discrete element method simulations, we have access to the 3D structure of internal forces. We investigate how the network of mechanical contacts and intergranular forces change when the packing structure evolves from amorphous to near perfect crystalline arrangements. We compare the behavior of the geometrical neighbors (quasicontracts) of a grain to the evolution of the mechanical contacts. The mechanical coordination number Zm is a key parameter characterizing the crystallization onset. The high fluctuation level of Zm and of the force distribution in highly crystallized packings reveals that a geometrically ordered structure still possesses a highly random mechanical backbone similar to that of amorphous packings.

An Ap-Structure with Finslerian Flavor II:. Torsion, Curvature and Other Objects

NASA Astrophysics Data System (ADS)

Wanas, M. I.; Kamal, Mona M.

An absolute parallelism (AP-) space having Finslerian properties is called FAP-space. This FAP-structure is wider than both conventional AP and Finsler structures. In the present work, more geometric objects as curvature and torsion tensors are derived in the context of this structure. Also second order tensors, usually needed for physical applications, are derived and studied. Furthermore, the anti-curvature and the W-tensor are defined for the FAP-structure. Relations between Riemannian, AP, Finsler and FAP structures are given. These relations facilitate comparison between results of applications carried out in the framework of these structures. We hope that the use of the FAP-structure, in applications may throw some light on some of the problems facing geometric field theories.

Adsorption of benzyldimethylhexadecylammonium chloride at the hydrophobic silica-water interface studied by total internal reflection Raman spectroscopy: effects of silica surface properties and metal salt addition.

PubMed

Grenoble, Zlata; Baldelli, Steven

2013-08-29

The adsorption of the cationic surfactant benzyldimethylhexadecylammonium (BDMHA(+)) chloride was studied at an octadecyltrichlorosilane (OTS)-monolayer-modified silica-water interface by Raman spectroscopy in total internal reflection (TIR) geometry. The present study demonstrates the capabilities of this spectroscopic technique to evaluate thermodynamic and kinetic BDMHA(+)Cl(-) adsorption properties at the hydrophobic silica surface. The surface coverage of BDMHA(+) decreased by 50% at the hydrophobic OTS-silica surface relative to the surface coverage on bare silica; the dominating driving mechanisms for surfactant adsorption were identified as hydrophobic effects and head group charge screening by the electrolyte counterions. Addition of magnesium metal salt (MgCl2) to the aqueous solution (∼ neutral pH) lowered the surface coverage and moderately increased the Langmuir adsorption constants relative to those of the pure surfactant. These trends were previously observed at the hydrophilic, negatively charged silica surface but with a smaller change in the Gibbs free energy of adsorption at the hydrophobic silica surface. The hydrophobic OTS-silica surface properties resulted in shorter times for the surfactant to reach steady-state adsorption conditions compared to the slow adsorption kinetics previously seen with the surfactant at the hydrophilic surface. Adsorption isotherms, based on Raman signal intensities from spectral analysis, were developed according to the Langmuir adsorption model for the pure surfactant at the OTS-silica-water interface; the modified Langmuir model was applied to the surfactant adsorption in the presence of 5, 10, 50, and 100 mM magnesium chloride. Spectral analysis of the Raman scattering intensities and geometric considerations suggests a hemimicelle-type surface aggregate as the most likely surfactant structure at the OTS-silica surface. The different kinetics observed at the hydrophilic versus the hydrophobic silica surface further indicate that the surface charge and potential influence the surfactant diffusion and kinetic rates of adsorption at the silica-water interface.

Magnetic Reconnection at a Thin Current Sheet Separating Two Interlaced Flux Tubes at the Earth's Magnetopause

NASA Astrophysics Data System (ADS)

Kacem, I.; Jacquey, C.; Génot, V.; Lavraud, B.; Vernisse, Y.; Marchaudon, A.; Le Contel, O.; Breuillard, H.; Phan, T. D.; Hasegawa, H.; Oka, M.; Trattner, K. J.; Farrugia, C. J.; Paulson, K.; Eastwood, J. P.; Fuselier, S. A.; Turner, D.; Eriksson, S.; Wilder, F.; Russell, C. T.; Øieroset, M.; Burch, J.; Graham, D. B.; Sauvaud, J.-A.; Avanov, L.; Chandler, M.; Coffey, V.; Dorelli, J.; Gershman, D. J.; Giles, B. L.; Moore, T. E.; Saito, Y.; Chen, L.-J.; Penou, E.

2018-03-01

The occurrence of spatially and temporally variable reconnection at the Earth's magnetopause leads to the complex interaction of magnetic fields from the magnetosphere and magnetosheath. Flux transfer events (FTEs) constitute one such type of interaction. Their main characteristics are (1) an enhanced core magnetic field magnitude and (2) a bipolar magnetic field signature in the component normal to the magnetopause, reminiscent of a large-scale helicoidal flux tube magnetic configuration. However, other geometrical configurations which do not fit this classical picture have also been observed. Using high-resolution measurements from the Magnetospheric Multiscale mission, we investigate an event in the vicinity of the Earth's magnetopause on 7 November 2015. Despite signatures that, at first glance, appear consistent with a classic FTE, based on detailed geometrical and dynamical analyses as well as on topological signatures revealed by suprathermal electron properties, we demonstrate that this event is not consistent with a single, homogenous helicoidal structure. Our analysis rather suggests that it consists of the interaction of two separate sets of magnetic field lines with different connectivities. This complex three-dimensional interaction constructively conspires to produce signatures partially consistent with that of an FTE. We also show that, at the interface between the two sets of field lines, where the observed magnetic pileup occurs, a thin and strong current sheet forms with a large ion jet, which may be consistent with magnetic flux dissipation through magnetic reconnection in the interaction region.

Electrical and fluid transport in consolidated sphere packs

NASA Astrophysics Data System (ADS)

Zhan, Xin; Schwartz, Lawrence M.; Toksöz, M. Nafi

2015-05-01

We calculate geometrical and transport properties (electrical conductivity, permeability, specific surface area, and surface conductivity) of a family of model granular porous media from an image based representation of its microstructure. The models are based on the packing described by Finney and cover a wide range of porosities. Finite difference methods are applied to solve for electrical conductivity and hydraulic permeability. Two image processing methods are used to identify the pore-grain interface and to test correlations linking permeability to electrical conductivity. A three phase conductivity model is developed to compute surface conductivity associated with the grain-pore interface. Our results compare well against empirical models over the entire porosity range studied. We conclude by examining the influence of image resolution on our calculations.

Workshop rationale

NASA Technical Reports Server (NTRS)

Billingsley, F. C.

1982-01-01

The problems involved in processing remotely sensed data are defined within the contex of the total information system structure. The correlation of various data sets through georeferencing and cataloging is emphasized along with geometric rectification. The sources and types of possible geometric errors are outlined.

Geometric Structure of 3D Spinal Curves: Plane Regions and Connecting Zones

PubMed Central

Berthonnaud, E.; Hilmi, R.; Dimnet, J.

2012-01-01

This paper presents a new study of the geometric structure of 3D spinal curves. The spine is considered as an heterogeneous beam, compound of vertebrae and intervertebral discs. The spine is modeled as a deformable wire along which vertebrae are beads rotating about the wire. 3D spinal curves are compound of plane regions connected together by zones of transition. The 3D spinal curve is uniquely flexed along the plane regions. The angular offsets between adjacent regions are concentrated at level of the middle zones of transition, so illustrating the heterogeneity of the spinal geometric structure. The plane regions along the 3D spinal curve must satisfy two criteria: (i) a criterion of minimum distance between the curve and the regional plane and (ii) a criterion controlling that the curve is continuously plane at the level of the region. The geometric structure of each 3D spinal curve is characterized by the sizes and orientations of regional planes, by the parameters representing flexed regions and by the sizes and functions of zones of transition. Spinal curves of asymptomatic subjects show three plane regions corresponding to spinal curvatures: lumbar, thoracic and cervical curvatures. In some scoliotic spines, four plane regions may be detected. PMID:25031873

Competition between surface chemisorption and cage formation in Fe12O12 clusters

NASA Astrophysics Data System (ADS)

Gutsev, G. L.; Weatherford, C. A.; Jena, P.; Johnson, E.; Ramachandran, B. R.

2013-01-01

The electronic and geometrical structures of the clusters composed of 12 iron and 12 oxygen atoms are obtained using all-electron density functional theory. It is found that the states with geometrical structures corresponding to oxygen chemisorbed on the ground-state Fe12 cluster surface (Fe12O12) are close in total energy to the states whose geometrical configurations are hollow cages (FeO)12. The lowest total energy state is the ferrimagnetic triplet state of Fe12O12. A ferrimagnetic nonet state of (FeO)12 is only marginally higher in total energy. The clusters are rich in nearly degenerate isomers. Oxygen adsorption dramatically quenches the spin of Fe12 clusters.

A density functional study of the effect of hydrogen on electronic properties and band discontinuity at anatase TiO2/diamond interface

NASA Astrophysics Data System (ADS)

Wu, Kongping; Liao, Meiyong; Sang, Liwen; Liu, Jiangwei; Imura, Masataka; Ye, Haitao; Koide, Yasuo

2018-04-01

Tailoring the electronic states of the dielectric oxide/diamond interface is critical to the development of next generation semiconductor devices like high-power high-frequency field-effect transistors. In this work, we investigate the electronic states of the TiO2/diamond 2 × 1-(100) interface by using first principles total energy calculations. Based on the calculation of the chemical potentials for the TiO2/diamond interface, it is observed that the hetero-interfaces with the C-OTi configuration or with two O vacancies are the most energetically favorable structures under the O-rich condition and under Ti-rich condition, respectively. The band structure and density of states of both TiO2/diamond and TiO2/H-diamond hetero-structures are calculated. It is revealed that there are considerable interface states at the interface of the anatase TiO2/diamond hetero-structure. By introducing H on the diamond surface, the interface states are significantly suppressed. A type-II alignment band structure is disclosed at the interface of the TiO2/diamond hetero-structure. The valence band offset increases from 0.6 to 1.7 eV when H is introduced at the TiO2/diamond interface.

Weak conservation of structural features in the interfaces of homologous transient protein–protein complexes

PubMed Central

Sudha, Govindarajan; Singh, Prashant; Swapna, Lakshmipuram S; Srinivasan, Narayanaswamy

2015-01-01

Residue types at the interface of protein–protein complexes (PPCs) are known to be reasonably well conserved. However, we show, using a dataset of known 3-D structures of homologous transient PPCs, that the 3-D location of interfacial residues and their interaction patterns are only moderately and poorly conserved, respectively. Another surprising observation is that a residue at the interface that is conserved is not necessarily in the interface in the homolog. Such differences in homologous complexes are manifested by substitution of the residues that are spatially proximal to the conserved residue and structural differences at the interfaces as well as differences in spatial orientations of the interacting proteins. Conservation of interface location and the interaction pattern at the core of the interfaces is higher than at the periphery of the interface patch. Extents of variability of various structural features reported here for homologous transient PPCs are higher than the variation in homologous permanent homomers. Our findings suggest that straightforward extrapolation of interfacial nature and inter-residue interaction patterns from template to target could lead to serious errors in the modeled complex structure. Understanding the evolution of interfaces provides insights to improve comparative modeling of PPC structures. PMID:26311309

PURY: a database of geometric restraints of hetero compounds for refinement in complexes with macromolecular structures.

PubMed

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/.

Structural-Geometric Functionalization of the Additively Manufactured Prototype of Biomimetic Multispiked Connecting Ti-Alloy Scaffold for Entirely Noncemented Resurfacing Arthroplasty Endoprostheses

PubMed Central

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. PMID:28785159

DPubChem: a web tool for QSAR modeling and high-throughput virtual screening.

PubMed

Soufan, Othman; Ba-Alawi, Wail; Magana-Mora, Arturo; Essack, Magbubah; Bajic, Vladimir B

2018-06-14

High-throughput screening (HTS) performs the experimental testing of a large number of chemical compounds aiming to identify those active in the considered assay. Alternatively, faster and cheaper methods of large-scale virtual screening are performed computationally through quantitative structure-activity relationship (QSAR) models. However, the vast amount of available HTS heterogeneous data and the imbalanced ratio of active to inactive compounds in an assay make this a challenging problem. Although different QSAR models have been proposed, they have certain limitations, e.g., high false positive rates, complicated user interface, and limited utilization options. Therefore, we developed DPubChem, a novel web tool for deriving QSAR models that implement the state-of-the-art machine-learning techniques to enhance the precision of the models and enable efficient analyses of experiments from PubChem BioAssay database. DPubChem also has a simple interface that provides various options to users. DPubChem predicted active compounds for 300 datasets with an average geometric mean and F 1 score of 76.68% and 76.53%, respectively. Furthermore, DPubChem builds interaction networks that highlight novel predicted links between chemical compounds and biological assays. Using such a network, DPubChem successfully suggested a novel drug for the Niemann-Pick type C disease. DPubChem is freely available at www.cbrc.kaust.edu.sa/dpubchem .

Number series of atoms, interatomic bonds and interface bonds defining zinc-blende nanocrystals as function of size, shape and surface orientation: Analytic tools to interpret solid state spectroscopy data

DOE Office of Scientific and Technical Information (OSTI.GOV)

König, Dirk, E-mail: dirk.koenig@unsw.edu.au

2016-08-15

Semiconductor nanocrystals (NCs) experience stress and charge transfer by embedding materials or ligands and impurity atoms. In return, the environment of NCs experiences a NC stress response which may lead to matrix deformation and propagated strain. Up to now, there is no universal gauge to evaluate the stress impact on NCs and their response as a function of NC size d{sub NC}. I deduce geometrical number series as analytical tools to obtain the number of NC atoms N{sub NC}(d{sub NC}[i]), bonds between NC atoms N{sub bnd}(d{sub NC}[i]) and interface bonds N{sub IF}(d{sub NC}[i]) for seven high symmetry zinc-blende (zb) NCsmore » with low-index faceting: {001} cubes, {111} octahedra, {110} dodecahedra, {001}-{111} pyramids, {111} tetrahedra, {111}-{001} quatrodecahedra and {001}-{111} quadrodecahedra. The fundamental insights into NC structures revealed here allow for major advancements in data interpretation and understanding of zb- and diamond-lattice based nanomaterials. The analytical number series can serve as a standard procedure for stress evaluation in solid state spectroscopy due to their deterministic nature, easy use and general applicability over a wide range of spectroscopy methods as well as NC sizes, forms and materials.« less

Dynamic investigation of a locomotive with effect of gear transmissions under tractive conditions

NASA Astrophysics Data System (ADS)

Chen, Zaigang; Zhai, Wanming; Wang, Kaiyun

2017-11-01

Locomotive is used to drag trailers to move or supply the braking forces to slow the running speed of a train. The electromagnetic torque of the motor is always transmitted by the gear transmission system to the wheelset for generation of the tractive or braking forces at the wheel-rail contact interface. Consequently, gear transmission system is significant for power delivery of a locomotive. This paper develops a comprehensive locomotive-track vertical-longitudinal coupled dynamics model with dynamic effect of gear transmissions. This dynamics model enables considering the coupling interactions between the gear transmission motion, the vertical and the longitudinal motions of the vehicle, and the vertical vibration of the track structure. In this study, some complicated dynamic excitations, such as the gear time-varying mesh stiffness, nonlinear gear tooth backlash, the nonlinear wheel-rail normal contact force and creep force, and the rail vertical geometrical irregularity, are considered. Then, the dynamic responses of the locomotive under the tractive conditions are demonstrated by numerical simulations based on the established dynamics model and by experimental test. The developed dynamics model is validated by the good agreement between the experimental and the theoretical results. The calculated results reveal that the gear transmission system has strong dynamic interactions with the wheel-rail contact interface including both the vertical and the longitudinal motions, and it has negligible effect on the vibrations of the bogie frame and carbody.

Effect of Length, Diameter, Chirality, Deformation, and Strain on Contact Thermal Conductance between Single Wall Carbon Nanotubes

NASA Astrophysics Data System (ADS)

Varshney, Vikas; Lee, Jonghoon; Brown, Joshua S.; Farmer, Barry L.; Voevodin, Andrey A.; Roy, Ajit K.

2018-04-01

Thermal energy transfer across physically interacting single-wall carbon nanotube (SWCNT) interconnects has been investigated using non-equilibrium molecular dynamics simulations. The role of various geometrical and structural (length, diameter, chirality) as well as external (deformation and strain) carbon nanotube (CNT) parameters has been explored to estimate total as well as area-normalized thermal conductance across cross-contact interconnects. It is shown that the CNT aspect ratio and degree of lateral as well as tensile deformation play a significant role in determining the extent of thermal energy exchange across CNT contacts, while CNT chirality has a negligible influence on thermal transport. Depending on the CNT diameter, aspect ratio, and degree of deformation at the contact interface, the thermal conductance values can vary significantly –by more than an order of magnitude for total conductance and a factor of 3 to 4 for area-normalized conductance. The observed trends are discussed from the perspective of modulation in number of low frequency out-of-plane (transverse, flexural, and radial) phonons that transmit thermal energy across the contact and govern the conductance across the interface. The established general dependencies for phonon governed thermal transport at CNT contacts are anticipated to help design and performance prediction of CNT-based flexible nanoelectronic devices, where CNT-CNT contact deformation and strain are routinely encountered during device operations.

Computer Code for Nanostructure Simulation

NASA Technical Reports Server (NTRS)

Filikhin, Igor; Vlahovic, Branislav

2009-01-01

Due to their small size, nanostructures can have stress and thermal gradients that are larger than any macroscopic analogue. These gradients can lead to specific regions that are susceptible to failure via processes such as plastic deformation by dislocation emission, chemical debonding, and interfacial alloying. A program has been developed that rigorously simulates and predicts optoelectronic properties of nanostructures of virtually any geometrical complexity and material composition. It can be used in simulations of energy level structure, wave functions, density of states of spatially configured phonon-coupled electrons, excitons in quantum dots, quantum rings, quantum ring complexes, and more. The code can be used to calculate stress distributions and thermal transport properties for a variety of nanostructures and interfaces, transport and scattering at nanoscale interfaces and surfaces under various stress states, and alloy compositional gradients. The code allows users to perform modeling of charge transport processes through quantum-dot (QD) arrays as functions of inter-dot distance, array order versus disorder, QD orientation, shape, size, and chemical composition for applications in photovoltaics and physical properties of QD-based biochemical sensors. The code can be used to study the hot exciton formation/relation dynamics in arrays of QDs of different shapes and sizes at different temperatures. It also can be used to understand the relation among the deposition parameters and inherent stresses, strain deformation, heat flow, and failure of nanostructures.

Spin current and spin transfer torque in ferromagnet/superconductor spin valves

NASA Astrophysics Data System (ADS)

Moen, Evan; Valls, Oriol T.

2018-05-01

Using fully self-consistent methods, we study spin transport in fabricable spin valve systems consisting of two magnetic layers, a superconducting layer, and a spacer normal layer between the ferromagnets. Our methods ensure that the proper relations between spin current gradients and spin transfer torques are satisfied. We present results as a function of geometrical parameters, interfacial barrier values, misalignment angle between the ferromagnets, and bias voltage. Our main results are for the spin current and spin accumulation as functions of position within the spin valve structure. We see precession of the spin current about the exchange fields within the ferromagnets, and penetration of the spin current into the superconductor for biases greater than the critical bias, defined in the text. The spin accumulation exhibits oscillating behavior in the normal metal, with a strong dependence on the physical parameters both as to the structure and formation of the peaks. We also study the bias dependence of the spatially averaged spin transfer torque and spin accumulation. We examine the critical-bias effect of these quantities, and their dependence on the physical parameters. Our results are predictive of the outcome of future experiments, as they take into account imperfect interfaces and a realistic geometry.

Modifying the anti-wetting property of butterfly wings and water strider legs by atomic layer deposition coating: surface materials versus geometry.

PubMed

Ding, Yong; Xu, Sheng; Zhang, Yue; Wang, Aurelia C; Wang, Melissa H; Xiu, Yonghao; Wong, Ching Ping; Wang, Zhong Lin

2008-09-03

Although butterfly wings and water strider legs have an anti-wetting property, their working conditions are quite different. Water striders, for example, live in a wet environment and their legs need to support their weight and bear the high pressure during motion. In this work, we have focused on the importance of the surface geometrical structures in determining their performance. We have applied an atomic layer deposition technique to coat the surfaces of both butterfly wings and water strider legs with a uniform 30 nm thick hydrophilic Al(2)O(3) film. By keeping the surface material the same, we have studied the effect of different surface roughness/structure on their hydrophobic property. After the surface coating, the butterfly wings changed to become hydrophilic, while the water strider legs still remained super-hydrophobic. We suggest that the super-hydrophobic property of the water strider is due to the special shape of the long inclining spindly cone-shaped setae at the surface. The roughness in the surface can enhance the natural tendency to be hydrophobic or hydrophilic, while the roughness in the normal direction of the surface is favorable for forming a composite interface.

UNIPIC code for simulations of high power microwave devices

NASA Astrophysics Data System (ADS)

Wang, Jianguo; Zhang, Dianhui; Liu, Chunliang; Li, Yongdong; Wang, Yue; Wang, Hongguang; Qiao, Hailiang; Li, Xiaoze

2009-03-01

In this paper, UNIPIC code, a new member in the family of fully electromagnetic particle-in-cell (PIC) codes for simulations of high power microwave (HPM) generation, is introduced. In the UNIPIC code, the electromagnetic fields are updated using the second-order, finite-difference time-domain (FDTD) method, and the particles are moved using the relativistic Newton-Lorentz force equation. The convolutional perfectly matched layer method is used to truncate the open boundaries of HPM devices. To model curved surfaces and avoid the time step reduction in the conformal-path FDTD method, CP weakly conditional-stable FDTD (WCS FDTD) method which combines the WCS FDTD and CP-FDTD methods, is implemented. UNIPIC is two-and-a-half dimensional, is written in the object-oriented C++ language, and can be run on a variety of platforms including WINDOWS, LINUX, and UNIX. Users can use the graphical user's interface to create the geometric structures of the simulated HPM devices, or input the old structures created before. Numerical experiments on some typical HPM devices by using the UNIPIC code are given. The results are compared to those obtained from some well-known PIC codes, which agree well with each other.

High-resolution imaging of silicene on an Ag(111) surface by atomic force microscopy

NASA Astrophysics Data System (ADS)

Onoda, Jo; Yabuoshi, Keisuke; Miyazaki, Hiroki; Sugimoto, Yoshiaki

2017-12-01

Silicene, a two-dimensional (2D) honeycomb arrangement of Si atoms, is expected to have better electronic properties than graphene and has been mostly synthesized on Ag surfaces. Although scanning tunneling microscopy (STM) has been used for visualizing its atomic structure in real space, the interpretation of STM contrast is not straightforward and only the topmost Si atoms were observed on the (4 ×4 ) silicene/Ag(111) surface. Here, we demonstrate that high-resolution atomic force microscopy (AFM) can resolve all constituent Si atoms in the buckled honeycomb arrangement of the (4 ×4 ) silicene. Site-specific force spectroscopy attributes the origin of the high-resolution AFM images to chemical bonds between the AFM probe apex and the individual Si atoms on the (4 ×4 ) silicene. A detailed analysis of the geometric parameters suggests that the pulling up of lower-buckled Si atoms by the AFM tip could be a key for high-resolution AFM, implying a weakening of the Si-Ag interactions at the interface. We expect that high-resolution AFM will also unveil atomic structures of edges and defects of silicene, or other emerging 2D materials.

How interfaces affect hydrophobically driven polymer folding.

PubMed

Jamadagni, Sumanth N; Godawat, Rahul; Dordick, Jonathan S; Garde, Shekhar

2009-04-02

Studies of folding-unfolding of hydrophobic polymers in water provide an excellent starting point to probe manybody hydrophobic interactions in the context of realistic self-assembly processes. Such studies in bulk water have highlighted the similarities between thermodynamics of polymer collapse and of protein folding, and emphasized the role of hydration-water structure, density, and fluctuations-in the folding kinetics. Hydrophobic polymers are interfacially active-that is, they prefer locations at aqueous interfaces relative to bulk water-consistent with their low solubility. How does the presence of a hydrophobic solid surface or an essentially hydrophobic vapor-water interface affect the structural, thermodynamic, and kinetic aspects of polymer folding? Using extensive molecular dynamics simulations, we show that the large hydrophobic driving force for polymer collapse in bulk water is reduced at a solid alkane-water interface and further reduced at a vapor-water interface. As a result, at the solid-water interface, folded structures are marginally stable, whereas the vapor-liquid interface unfolds polymers completely. Structural sampling is also significantly affected by the interface. For example, at the solid-water interface, polymer conformations are quasi-2- dimensional, with folded states being pancake-like structures. At the vapor-water interface, the hydrophobic polymer is significantly excluded from the water phase and freely samples a broad range of compact to extended structures. Interestingly, although the driving force for folding is considerably lower, kinetics of folding are faster at both interfaces, highlighting the role of enhanced water fluctuations and dynamics at a hydrophobic interface.

Efficient level set methods for constructing wavefronts in three spatial dimensions

NASA Astrophysics Data System (ADS)

Cheng, Li-Tien

2007-10-01

Wavefront construction in geometrical optics has long faced the twin difficulties of dealing with multi-valued forms and resolution of wavefront surfaces. A recent change in viewpoint, however, has demonstrated that working in phase space on bicharacteristic strips using eulerian methods can bypass both difficulties. The level set method for interface dynamics makes a suitable choice for the eulerian method. Unfortunately, in three-dimensional space, the setting of interest for most practical applications, the advantages of this method are largely offset by a new problem: the high dimension of phase space. In this work, we present new types of level set algorithms that remove this obstacle and demonstrate their abilities to accurately construct wavefronts under high resolution. These results propel the level set method forward significantly as a competitive approach in geometrical optics under realistic conditions.

Motion of Discrete Interfaces Through Mushy Layers

NASA Astrophysics Data System (ADS)

Braides, Andrea; Solci, Margherita

2016-08-01

We study the geometric motion of sets in the plane derived from the homogenization of discrete ferromagnetic energies with weak inclusions. We show that the discrete sets are composed by a `bulky' part and an external `mushy region' composed only of weak inclusions. The relevant motion is that of the bulky part, which asymptotically obeys to a motion by crystalline mean curvature with a forcing term, due to the energetic contribution of the mushy layers, and pinning effects, due to discreteness. From an analytical standpoint, it is interesting to note that the presence of the mushy layers implies only a weak and not strong convergence of the discrete motions, so that the convergence of the energies does not commute with the evolution. From a mechanical standpoint it is interesting to note the geometrical similarity of some phenomena in the cooling of binary melts.

Unraveling the Tangles of Language Evolution

NASA Astrophysics Data System (ADS)

Petroni, F.; Serva, M.; Volchenkov, D.

2012-07-01

The relationships between languages molded by extremely complex social, cultural and political factors are assessed by an automated method, in which the distance between languages is estimated by the average normalized Levenshtein distance between words from the list of 200 meanings maximally resistant to change. A sequential process of language classification described by random walks on the matrix of lexical distances allows to represent complex relationships between languages geometrically, in terms of distances and angles. We have tested the method on a sample of 50 Indo-European and 50 Austronesian languages. The geometric representations of language taxonomy allows for making accurate interfaces on the most significant events of human history by tracing changes in language families through time. The Anatolian and Kurgan hypothesis of the Indo-European origin and the "express train" model of the Polynesian origin are thoroughly discussed.

Lattice Boltzmann simulations of multiple-droplet interaction dynamics.

PubMed

Zhou, Wenchao; Loney, Drew; Fedorov, Andrei G; Degertekin, F Levent; Rosen, David W

2014-03-01

A lattice Boltzmann (LB) formulation, which is consistent with the phase-field model for two-phase incompressible fluid, is proposed to model the interface dynamics of droplet impingement. The interparticle force is derived by comparing the macroscopic transport equations recovered from LB equations with the governing equations of the continuous phase-field model. The inconsistency between the existing LB implementations and the phase-field model in calculating the relaxation time at the phase interface is identified and an approximation is proposed to ensure the consistency with the phase-field model. It is also shown that the commonly used equilibrium velocity boundary for the binary fluid LB scheme does not conserve momentum at the wall boundary and a modified scheme is developed to ensure the momentum conservation at the boundary. In addition, a geometric formulation of the wetting boundary condition is proposed to replace the popular surface energy formulation and results show that the geometric approach enforces the prescribed contact angle better than the surface energy formulation in both static and dynamic wetting. The proposed LB formulation is applied to simulating droplet impingement dynamics in three dimensions and results are compared to those obtained with the continuous phase-field model, the LB simulations reported in the literature, and experimental data from the literature. The results show that the proposed LB simulation approach yields not only a significant speed improvement over the phase-field model in simulating droplet impingement dynamics on a submillimeter length scale, but also better accuracy than both the phase-field model and the previously reported LB techniques when compared to experimental data. Upon validation, the proposed LB modeling methodology is applied to the study of multiple-droplet impingement and interactions in three dimensions, which demonstrates its powerful capability of simulating extremely complex interface phenomena.

Asymptotic analysis of hierarchical martensitic microstructure

NASA Astrophysics Data System (ADS)

Cesana, Pierluigi; Porta, Marcel; Lookman, Turab

2014-12-01

We consider a hierarchical nested microstructure, which also contains a point of singularity (disclination) at the origin, observed in lead orthovanadate. We show how to exactly compute the energy cost and associated displacement field within linearized elasticity by enforcing geometric compatibility of strains across interfaces of the three-phase mixture of distortions (variants) in the microstructure. We prove that the mechanical deformation is purely elastic and discuss the behavior of the system close to the origin.

Fatigue Magnification Factors of Arc-Soft-Toe Bracket Joints

NASA Astrophysics Data System (ADS)

Fu, Qiang; Li, Huajun; Wang, Hongqing; Wang, Shuqing; Li, Dejiang; Li, Qun; Fang, Hui

2018-06-01

Arc-soft-toe bracket (ASTB), as a joint structure in the marine structure, is the hot spot with significant stress concentration, therefore, fatigue behavior of ASTBs is an important point of concern in their design. Since macroscopic geometric factors obviously influence the stress flaws in joints, the shapes and sizes of ASTBs should represent the stress distribution around cracks in the hot spots. In this paper, we introduce a geometric magnification factor for reflecting the macroscopic geometric effects of ASTB crack features and construct a 3D finite element model to simulate the distribution of stress intensity factor (SIF) at the crack endings. Sensitivity analyses with respect to the geometric ratio H t / L b , R/ L b , L t / L b are performed, and the relations between the geometric factor and these parameters are presented. A set of parametric equations with respect to the geometric magnification factor is obtained using a curve fitting technique. A nonlinear relationship exists between the SIF and the ratio of ASTB arm to toe length. When the ratio of ASTB arm to toe length reaches a marginal value, the SIF of crack at the ASTB toe is not influenced by ASTB geometric parameters. In addition, the arc shape of the ASTB slope edge can transform the stress flowing path, which significantly affects the SIF at the ASTB toe. A proper method to reduce stress concentration is setting a slope edge arc size equal to the ASTB arm length.

Dynamic analysis of geometrically non-linear three-dimensional beams under moving mass

NASA Astrophysics Data System (ADS)

Zupan, E.; Zupan, D.

2018-01-01

In this paper, we present a coupled dynamic analysis of a moving particle on a deformable three-dimensional frame. The presented numerical model is capable of considering arbitrary curved and twisted initial geometry of the beam and takes into account geometric non-linearity of the structure. Coupled with dynamic equations of the structure, the equations of moving particle are solved. The moving particle represents the dynamic load and varies the mass distribution of the structure and at the same time its path is adapting due to deformability of the structure. A coupled geometrically non-linear behaviour of beam and particle is studied. The equation of motion of the particle is added to the system of the beam dynamic equations and an additional unknown representing the coordinate of the curvilinear path of the particle is introduced. The specially designed finite-element formulation of the three-dimensional beam based on the weak form of consistency conditions is employed where only the boundary conditions are affected by the contact forces.

Structural and mechanical features of the order-disorder transition in experimental hard-sphere packings

NASA Astrophysics Data System (ADS)

Hanifpour, M.; Francois, N.; Robins, V.; Kingston, A.; Vaez Allaei, S. M.; Saadatfar, M.

2015-06-01

Here we present an experimental and numerical investigation on the grain-scale geometrical and mechanical properties of partially crystallized structures made of macroscopic frictional grains. Crystallization is inevitable in arrangements of monosized hard spheres with packing densities exceeding Bernal's limiting density ϕBernal≈0.64 . We study packings of monosized hard spheres whose density spans over a wide range (0.59 <ϕ <0.72 ) . These experiments harness x-ray computed tomography, three-dimensional image analysis, and numerical simulations to access precisely the geometry and the 3D structure of internal forces within the sphere packings. We show that clear geometrical transitions coincide with modifications of the mechanical backbone of the packing both at the grain and global scale. Notably, two transitions are identified at ϕBernal≈0.64 and ϕc≈0.68 . These results provide insights on how geometrical and mechanical features at the grain scale conspire to yield partially crystallized structures that are mechanically stable.

Scale separation for multi-scale modeling of free-surface and two-phase flows with the conservative sharp interface method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Han, L.H., E-mail: Luhui.Han@tum.de; Hu, X.Y., E-mail: Xiangyu.Hu@tum.de; Adams, N.A., E-mail: Nikolaus.Adams@tum.de

In this paper we present a scale separation approach for multi-scale modeling of free-surface and two-phase flows with complex interface evolution. By performing a stimulus-response operation on the level-set function representing the interface, separation of resolvable and non-resolvable interface scales is achieved efficiently. Uniform positive and negative shifts of the level-set function are used to determine non-resolvable interface structures. Non-resolved interface structures are separated from the resolved ones and can be treated by a mixing model or a Lagrangian-particle model in order to preserve mass. Resolved interface structures are treated by the conservative sharp-interface model. Since the proposed scale separationmore » approach does not rely on topological information, unlike in previous work, it can be implemented in a straightforward fashion into a given level set based interface model. A number of two- and three-dimensional numerical tests demonstrate that the proposed method is able to cope with complex interface variations accurately and significantly increases robustness against underresolved interface structures.« less

Photocrystallographic structure determination of a new geometric isomer of [Ru(NH3)4(H2O)(eta1-OSO)][MeC6H4SO3]2.

PubMed

Bowes, Katharine F; Cole, Jacqueline M; Husheer, Shamus L G; Raithby, Paul R; Savarese, Teresa L; Sparkes, Hazel A; Teat, Simon J; Warren, John E

2006-06-21

The structure of a new metastable geometric isomer of [Ru(NH3)4(H2O)(SO2)][MeC6H4SO3]2 in which the SO2 group is coordinated through a single oxygen in an eta1-OSO bonding mode has been determined at 13 K; the new isomer was obtained as a 36% component of the structure within a single crystal upon irradiation using a tungsten lamp.

Voroprot: an interactive tool for the analysis and visualization of complex geometric features of protein structure.

PubMed

Olechnovic, Kliment; Margelevicius, Mindaugas; Venclovas, Ceslovas

2011-03-01

We present Voroprot, an interactive cross-platform software tool that provides a unique set of capabilities for exploring geometric features of protein structure. Voroprot allows the construction and visualization of the Apollonius diagram (also known as the additively weighted Voronoi diagram), the Apollonius graph, protein alpha shapes, interatomic contact surfaces, solvent accessible surfaces, pockets and cavities inside protein structure. Voroprot is available for Windows, Linux and Mac OS X operating systems and can be downloaded from http://www.ibt.lt/bioinformatics/voroprot/.

Relaxation, Structure and Properties of Semi-coherent Interfaces

DOE PAGES

Shao, Shuai; Wang, Jian

2015-11-05

Materials containing high density of interfaces are promising candidates for future energy technologies, because interfaces acting as sources, sinks, and barriers for defects can improve mechanical and irradiation properties of materials. Semi-coherent interface widely occurring in various materials is composed of a network of misfit dislocations and coherent regions separated by misfit dislocations. Lastly, in this article, we review relaxation mechanisms, structure and properties of (111) semi-coherent interfaces in face centered cubic structures.

Template-free synthesis of multifunctional carbonaceous microcone forests

NASA Astrophysics Data System (ADS)

Wang, Qiang; Yang, Lei; Dai, Bing; Bai, Jie; Yang, Zhenhuai; Guo, Shuai; He, Yurong; Han, Jiecai; Zhu, Jiaqi

2018-01-01

Forests of vertically aligned carbonaceous microcones are fabricated directly on a nickel mesh by microwave-plasma-assisted chemical vapor deposition. The microstructure is formed through a simple one-step process involving self-assembly. The fabricated composite exhibits superhydrophobicity and superoleophilicity as well as low density, owing to which it floats on water and can be used for the in-situ separation of oil from water at the oil/water interface. Furthermore, the composite exhibits pH responsivity, and its water permeability can be varied simply by altering the pH of the aqueous solution. In addition, the composite is suitable for use as an electrode material for supercapacitors owing to its large geometric surface area, porous structure, and superior electrical properties, which allow for fast ion and electron transportation. Thus, this composite consisting of forests of vertically aligned carbonaceous microcones on a nickel mesh is expected to find use in a wide range of fields and applications, including in environmental cleanup, flow switches, and energy storage devices.

Edge Delamination of Monolayer Transition Metal Dichalcogenides.

PubMed

Ly, Thuc Hue; Yun, Seok Joon; Thi, Quoc Huy; Zhao, Jiong

2017-07-25

Delamination of thin films from the supportive substrates is a critical issue within the thin film industry. The emergent two-dimensional, atomic layered materials, including transition metal dichalcogenides, are highly flexible; thus buckles and wrinkles can be easily generated and play vital roles in the corresponding physical properties. Here we introduce one kind of patterned buckling behavior caused by the delamination from a substrate initiated at the edges of the chemical vapor deposition synthesized monolayer transition metal dichalcogenides, led by thermal expansion mismatch. The atomic force microscopy and optical characterizations clearly showed the puckered structures associated with the strain, whereas the transmission electron microscopy revealed the special sawtooth-shaped edges, which break the geometrical symmetry for the buckling behavior of hexagonal samples. The condition of the edge delamination is in accordance with the fracture behavior of thin film interfaces. This edge delamination and buckling process is universal for most ultrathin two-dimensional materials, which requires more attention in various future applications.

A DFFD simulation method combined with the spectral element method for solid-fluid-interaction problems

NASA Astrophysics Data System (ADS)

Chen, Li-Chieh; Huang, Mei-Jiau

2017-02-01

A 2D simulation method for a rigid body moving in an incompressible viscous fluid is proposed. It combines one of the immersed-boundary methods, the DFFD (direct forcing fictitious domain) method with the spectral element method; the former is employed for efficiently capturing the two-way FSI (fluid-structure interaction) and the geometric flexibility of the latter is utilized for any possibly co-existing stationary and complicated solid or flow boundary. A pseudo body force is imposed within the solid domain to enforce the rigid body motion and a Lagrangian mesh composed of triangular elements is employed for tracing the rigid body. In particular, a so called sub-cell scheme is proposed to smooth the discontinuity at the fluid-solid interface and to execute integrations involving Eulerian variables over the moving-solid domain. The accuracy of the proposed method is verified through an observed agreement of the simulation results of some typical flows with analytical solutions or existing literatures.

Spatiotemporally Controlled Microchannels of Periodontal Mimic Scaffolds

PubMed Central

Park, C.H.; Kim, K.H.; Rios, H.F.; Lee, Y.M.; Giannobile, W.V.; Seol, Y.J.

2014-01-01

Physiologic bioengineering of the oral, dental, and craniofacial complex requires optimized geometric organizations of fibrous connective tissues. A computer-designed, fiber-guiding scaffold has been developed to promote tooth-supporting periodontal tissue regeneration and functional restoration despite limited printing resolution for the manufacture of submicron-scaled features. Here, we demonstrate the use of directional freeze-casting techniques to control pore directional angulations and create mimicked topographies to alveolar crest, horizontal, oblique, and apical fibers of natural periodontal ligaments. For the differing anatomic positions, the gelatin displayed varying patterns of ice growth, determined via internal pore architectures. Regardless of the freezing coordinates, the longitudinal pore arrangements resulted in submicron-scaled diameters (~50 µm), along with corresponding high biomaterial porosity (~90%). Furthermore, the horizontal + coronal ((x→−y→) freezing orientation facilitated the creation of similar structures to major fibers in the periodontal ligament interface. This periodontal tissue-mimicking microenvironment is a potential tissue platform for the generation of naturally oriented ligamentous tissues consistent with periodontal ligament neogenesis. PMID:25216511

Design sensitivity analysis and optimization tool (DSO) for sizing design applications

NASA Technical Reports Server (NTRS)

Chang, Kuang-Hua; Choi, Kyung K.; Perng, Jyh-Hwa

1992-01-01

The DSO tool, a structural design software system that provides the designer with a graphics-based menu-driven design environment to perform easy design optimization for general applications, is presented. Three design stages, preprocessing, design sensitivity analysis, and postprocessing, are implemented in the DSO to allow the designer to carry out the design process systematically. A framework, including data base, user interface, foundation class, and remote module, has been designed and implemented to facilitate software development for the DSO. A number of dedicated commercial software/packages have been integrated in the DSO to support the design procedures. Instead of parameterizing an FEM, design parameters are defined on a geometric model associated with physical quantities, and the continuum design sensitivity analysis theory is implemented to compute design sensitivity coefficients using postprocessing data from the analysis codes. A tracked vehicle road wheel is given as a sizing design application to demonstrate the DSO's easy and convenient design optimization process.

Hierarchical heterostructure of MoS2 flake anchored on TiO2 sphere for supercapacitor application

NASA Astrophysics Data System (ADS)

Chanda, K.; Thakur, S.; Maiti, S.; Acharya, A.; Paul, T.; Besra, N.; Sarkar, S.; Das, A.; Sardar, K.; Chattopadhyay, K. K.

2018-05-01

Hierarchical architectures realized via rational coupling of several components not only boast synergy driven raised functionality compared to their structural constituents also exhibit noble interface phenomena, thus made them significantly pertinent from research and technological point of view. Here in, geometrically intricate hierarchical nanoform constituting MoS2 nanoflakes anchored on TiO2 sphere was realized via two steps hydrothermal protocol. Initially TiO2 sphere was synthesized using titanium isopropoxide assisted hydrothermal route followed by which the sphere was used as scaffold for secondary growth of MoS2. As synthesized hybrid sample displayed much improved electrochemical behavior than pristine TiO2 sphere. Assessed value of specific capacitance for the hybrid is found to 152.22 F/g at current density of 0.1A/g which is 30 fold than TiO2 sphere. This electrochemical performance enhancement can be accredited to high surface area of the hybrid sample.

Mechanisms of leading edge protrusion in interstitial migration

PubMed Central

Wilson, Kerry; Lewalle, Alexandre; Fritzsche, Marco; Thorogate, Richard; Duke, Tom; Charras, Guillaume

2013-01-01

While the molecular and biophysical mechanisms underlying cell protrusion on two-dimensional substrates are well understood, our knowledge of the actin structures driving protrusion in three-dimensional environments is poor, despite relevance to inflammation, development and cancer. Here we report that, during chemotactic migration through microchannels with 5 μm × 5 μm cross-sections, HL60 neutrophil-like cells assemble an actin-rich slab filling the whole channel cross-section at their front. This leading edge comprises two distinct F-actin networks: an adherent network that polymerizes perpendicular to cell-wall interfaces and a ‘free’ network that grows from the free membrane at the cell front. Each network is polymerized by a distinct nucleator and, due to their geometrical arrangement, the networks interact mechanically. On the basis of our experimental data, we propose that, during interstitial migration, medial growth of the adherent network compresses the free network preventing its retrograde movement and enabling new polymerization to be converted into forward protrusion. PMID:24305616

Designer's unified cost model

NASA Technical Reports Server (NTRS)

Freeman, William T.; Ilcewicz, L. B.; Swanson, G. D.; Gutowski, T.

1992-01-01

A conceptual and preliminary designers' cost prediction model has been initiated. The model will provide a technically sound method for evaluating the relative cost of different composite structural designs, fabrication processes, and assembly methods that can be compared to equivalent metallic parts or assemblies. The feasibility of developing cost prediction software in a modular form for interfacing with state of the art preliminary design tools and computer aided design programs is being evaluated. The goal of this task is to establish theoretical cost functions that relate geometric design features to summed material cost and labor content in terms of process mechanics and physics. The output of the designers' present analytical tools will be input for the designers' cost prediction model to provide the designer with a data base and deterministic cost methodology that allows one to trade and synthesize designs with both cost and weight as objective functions for optimization. The approach, goals, plans, and progress is presented for development of COSTADE (Cost Optimization Software for Transport Aircraft Design Evaluation).

MOAB : a mesh-oriented database.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tautges, Timothy James; Ernst, Corey; Stimpson, Clint

A finite element mesh is used to decompose a continuous domain into a discretized representation. The finite element method solves PDEs on this mesh by modeling complex functions as a set of simple basis functions with coefficients at mesh vertices and prescribed continuity between elements. The mesh is one of the fundamental types of data linking the various tools in the FEA process (mesh generation, analysis, visualization, etc.). Thus, the representation of mesh data and operations on those data play a very important role in FEA-based simulations. MOAB is a component for representing and evaluating mesh data. MOAB can storemore » structured and unstructured mesh, consisting of elements in the finite element 'zoo'. The functional interface to MOAB is simple yet powerful, allowing the representation of many types of metadata commonly found on the mesh. MOAB is optimized for efficiency in space and time, based on access to mesh in chunks rather than through individual entities, while also versatile enough to support individual entity access. The MOAB data model consists of a mesh interface instance, mesh entities (vertices and elements), sets, and tags. Entities are addressed through handles rather than pointers, to allow the underlying representation of an entity to change without changing the handle to that entity. Sets are arbitrary groupings of mesh entities and other sets. Sets also support parent/child relationships as a relation distinct from sets containing other sets. The directed-graph provided by set parent/child relationships is useful for modeling topological relations from a geometric model or other metadata. Tags are named data which can be assigned to the mesh as a whole, individual entities, or sets. Tags are a mechanism for attaching data to individual entities and sets are a mechanism for describing relations between entities; the combination of these two mechanisms is a powerful yet simple interface for representing metadata or application-specific data. For example, sets and tags can be used together to describe geometric topology, boundary condition, and inter-processor interface groupings in a mesh. MOAB is used in several ways in various applications. MOAB serves as the underlying mesh data representation in the VERDE mesh verification code. MOAB can also be used as a mesh input mechanism, using mesh readers included with MOAB, or as a translator between mesh formats, using readers and writers included with MOAB. The remainder of this report is organized as follows. Section 2, 'Getting Started', provides a few simple examples of using MOAB to perform simple tasks on a mesh. Section 3 discusses the MOAB data model in more detail, including some aspects of the implementation. Section 4 summarizes the MOAB function API. Section 5 describes some of the tools included with MOAB, and the implementation of mesh readers/writers for MOAB. Section 6 contains a brief description of MOAB's relation to the TSTT mesh interface. Section 7 gives a conclusion and future plans for MOAB development. Section 8 gives references cited in this report. A reference description of the full MOAB API is contained in Section 9.« less

Apport de la microscopie a effet tunnel a la caracterisation d'interfaces molecule-metal a fort transfert de charge

NASA Astrophysics Data System (ADS)

Bedwani, Stephane

To assess the importance of charge-transfer on the interface properties, we studied the interaction of the tetracyanoethylene (TCNE) molecule with various copper surfaces. TCNE, a highly electrophilic molecule, appears as an ideal candidate to study the influence of high charge-transfer on the electronic and structural properties of molecule-surface interfaces. Indeed, various TCNE-transition metal complexes exhibit magnetism at room temperature, which is in agreement with a very significant change of the residual charge on the TCNE molecule. The adsorption of TCNE molecules on Cu(100) and Cu(111) surfaces was studied by scanning tunneling microscopy (STM) and by density functional theory (DFT) calculations with a local density approximation (LDA). DFT-LDA calculations were performed to determine the geometric and electronic structure of the studied interfaces. Mulliken analysis was used to evaluate the partial net charge on the adsorbed species. The density of states (DOS) diagrams provided informations on the nature of the frontier orbitals involved in the charge-transfer at molecule-metal interfaces. To validate the theoretical observations, a comparative study was conducted between our simulated STM images and experimental STM images provided by our collaborators. The theoretical STM images were obtained with the SPAGS-STM software using the Landauer-Buttiker formalism with a semi-empirical Hamiltonian based on the extended Huckel theory (EHT) and parameterized using DFT calculations. During the development of the SPAGS-STM software, we have created a discretization module allowing rapid generation of STM images. This module is based on an adaptive Delaunay meshing scheme to minimize the amount of tunneling current to be computed. The general idea consists into refining the mesh, and therefore the calculations, near large contrast zones rather than over the entire image. The adapted mesh provides an STM image resolution equivalent to that obtained with a conventional Cartesian grid but with a significantly smaller number of calculated pixels. This module is independent of the solver used to compute the tunneling current and can be transposed to different imaging techniques. Our work on the adsorption of TCNE molecules on Cu(100) surfaces revealed that the molecules assemble into a 1D chain, thereby buckling excessively a few Cu atoms from the surface. The large deformations observed at the molecule-metal interface show that the Cu atoms close to the TCNE nitrile groups assist the molecular assembly and show a distinct behavior compared with other Cu atoms. A strong charge-transfer is observed at the interface leading to an almost complete occupation of the state ascribed to the lowest unoccupied molecular orbital (LUMO) of TCNE in gas phase. In addition, a back-donation of charge from the molecule to the metal via the states associated with the highest occupied molecular orbitals (HOMO) of TCNE in gas phase may be seen. The magnitude of the charge-transfer between a TCNE molecule and Cu atoms is of the same order on the Cu(111) surface but causes much less buckling than that on the Cu(100) surface. However, experimental STM images of single TCNE molecules adsorbed on Cu(111) surfaces reveal a surprising electronic multistability. In addition, scanning tunneling spectroscopy (STS) reveals that one of these states has a magnetic nature and shows a Kondo resonance. STM simulations identified the source of two non-magnetic states. DFT-LDA calculations were able to ascribe the magnetic state to the partial occupation of a state corresponding to the LUMO+2 of TCNE. Moreover, the calculations showed that additional molecular deformations to those of TCNE in adsorbed phase, such the elongation of the C=C central bond and the bend of nitrile groups toward the surface, favor this charge-transfer to the LUMO+2. This suggested the presence of a Kondo state through the vibrational excitation of the stretching mode of the C=C central bond. The main results of this thesis led to the conclusion that strong charge-transfer between adsorbed molecules on a metallic surface may induce significant buckling of the surface. This surface reconstruction mechanism that involves a bidirectional charge-transfer between the species results into a partial net charge over the molecule. This mechanism is involved in the supramolecular self-assembly process that appears similar to a coordination network. Moreover, the adsorbed molecule presents some important geometric distortions that alter its electronic structure. Additional distortions on the adsorbed molecule induced by some molecular vibration modes seem to explain a stable magnetic state that can be switch on or off by an electrical impulse. (Abstract shortened by UMI.)

Development of GENOA Progressive Failure Parallel Processing Software Systems

NASA Technical Reports Server (NTRS)

Abdi, Frank; Minnetyan, Levon

1999-01-01

A capability consisting of software development and experimental techniques has been developed and is described. The capability is integrated into GENOA-PFA to model polymer matrix composite (PMC) structures. The capability considers the physics and mechanics of composite materials and structure by integration of a hierarchical multilevel macro-scale (lamina, laminate, and structure) and micro scale (fiber, matrix, and interface) simulation analyses. The modeling involves (1) ply layering methodology utilizing FEM elements with through-the-thickness representation, (2) simulation of effects of material defects and conditions (e.g., voids, fiber waviness, and residual stress) on global static and cyclic fatigue strengths, (3) including material nonlinearities (by updating properties periodically) and geometrical nonlinearities (by Lagrangian updating), (4) simulating crack initiation. and growth to failure under static, cyclic, creep, and impact loads. (5) progressive fracture analysis to determine durability and damage tolerance. (6) identifying the percent contribution of various possible composite failure modes involved in critical damage events. and (7) determining sensitivities of failure modes to design parameters (e.g., fiber volume fraction, ply thickness, fiber orientation. and adhesive-bond thickness). GENOA-PFA progressive failure analysis is now ready for use to investigate the effects on structural responses to PMC material degradation from damage induced by static, cyclic (fatigue). creep, and impact loading in 2D/3D PMC structures subjected to hygrothermal environments. Its use will significantly facilitate targeting design parameter changes that will be most effective in reducing the probability of a given failure mode occurring.

CAPRI: Using a Geometric Foundation for Computational Analysis and Design

NASA Technical Reports Server (NTRS)

Haimes, Robert

2002-01-01

CAPRI (Computational Analysis Programming Interface) is a software development tool intended to make computerized design, simulation and analysis faster and more efficient. The computational steps traditionally taken for most engineering analysis (Computational Fluid Dynamics (CFD), structural analysis, etc.) are: Surface Generation, usually by employing a Computer Aided Design (CAD) system; Grid Generation, preparing the volume for the simulation; Flow Solver, producing the results at the specified operational point; Post-processing Visualization, interactively attempting to understand the results. It should be noted that the structures problem is more tractable than CFD; there are fewer mesh topologies used and the grids are not as fine (this problem space does not have the length scaling issues of fluids). For CFD, these steps have worked well in the past for simple steady-state simulations at the expense of much user interaction. The data was transmitted between phases via files. In most cases, the output from a CAD system could go IGES files. The output from Grid Generators and Solvers do not really have standards though there are a couple of file formats that can be used for a subset of the gridding (i.e. PLOT3D) data formats and the upcoming CGNS). The user would have to patch up the data or translate from one format to another to move to the next step. Sometimes this could take days. Instead of the serial approach to analysis, CAPRI takes a geometry centric approach. CAPRI is a software building tool-kit that refers to two ideas: (1) A simplified, object-oriented, hierarchical view of a solid part integrating both geometry and topology definitions, and (2) programming access to this part or assembly and any attached data. The connection to the geometry is made through an Application Programming Interface (API) and not a file system.

A variational formulation for vibro-acoustic analysis of a panel backed by an irregularly-bounded cavity

NASA Astrophysics Data System (ADS)

Xie, Xiang; Zheng, Hui; Qu, Yegao

2016-07-01

A weak form variational based method is developed to study the vibro-acoustic responses of coupled structural-acoustic system consisting of an irregular acoustic cavity with general wall impedance and a flexible panel subjected to arbitrary edge-supporting conditions. The structural and acoustical models of the coupled system are formulated on the basis of a modified variational method combined with multi-segment partitioning strategy. Meanwhile, the continuity constraints on the sub-segment interfaces are further incorporated into the system stiffness matrix by means of least-squares weighted residual method. Orthogonal polynomials, such as Chebyshev polynomials of the first kind, are employed as the wholly admissible unknown displacement and sound pressure field variables functions for separate components without meshing, and hence mapping the irregular physical domain into a square spectral domain is necessary. The effects of weighted parameter together with the number of truncated polynomial terms and divided partitions on the accuracy of present theoretical solutions are investigated. It is observed that applying this methodology, accurate and efficient predictions can be obtained for various types of coupled panel-cavity problems; and in weak or strong coupling cases for a panel surrounded by a light or heavy fluid, the inherent principle of velocity continuity on the panel-cavity contacting interface can all be handled satisfactorily. Key parametric studies concerning the influences of the geometrical properties as well as impedance boundary are performed. Finally, by performing the vibro-acoustic analyses of 3D car-like coupled miniature, we demonstrate that the present method seems to be an excellent way to obtain accurate mid-frequency solution with an acceptable CPU time.

Geometric mechanics of periodic pleated origami.

PubMed

Wei, Z Y; Guo, Z V; Dudte, L; Liang, H Y; Mahadevan, L

2013-05-24

Origami structures are mechanical metamaterials with properties that arise almost exclusively from the geometry of the constituent folds and the constraint of piecewise isometric deformations. Here we characterize the geometry and planar and nonplanar effective elastic response of a simple periodically folded Miura-ori structure, which is composed of identical unit cells of mountain and valley folds with four-coordinated ridges, defined completely by two angles and two lengths. We show that the in-plane and out-of-plane Poisson's ratios are equal in magnitude, but opposite in sign, independent of material properties. Furthermore, we show that effective bending stiffness of the unit cell is singular, allowing us to characterize the two-dimensional deformation of a plate in terms of a one-dimensional theory. Finally, we solve the inverse design problem of determining the geometric parameters for the optimal geometric and mechanical response of these extreme structures.

The energy spectrum and geometrical structure of Galactic turbulent magnetic field

NASA Astrophysics Data System (ADS)

Sun, Xiaohui; Gaensler, Bryan; Mcclure-Griffiths, Naomi; Purcell, Cormac; Hill, Alex; Burkhart, Blakesley; Lazarian, Alex

2012-10-01

The energy spectrum and geometrical structure of the turbulent magnetic field can offer a solid test of different theoretical models on the generation and evolution of Galactic magnetic fields. They are also pivotal to understanding the propagation of cosmic-ray particles. However, the energy spectrum has been difficult to determine and the geometrical structure has never been obtained so far, due to lack of proper methods and observations. We aim to infer these quantities by applying our newly developed techniques to polarisation images. These images are required to be observed with high angular resolution and broadband multi-channel polarimetry, which is possible only recently using the ATCA. As a pilot study, we plan to map the 2X2 degree high-latitude field centred at l=255.5 degree and b=-38 degree at 1.1-3.1 GHz in total intensity and polarisation.

The energy spectrum and geometrical structure of Galactic turbulent magnetic field

NASA Astrophysics Data System (ADS)

Sun, Xiaohui; Gaensler, Bryan; Mcclure-Griffiths, Naomi; Purcell, Cormac; Hill, Alex; Burkhart, Blakesley; Lazarian, Alex

2012-04-01

The energy spectrum and geometrical structure of the turbulent magnetic field can offer a solid test of different theoretical models on the generation and evolution of Galactic magnetic fields. They are also pivotal to understanding the propagation of cosmic-ray particles. However, the energy spectrum has been difficult to determine and the geometrical structure has never been obtained so far, due to lack of proper methods and observations. We aim to infer these quantities by applying our newly developed techniques to polarisation images. These images are required to be observed with high angular resolution and broadband multi-channel polarimetry, which is possible only recently using the ATCA. As a pilot study, we plan to map the 2X2 degree high-latitude field centred at l=255.5 degree and b=-38 degree at 1.1-3.1 GHz in total intensity and polarisation.

Connecting Interface Structure to Energy Level Alignment at Aqueous Semiconductor Interfaces

NASA Astrophysics Data System (ADS)

Hybertsen, Mark

Understanding structure-function relationships at aqueous semiconductor interfaces presents fundamental challenges, including the discovery of the key interface structure motifs themselves. Important examples include the alignment of electrochemical redox levels with the semiconductor band edges and the identification of catalytic active sites. We have developed a multistep approach, initially demonstrated for GaN, ZnO and their alloys, motivated by measured high efficiency for photocatalytic water oxidation. The interface structure is simulated using ab initio molecular dynamics (AIMD). The calculated, average interface dipole is combined with the GW approach from many-body perturbation theory to calculate the energy level alignment between the semiconductor band edges and the centroid of the occupied 1b1 energy level of water and thus, the electrochemical levels. Cluster models are used to study reaction pathways. The emergent interface motif is the full (GaN) or partial (ZnO) dissociated interface water layer. Here I will focus on the aqueous interfaces to the stable TiO2 anatase (101) and rutile (110) facets. The AIMD calculations reveal interface water dissociation and reassociation processes through distinct pathways: one direct at the interface and the other via a spectator water molecule from the hydration layer. Comparisons between the two interfaces shows that the energy landscape for these pathways depends on the local hydrogen bonding patterns and the interplay with the interface template. Combined results from different initial conditions and AIMD temperatures demonstrate a partially dissociated interface water layer in both cases. Specifically for rutile, structure and the GW-based analysis of the interface energy level alignment agree with experiment. Finally, hole localization at different interface structure motifs will be discussed. Work performed in collaboration with J. Lyons, N. Kharche, M. Ertem and J. Muckerman, done in part at the CFN, which is a U.S. DOE Office of Science Facility, at BNL under Contract No. DE-SC0012704 and with resources from NERSC under Contract No. DE-AC02-05CH11231.

Interface Structure of MoO3 on Organic Semiconductors

PubMed Central

White, Robin T.; Thibau, Emmanuel S.; Lu, Zheng-Hong

2016-01-01

We have systematically studied interface structure formed by vapor-phase deposition of typical transition metal oxide MoO3 on organic semiconductors. Eight organic hole transport materials have been used in this study. Ultraviolet photoelectron spectroscopy and X-ray photoelectron spectroscopy are used to measure the evolution of the physical, chemical and electronic structure of the interfaces at various stages of MoO3 deposition on these organic semiconductor surfaces. For the interface physical structure, it is found that MoO3 diffuses into the underlying organic layer, exhibiting a trend of increasing diffusion with decreasing molecular molar mass. For the interface chemical structure, new carbon and molybdenum core-level states are observed, as a result of interfacial electron transfer from organic semiconductor to MoO3. For the interface electronic structure, energy level alignment is observed in agreement with the universal energy level alignment rule of molecules on metal oxides, despite deposition order inversion. PMID:26880185

Iris-based medical analysis by geometric deformation features.

PubMed

Ma, Lin; Zhang, D; Li, Naimin; Cai, Yan; Zuo, Wangmeng; Wang, Kuanguan

2013-01-01

Iris analysis studies the relationship between human health and changes in the anatomy of the iris. Apart from the fact that iris recognition focuses on modeling the overall structure of the iris, iris diagnosis emphasizes the detecting and analyzing of local variations in the characteristics of irises. This paper focuses on studying the geometrical structure changes in irises that are caused by gastrointestinal diseases, and on measuring the observable deformations in the geometrical structures of irises that are related to roundness, diameter and other geometric forms of the pupil and the collarette. Pupil and collarette based features are defined and extracted. A series of experiments are implemented on our experimental pathological iris database, including manual clustering of both normal and pathological iris images, manual classification by non-specialists, manual classification by individuals with a medical background, classification ability verification for the proposed features, and disease recognition by applying the proposed features. The results prove the effectiveness and clinical diagnostic significance of the proposed features and a reliable recognition performance for automatic disease diagnosis. Our research results offer a novel systematic perspective for iridology studies and promote the progress of both theoretical and practical work in iris diagnosis.

Relaxed structure of typical nitro explosives in the excited state: Observation, implication and application

NASA Astrophysics Data System (ADS)

Chu, Genbai; Yang, Zuhua; Xi, Tao; Xin, Jianting; Zhao, Yongqiang; He, Weihua; Shui, Min; Gu, Yuqiu; Xiong, Ying; Xu, Tao

2018-04-01

Understanding the structural, geometrical, and chemical changes that occur after an electronic excitation is essential to elucidate the inherent mechanism of nitro explosives. Herein, relaxed structures of typical nitro explosives in the lowest singlet excited state are investigated using time-dependent density functional theory. During the excitation process, the nitro group is activated and relaxes via geometrical change. The five explosives RDX, HMX, CL-20, PETN, and LLM-105 exhibit similar relaxed structures, and the impact sensitivity is related to their excitation energy. High-sensitivity δ-HMX has a lower excitation energy for relaxed structure than β-HMX. This study offers novel insight into energetic materials.

The Voronoi Implicit Interface Method for computing multiphase physics

PubMed Central

Saye, Robert I.; Sethian, James A.

2011-01-01

We introduce a numerical framework, the Voronoi Implicit Interface Method for tracking multiple interacting and evolving regions (phases) whose motion is determined by complex physics (fluids, mechanics, elasticity, etc.), intricate jump conditions, internal constraints, and boundary conditions. The method works in two and three dimensions, handles tens of thousands of interfaces and separate phases, and easily and automatically handles multiple junctions, triple points, and quadruple points in two dimensions, as well as triple lines, etc., in higher dimensions. Topological changes occur naturally, with no surgery required. The method is first-order accurate at junction points/lines, and of arbitrarily high-order accuracy away from such degeneracies. The method uses a single function to describe all phases simultaneously, represented on a fixed Eulerian mesh. We test the method’s accuracy through convergence tests, and demonstrate its applications to geometric flows, accurate prediction of von Neumann’s law for multiphase curvature flow, and robustness under complex fluid flow with surface tension and large shearing forces. PMID:22106269

The Voronoi Implicit Interface Method for computing multiphase physics.

PubMed

Saye, Robert I; Sethian, James A

2011-12-06

We introduce a numerical framework, the Voronoi Implicit Interface Method for tracking multiple interacting and evolving regions (phases) whose motion is determined by complex physics (fluids, mechanics, elasticity, etc.), intricate jump conditions, internal constraints, and boundary conditions. The method works in two and three dimensions, handles tens of thousands of interfaces and separate phases, and easily and automatically handles multiple junctions, triple points, and quadruple points in two dimensions, as well as triple lines, etc., in higher dimensions. Topological changes occur naturally, with no surgery required. The method is first-order accurate at junction points/lines, and of arbitrarily high-order accuracy away from such degeneracies. The method uses a single function to describe all phases simultaneously, represented on a fixed Eulerian mesh. We test the method's accuracy through convergence tests, and demonstrate its applications to geometric flows, accurate prediction of von Neumann's law for multiphase curvature flow, and robustness under complex fluid flow with surface tension and large shearing forces.

The Voronoi Implicit Interface Method for computing multiphase physics

DOE PAGES

Saye, Robert I.; Sethian, James A.

2011-11-21

In this paper, we introduce a numerical framework, the Voronoi Implicit Interface Method for tracking multiple interacting and evolving regions (phases) whose motion is determined by complex physics (fluids, mechanics, elasticity, etc.), intricate jump conditions, internal constraints, and boundary conditions. The method works in two and three dimensions, handles tens of thousands of interfaces and separate phases, and easily and automatically handles multiple junctions, triple points, and quadruple points in two dimensions, as well as triple lines, etc., in higher dimensions. Topological changes occur naturally, with no surgery required. The method is first-order accurate at junction points/lines, and of arbitrarilymore » high-order accuracy away from such degeneracies. The method uses a single function to describe all phases simultaneously, represented on a fixed Eulerian mesh. Finally, we test the method’s accuracy through convergence tests, and demonstrate its applications to geometric flows, accurate prediction of von Neumann’s law for multiphase curvature flow, and robustness under complex fluid flow with surface tension and large shearing forces.« less

Learning Building Layouts with Non-geometric Visual Information: The Effects of Visual Impairment and Age

PubMed Central

Kalia, Amy A.; Legge, Gordon E.; Giudice, Nicholas A.

2009-01-01

Previous studies suggest that humans rely on geometric visual information (hallway structure) rather than non-geometric visual information (e.g., doors, signs and lighting) for acquiring cognitive maps of novel indoor layouts. This study asked whether visual impairment and age affect reliance on non-geometric visual information for layout learning. We tested three groups of participants—younger (< 50 years) normally sighted, older (50–70 years) normally sighted, and low vision (people with heterogeneous forms of visual impairment ranging in age from 18–67). Participants learned target locations in building layouts using four presentation modes: a desktop virtual environment (VE) displaying only geometric cues (Sparse VE), a VE displaying both geometric and non-geometric cues (Photorealistic VE), a Map, and a Real building. Layout knowledge was assessed by map drawing and by asking participants to walk to specified targets in the real space. Results indicate that low-vision and older normally-sighted participants relied on additional non-geometric information to accurately learn layouts. In conclusion, visual impairment and age may result in reduced perceptual and/or memory processing that makes it difficult to learn layouts without non-geometric visual information. PMID:19189732

[Three dimensional mathematical model of tooth for finite element analysis].

PubMed

Puskar, Tatjana; Vasiljević, Darko; Marković, Dubravka; Jevremović, Danimir; Pantelić, Dejan; Savić-Sević, Svetlana; Murić, Branka

2010-01-01

The mathematical model of the abutment tooth is the starting point of the finite element analysis of stress and deformation of dental structures. The simplest and easiest way is to form a model according to the literature data of dimensions and morphological characteristics of teeth. Our method is based on forming 3D models using standard geometrical forms (objects) in programmes for solid modeling. Forming the mathematical model of abutment of the second upper premolar for finite element analysis of stress and deformation of dental structures. The abutment tooth has a form of a complex geometric object. It is suitable for modeling in programs for solid modeling SolidWorks. After analysing the literature data about the morphological characteristics of teeth, we started the modeling dividing the tooth (complex geometric body) into simple geometric bodies (cylinder, cone, pyramid,...). Connecting simple geometric bodies together or substricting bodies from the basic body, we formed complex geometric body, tooth. The model is then transferred into Abaqus, a computational programme for finite element analysis. Transferring the data was done by standard file format for transferring 3D models ACIS SAT. Using the programme for solid modeling SolidWorks, we developed three models of abutment of the second maxillary premolar: the model of the intact abutment, the model of the endodontically treated tooth with two remaining cavity walls and the model of the endodontically treated tooth with two remaining walls and inserted post. Mathematical models of the abutment made according to the literature data are very similar with the real abutment and the simplifications are minimal. These models enable calculations of stress and deformation of the dental structures. The finite element analysis provides useful information in understanding biomechanical problems and gives guidance for clinical research.

Ray tracing a three-dimensional scene using a hierarchical data structure

DOEpatents

Wald, Ingo; Boulos, Solomon; Shirley, Peter

2012-09-04

Ray tracing a three-dimensional scene made up of geometric primitives that are spatially partitioned into a hierarchical data structure. One example embodiment is a method for ray tracing a three-dimensional scene made up of geometric primitives that are spatially partitioned into a hierarchical data structure. In this example embodiment, the hierarchical data structure includes at least a parent node and a corresponding plurality of child nodes. The method includes a first act of determining that a first active ray in the packet hits the parent node and a second act of descending to each of the plurality of child nodes.

Method for determining optimal supercell representation of interfaces

NASA Astrophysics Data System (ADS)

Stradi, Daniele; Jelver, Line; Smidstrup, Søren; Stokbro, Kurt

2017-05-01

The geometry and structure of an interface ultimately determines the behavior of devices at the nanoscale. We present a generic method to determine the possible lattice matches between two arbitrary surfaces and to calculate the strain of the corresponding matched interface. We apply this method to explore two relevant classes of interfaces for which accurate structural measurements of the interface are available: (i) the interface between pentacene crystals and the (1 1 1) surface of gold, and (ii) the interface between the semiconductor indium-arsenide and aluminum. For both systems, we demonstrate that the presented method predicts interface geometries in good agreement with those measured experimentally, which present nontrivial matching characteristics and would be difficult to guess without relying on automated structure-searching methods.

Geometric parameter analysis to predetermine optimal radiosurgery technique for the treatment of arteriovenous malformation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mestrovic, Ante; Clark, Brenda G.; Department of Medical Physics, British Columbia Cancer Agency, Vancouver, British Columbia

2005-11-01

Purpose: To develop a method of predicting the values of dose distribution parameters of different radiosurgery techniques for treatment of arteriovenous malformation (AVM) based on internal geometric parameters. Methods and Materials: For each of 18 previously treated AVM patients, four treatment plans were created: circular collimator arcs, dynamic conformal arcs, fixed conformal fields, and intensity-modulated radiosurgery. An algorithm was developed to characterize the target and critical structure shape complexity and the position of the critical structures with respect to the target. Multiple regression was employed to establish the correlation between the internal geometric parameters and the dose distribution for differentmore » treatment techniques. The results from the model were applied to predict the dosimetric outcomes of different radiosurgery techniques and select the optimal radiosurgery technique for a number of AVM patients. Results: Several internal geometric parameters showing statistically significant correlation (p < 0.05) with the treatment planning results for each technique were identified. The target volume and the average minimum distance between the target and the critical structures were the most effective predictors for normal tissue dose distribution. The structure overlap volume with the target and the mean distance between the target and the critical structure were the most effective predictors for critical structure dose distribution. The predicted values of dose distribution parameters of different radiosurgery techniques were in close agreement with the original data. Conclusions: A statistical model has been described that successfully predicts the values of dose distribution parameters of different radiosurgery techniques and may be used to predetermine the optimal technique on a patient-to-patient basis.« less

Facades structure detection by geometric moment

NASA Astrophysics Data System (ADS)

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.

Transfer Learning to Accelerate Interface Structure Searches

NASA Astrophysics Data System (ADS)

Oda, Hiromi; Kiyohara, Shin; Tsuda, Koji; Mizoguchi, Teruyasu

2017-12-01

Interfaces have atomic structures that are significantly different from those in the bulk, and play crucial roles in material properties. The central structures at the interfaces that provide properties have been extensively investigated. However, determination of even one interface structure requires searching for the stable configuration among many thousands of candidates. Here, a powerful combination of machine learning techniques based on kriging and transfer learning (TL) is proposed as a method for unveiling the interface structures. Using the kriging+TL method, thirty-three grain boundaries were systematically determined from 1,650,660 candidates in only 462 calculations, representing an increase in efficiency over conventional all-candidate calculation methods, by a factor of approximately 3,600.

Navigability of Random Geometric Graphs in the Universe and Other Spacetimes.

PubMed

Cunningham, William; Zuev, Konstantin; Krioukov, Dmitri

2017-08-18

Random geometric graphs in hyperbolic spaces explain many common structural and dynamical properties of real networks, yet they fail to predict the correct values of the exponents of power-law degree distributions observed in real networks. In that respect, random geometric graphs in asymptotically de Sitter spacetimes, such as the Lorentzian spacetime of our accelerating universe, are more attractive as their predictions are more consistent with observations in real networks. Yet another important property of hyperbolic graphs is their navigability, and it remains unclear if de Sitter graphs are as navigable as hyperbolic ones. Here we study the navigability of random geometric graphs in three Lorentzian manifolds corresponding to universes filled only with dark energy (de Sitter spacetime), only with matter, and with a mixture of dark energy and matter. We find these graphs are navigable only in the manifolds with dark energy. This result implies that, in terms of navigability, random geometric graphs in asymptotically de Sitter spacetimes are as good as random hyperbolic graphs. It also establishes a connection between the presence of dark energy and navigability of the discretized causal structure of spacetime, which provides a basis for a different approach to the dark energy problem in cosmology.

Interface structure between tetraglyme and graphite

NASA Astrophysics Data System (ADS)

Minato, Taketoshi; Araki, Yuki; Umeda, Kenichi; Yamanaka, Toshiro; Okazaki, Ken-ichi; Onishi, Hiroshi; Abe, Takeshi; Ogumi, Zempachi

2017-09-01

Clarification of the details of the interface structure between liquids and solids is crucial for understanding the fundamental processes of physical functions. Herein, we investigate the structure of the interface between tetraglyme and graphite and propose a model for the interface structure based on the observation of frequency-modulation atomic force microscopy in liquids. The ordering and distorted adsorption of tetraglyme on graphite were observed. It is found that tetraglyme stably adsorbs on graphite. Density functional theory calculations supported the adsorption structure. In the liquid phase, there is a layered structure of the molecular distribution with an average distance of 0.60 nm between layers.

The ancient art of laying rope

NASA Astrophysics Data System (ADS)

Bohr, J.; Olsen, K.

2011-03-01

We describe a geometrical property of helical structures and show how it accounts for the early art of rope-making. Helices have a maximum number of rotations that can be added to them — and it is shown that this is a geometrical feature, not a material property. This geometrical insight explains why nearly identically appearing ropes can be made from very different materials and it is also the reason behind the unyielding nature of ropes. Maximally rotated strands behave as zero-twist structures. Hence, under strain they neither rotate in one direction nor in the other. The necessity for the rope to be stretched while being laid, known from Egyptian tomb scenes, follows straightforwardly, as does the function of the top, an old tool for laying ropes.

Geometric Structure-Preserving Discretization Schemes for Nonlinear Elasticity

DTIC Science & Technology

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

From Geometry to Diagnosis: Experiences of Geomatics in Structural Engineering

NASA Astrophysics Data System (ADS)

Riveiro, B.; Arias, P.; Armesto, J.; Caamaño, J. C.; Solla, M.

2012-07-01

Terrestrial photogrammetry and laser scanning are technologies that have been successfully used for metric surveying and 3D modelling in many different fields (archaeological and architectural documentation, industrial retrofitting, mining, structural monitoring, road surveying, etc.). In the case of structural applications, these techniques have been successfully applied to 3D modelling and sometimes monitoring; but they have not been sufficiently implemented to date, as routine tools in infrastructure management systems, in terms of automation of data processing and integration in the condition assessment procedures. In this context, this paper presents a series of experiences in the usage of terrestrial photogrammetry and laser scanning in the context of dimensional and structural evaluation of structures. These experiences are particularly focused on historical masonry structures, but modern prestressed concrete bridges are also investigated. The development of methodological procedures for data collection, and data integration in some cases, is tackled for each particular structure (with access limitations, geometrical configuration, range of measurement, etc.). The accurate geometrical information provided by both terrestrial techniques motivates the implementation of such results in the complex, and sometimes slightly approximated, geometric scene that is frequently used in structural analysis. In this sense, quantitative evaluating of the influence of real and accurate geometry in structural analysis results must be carried out. As main result in this paper, a series of experiences based on the usage of photogrammetric and laser scanning to structural engineering are presented.

Relaxation mechanisms, structure and properties of semi-coherent interfaces

DOE PAGES

Shao, Shuai; Wang, Jian

2015-10-15

In this work, using the Cu–Ni (111) semi-coherent interface as a model system, we combine atomistic simulations and defect theory to reveal the relaxation mechanisms, structure, and properties of semi-coherent interfaces. By calculating the generalized stacking fault energy (GSFE) profile of the interface, two stable structures and a high-energy structure are located. During the relaxation, the regions that possess the stable structures expand and develop into coherent regions; the regions with high-energy structure shrink into the intersection of misfit dislocations (nodes). This process reduces the interface excess potential energy but increases the core energy of the misfit dislocations and nodes.more » The core width is dependent on the GSFE of the interface. The high-energy structure relaxes by relative rotation and dilatation between the crystals. The relative rotation is responsible for the spiral pattern at nodes. The relative dilatation is responsible for the creation of free volume at nodes, which facilitates the nodes’ structural transformation. Several node structures have been observed and analyzed. In conclusion, the various structures have significant impact on the plastic deformation in terms of lattice dislocation nucleation, as well as the point defect formation energies.« less

Nonlinear Geometric Effects in Mechanical Bistable Morphing Structures

NASA Astrophysics Data System (ADS)

Chen, Zi; Guo, Qiaohang; Majidi, Carmel; Chen, Wenzhe; Srolovitz, David J.; Haataja, Mikko P.

2012-09-01

Bistable structures associated with nonlinear deformation behavior, exemplified by the Venus flytrap and slap bracelet, can switch between different functional shapes upon actuation. Despite numerous efforts in modeling such large deformation behavior of shells, the roles of mechanical and nonlinear geometric effects on bistability remain elusive. We demonstrate, through both theoretical analysis and tabletop experiments, that two dimensionless parameters control bistability. Our work classifies the conditions for bistability, and extends the large deformation theory of plates and shells.

Structural ordering at solid-liquid interfaces in Al-Sm system: A molecular-dynamics study

DOE PAGES

Sun, Yang; Zhang, Feng; Ye, Zhuo; ...

2016-07-12

The structural ordering at solid-liquid interfaces far from equilibrium is studied with molecular dynamics simulations for the Al-Sm system. Using the van-Hove self-correlation function as the criterion to identify attachment/detachment events that occur at the interface, we are able to determine the time-dependent interface position, and characterize the detailed interfacial structure ordering surrounding the attached atoms. For the interface between an undercooled Al90Sm10 liquid and a metastable cubic structure, the solid induces the crystalline order of the cubic phase in the liquid layers, promoting the continuous growth of the crystal phase. When the same liquid is put in contact withmore » f.c.c. Al, Sm from the liquid can still attach to the solid interface despite its insolubility in the Al lattice. Non-f.c.c. order is revealed surrounding the attached Sm atoms. Lastly, we show that the local structure ordering at interface is highly correlated to solid packing and liquid ordering.« less

An immersed boundary method for fluid-structure interaction with compressible multiphase flows

NASA Astrophysics Data System (ADS)

Wang, Li; Currao, Gaetano M. D.; Han, Feng; Neely, Andrew J.; Young, John; Tian, Fang-Bao

2017-10-01

This paper presents a two-dimensional immersed boundary method for fluid-structure interaction with compressible multiphase flows involving large structure deformations. This method involves three important parts: flow solver, structure solver and fluid-structure interaction coupling. In the flow solver, the compressible multiphase Navier-Stokes equations for ideal gases are solved by a finite difference method based on a staggered Cartesian mesh, where a fifth-order accuracy Weighted Essentially Non-Oscillation (WENO) scheme is used to handle spatial discretization of the convective term, a fourth-order central difference scheme is employed to discretize the viscous term, the third-order TVD Runge-Kutta scheme is used to discretize the temporal term, and the level-set method is adopted to capture the multi-material interface. In this work, the structure considered is a geometrically non-linear beam which is solved by using a finite element method based on the absolute nodal coordinate formulation (ANCF). The fluid dynamics and the structure motion are coupled in a partitioned iterative manner with a feedback penalty immersed boundary method where the flow dynamics is defined on a fixed Lagrangian grid and the structure dynamics is described on a global coordinate. We perform several validation cases (including fluid over a cylinder, structure dynamics, flow induced vibration of a flexible plate, deformation of a flexible panel induced by shock waves in a shock tube, an inclined flexible plate in a hypersonic flow, and shock-induced collapse of a cylindrical helium cavity in the air), and compare the results with experimental and other numerical data. The present results agree well with the published data and the current experiment. Finally, we further demonstrate the versatility of the present method by applying it to a flexible plate interacting with multiphase flows.

Characterization of Slosh Damping for Ortho-Grid and Iso-Grid Internal Tank Structures

NASA Technical Reports Server (NTRS)

Westra, Douglas G.; Sansone, Marco D.; Eberhart, Chad J.; West, Jeffrey S.

2016-01-01

Grid stiffened tank structures such as Ortho-Grid and Iso-Grid are widely used in cryogenic tanks for providing stiffening to the tank while reducing mass, compared to tank walls of constant cross-section. If the structure is internal to the tank, it will positively affect the fluid dynamic behavior of the liquid propellant, in regard to fluid slosh damping. As NASA and commercial companies endeavor to explore the solar system, vehicles will by necessity become more mass efficient, and design margin will be reduced where possible. Therefore, if the damping characteristics of the Ortho-Grid and Iso-Grid structure is understood, their positive damping effect can be taken into account in the systems design process. Historically, damping by internal structures has been characterized by rules of thumb and for Ortho-Grid, empirical design tools intended for slosh baffles of much larger cross-section have been used. There is little or no information available to characterize the slosh behavior of Iso-Grid internal structure. Therefore, to take advantage of these structures for their positive damping effects, there is much need for obtaining additional data and tools to characterize them. Recently, the NASA Marshall Space Flight Center conducted both sub-scale testing and computational fluid dynamics (CFD) simulations of slosh damping for Ortho-Grid and Iso-Grid tanks for cylindrical tanks containing water. Enhanced grid meshing techniques were applied to the geometrically detailed and complex Ortho-Grid and Iso-Grid structures. The Loci-STREAM CFD program with the Volume of Fluid Method module for tracking and locating the water-air fluid interface was used to conduct the simulations. The CFD simulations were validated with the test data and new empirical models for predicting damping and frequency of Ortho-Grid and Iso-Grid structures were generated.

A design study for the addition of higher order parametric discrete elements to NASTRAN

NASA Technical Reports Server (NTRS)

Stanton, E. L.

1972-01-01

The addition of discrete elements to NASTRAN poses significant interface problems with the level 15.1 assembly modules and geometry modules. Potential problems in designing new modules for higher-order parametric discrete elements are reviewed in both areas. An assembly procedure is suggested that separates grid point degrees of freedom on the basis of admissibility. New geometric input data are described that facilitate the definition of surfaces in parametric space.

Geometric modeling for computer aided design

NASA Technical Reports Server (NTRS)

Schwing, James L.; Olariu, Stephen

1995-01-01

The primary goal of this grant has been the design and implementation of software to be used in the conceptual design of aerospace vehicles particularly focused on the elements of geometric design, graphical user interfaces, and the interaction of the multitude of software typically used in this engineering environment. This has resulted in the development of several analysis packages and design studies. These include two major software systems currently used in the conceptual level design of aerospace vehicles. These tools are SMART, the Solid Modeling Aerospace Research Tool, and EASIE, the Environment for Software Integration and Execution. Additional software tools were designed and implemented to address the needs of the engineer working in the conceptual design environment. SMART provides conceptual designers with a rapid prototyping capability and several engineering analysis capabilities. In addition, SMART has a carefully engineered user interface that makes it easy to learn and use. Finally, a number of specialty characteristics have been built into SMART which allow it to be used efficiently as a front end geometry processor for other analysis packages. EASIE provides a set of interactive utilities that simplify the task of building and executing computer aided design systems consisting of diverse, stand-alone, analysis codes. Resulting in a streamlining of the exchange of data between programs reducing errors and improving the efficiency. EASIE provides both a methodology and a collection of software tools to ease the task of coordinating engineering design and analysis codes.

Sensor control of robot arc welding

NASA Technical Reports Server (NTRS)

Sias, F. R., Jr.

1985-01-01

A basic problem in the application of robots for welding which is how to guide a torch along a weld seam using sensory information was studied. Improvement of the quality and consistency of certain Gas Tungsten Arc welds on the Space Shuttle Main Engine (SSME) that are too complex geometrically for conventional automation and therefore are done by hand was examined. The particular problems associated with space shuttle main egnine (SSME) manufacturing and weld-seam tracking with an emphasis on computer vision methods were analyzed. Special interface software for the MINC computr are developed which will allow it to be used both as a test system to check out the robot interface software and later as a development tool for further investigation of sensory systems to be incorporated in welding procedures.

Conducting polymer electrodes for visual prostheses.

PubMed

Green, R A; Devillaine, F; Dodds, C; Matteucci, P; Chen, S; Byrnes-Preston, P; Poole-Warren, L A; Lovell, N H; Suaning, G J

2010-01-01

Conducting polymers (CPs) have the potential to provide superior neural interfaces to conventional metal electrodes by introducing more efficient charge transfer across the same geometric area. In this study the conducting polymer poly(ethylene dioxythiophene) (PEDOT) was coated on platinum (Pt) microelectrode arrays. The in vitro electrical characteristics were assessed during biphasic stimulation regimes applied between electrode pairs. It was demonstrated that PEDOT could reduce the potential excursion at a Pt electrode interface by an order of magnitude. The charge injection limit of PEDOT was found to be 15 x larger than Pt. Additionally, PEDOT coated electrodes were acutely implanted in the suprachoroidal space of a cat retina. It was demonstrated that PEDOT coated electrodes also had lower potential excursions in vivo and electrically evoked potentials (EEPs) could be detected within the vision cortex.

International Docking Standard (IDSS) Interface Definition Document (IDD) . E; Revision

NASA Technical Reports Server (NTRS)

Kelly, Sean M.; Cryan, Scott P.

2016-01-01

This International Docking System Standard (IDSS) Interface Definition Document (IDD) is the result of a collaboration by the International Space Station membership to establish a standard docking interface to enable on-orbit crew rescue operations and joint collaborative endeavors utilizing different spacecraft. This IDSS IDD details the physical geometric mating interface and design loads requirements. The physical geometric interface requirements must be strictly followed to ensure physical spacecraft mating compatibility. This includes both defined components and areas that are void of components. The IDD also identifies common design parameters as identified in section 3.0, e.g., docking initial conditions and vehicle mass properties. This information represents a recommended set of design values enveloping a broad set of design reference missions and conditions, which if accommodated in the docking system design, increases the probability of successful docking between different spacecraft. This IDD does not address operational procedures or off-nominal situations, nor does it dictate implementation or design features behind the mating interface. It is the responsibility of the spacecraft developer to perform all hardware verification and validation, and to perform final docking analyses to ensure the needed docking performance and to develop the final certification loads for their application. While there are many other critical requirements needed in the development of a docking system such as fault tolerance, reliability, and environments (e.g. vibration, etc.), it is not the intent of the IDSS IDD to mandate all of these requirements; these requirements must be addressed as part of the specific developer's unique program, spacecraft and mission needs. This approach allows designers the flexibility to design and build docking mechanisms to their unique program needs and requirements. The purpose of the IDSS IDD is to provide basic common design parameters to allow developers to independently design compatible docking systems. The IDSS is intended for uses ranging from crewed to autonomous space vehicles, and from Low Earth Orbit (LEO) to deep-space exploration missions.The purpose of the IDSS IDD is to provide basic common design parameters to allow developers to independently design compatible docking systems. The IDSS is intended for uses ranging from crewed to autonomous space vehicles, and from Low Earth Orbit (LEO) to deep-space exploration missions. The purpose of the IDSS IDD is to provide basic common design parameters to allow developers to independently design compatible docking systems. The IDSS is intended for uses ranging from crewed to autonomous space vehicles, and from Low Earth Orbit (LEO) to deep-space exploration missions.

Facile fabrication of organic/inorganic nanotube heterojunction arrays for enhanced photoelectrochemical water splitting

NASA Astrophysics Data System (ADS)

Chen, Yingzhi; Li, Aoxiang; Yue, Xiaoqi; Wang, Lu-Ning; Huang, Zheng-Hong; Kang, Feiyu; Volinsky, Alex A.

2016-07-01

Organic/inorganic heterojunction photoanodes are appealing for making concurrent use of the highly photoactive organic semiconductors, and the efficient dielectric screening provided by their inorganic counterparts. In the present work, organic/inorganic nanotube heterojunction arrays composed of TiO2 nanotube arrays and a semiconducting N,N-(dicyclohexyl) perylene-3,4,9,10-tetracarboxylic diimide (PDi) layer were fabricated for photoelectrochemical water splitting. In this arrayed architecture, a PDi layer with a tunable thickness was coated on anodic TiO2 nanotube arrays by physical vapor deposition, which is advantageous for the formation of a uniform layer and an adequate interface contact between PDi and TiO2. The obtained PDi/TiO2 junction exhibited broadened visible light absorption, and an effective interface for enhanced photogenerated electron-hole separation, which is supported by the reduced charge transfer resistance and prolonged excitation lifetime via impedance spectroscopy analysis and fluorescence emission decay investigations. Consequently, such a heterojunction photoanode was photoresponsive to a wide visible light region of 400-600 nm, and thus demonstrated a highly enhanced photocurrent density at 1.23 V vs. a reversible hydrogen electrode. Additionally, the durability of such a photoanode can be guaranteed after long-time illumination because of the geometrical restraint imposed by the PDi aggregates. These results pave the way to discover new organic/inorganic assemblies for high-performance photoelectric applications and device integration.Organic/inorganic heterojunction photoanodes are appealing for making concurrent use of the highly photoactive organic semiconductors, and the efficient dielectric screening provided by their inorganic counterparts. In the present work, organic/inorganic nanotube heterojunction arrays composed of TiO2 nanotube arrays and a semiconducting N,N-(dicyclohexyl) perylene-3,4,9,10-tetracarboxylic diimide (PDi) layer were fabricated for photoelectrochemical water splitting. In this arrayed architecture, a PDi layer with a tunable thickness was coated on anodic TiO2 nanotube arrays by physical vapor deposition, which is advantageous for the formation of a uniform layer and an adequate interface contact between PDi and TiO2. The obtained PDi/TiO2 junction exhibited broadened visible light absorption, and an effective interface for enhanced photogenerated electron-hole separation, which is supported by the reduced charge transfer resistance and prolonged excitation lifetime via impedance spectroscopy analysis and fluorescence emission decay investigations. Consequently, such a heterojunction photoanode was photoresponsive to a wide visible light region of 400-600 nm, and thus demonstrated a highly enhanced photocurrent density at 1.23 V vs. a reversible hydrogen electrode. Additionally, the durability of such a photoanode can be guaranteed after long-time illumination because of the geometrical restraint imposed by the PDi aggregates. These results pave the way to discover new organic/inorganic assemblies for high-performance photoelectric applications and device integration. Electronic supplementary information (ESI) available: Additional structural characterization. See DOI: 10.1039/c5nr07893h

Detection and extraction of orientation-and-scale-dependent information from two-dimensional GPR data with tuneable directional wavelet filters

NASA Astrophysics Data System (ADS)

Tzanis, Andreas

2013-02-01

The Ground Probing Radar (GPR) is a valuable tool for near surface geological, geotechnical, engineering, environmental, archaeological and other work. GPR images of the subsurface frequently contain geometric information (constant or variable-dip reflections) from various structures such as bedding, cracks, fractures, etc. Such features are frequently the target of the survey; however, they are usually not good reflectors and they are highly localized in time and in space. Their scale is therefore a factor significantly affecting their detectability. At the same time, the GPR method is very sensitive to broadband noise from buried small objects, electromagnetic anthropogenic activity and systemic factors, which frequently blurs the reflections from such targets. This paper introduces a method to de-noise GPR data and extract geometric information from scale-and-dip dependent structural features, based on one-dimensional B-Spline Wavelets, two-dimensional directional B-Spline Wavelet (BSW) Filters and two-dimensional Gabor Filters. A directional BSW Filter is built by sidewise arranging s identical one-dimensional wavelets of length L, tapering the s-parallel direction (span) with a suitable window function and rotating the resulting matrix to the desired orientation. The length L of the wavelet defines the temporal and spatial scale to be isolated and the span determines the length over which to smooth (spatial resolution). The Gabor Filter is generated by multiplying an elliptical Gaussian by a complex plane wave; at any orientation the temporal or spatial scale(s) to be isolated are determined by the wavelength. λ of the plane wave and the spatial resolution by the spatial aspect ratio γ, which specifies the ellipticity of the support of the Gabor function. At any orientation, both types of filter may be tuned at any frequency or spatial wavenumber by varying the length or the wavelength respectively. The filters can be applied directly to two-dimensional radargrams, in which case they abstract information about given scales at given orientations. Alternatively, they can be rotated to different orientations under adaptive control, so that they remain tuned at a given frequency or wavenumber and the resulting images can be stacked in the LS sense, so as to obtain a complete representation of the input data at a given temporal or spatial scale. In addition to isolating geometrical information for further scrutiny, the proposed filtering methods can be used to enhance the S/N ratio in a manner particularly suitable for GPR data, because the frequency response of the filters mimics the frequency characteristics of the source wavelet. Finally, signal attenuation and temporal localization are closely associated: low attenuation interfaces tend to produce reflections rich in high frequencies and fine-scale localization as a function of time. Conversely, high attenuation interfaces will produce reflections rich in low frequencies and broad localization. Accordingly, the temporal localization characteristics of the filters may be exploited to investigate the characteristics of signal propagation (hence material properties). The method is shown to be very effective in extracting fine to coarse scale information from noisy data and is demonstrated with applications to noisy GPR data from archaeometric and geotechnical surveys.

Structural adaptation of the subunit interface of oligomeric thermophilic and hyperthermophilic enzymes.

PubMed

Maugini, Elisa; Tronelli, Daniele; Bossa, Francesco; Pascarella, Stefano

2009-04-01

Enzymes from thermophilic and, particularly, from hyperthermophilic organisms are surprisingly stable. Understanding of the molecular origin of protein thermostability and thermoactivity attracted the interest of many scientist both for the perspective comprehension of the principles of protein structure and for the possible biotechnological applications through application of protein engineering. Comparative studies at sequence and structure levels were aimed at detecting significant differences of structural parameters related to protein stability between thermophilic and hyperhermophilic structures and their mesophilic homologs. Comparative studies were useful in the identification of a few recurrent themes which the evolution utilized in different combinations in different protein families. These studies were mostly carried out at the monomer level. However, maintenance of a proper quaternary structure is an essential prerequisite for a functional macromolecule. At the environmental temperatures experienced typically by hyper- and thermophiles, the subunit interactions mediated by the interface must be sufficiently stable. Our analysis was therefore aimed at the identification of the molecular strategies adopted by evolution to enhance interface thermostability of oligomeric enzymes. The variation of several structural properties related to protein stability were tested at the subunit interfaces of thermophilic and hyperthermophilic oligomers. The differences of the interface structural features observed between the hyperthermophilic and thermophilic enzymes were compared with the differences of the same properties calculated from pairwise comparisons of oligomeric mesophilic proteins contained in a reference dataset. The significance of the observed differences of structural properties was measured by a t-test. Ion pairs and hydrogen bonds do not vary significantly while hydrophobic contact area increases specially in hyperthermophilic interfaces. Interface compactness also appears to increase in the hyperthermophilic proteins. Variations of amino acid composition at the interfaces reflects the variation of the interface properties.

Sb surfactant mediated growth of InAs/AlAs{sub 0.56}Sb{sub 0.44} strained quantum well for intersubband absorption at 1.55 μm

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao, Yu; Bertru, Nicolas; Folliot, Hervé

Surfactant mediated growth of strained InAs/AlAs{sub 0.56}Sb{sub 0.44} quantum wells on InP (001) substrate is investigated. X ray diffraction and transmission electron microscopy analysis reveal that the supply of antimony on InAs surface delays the 2D to 3D growth transition and allows the growth of thick InAs/AlAsSb quantum wells. Quantum well as thick as 7 ML, without defect was achieved by Sb surfactant mediated growth. Further high resolution transmission electron microscopy measurement and geometric phase analysis show that InAs/AlAsSb interfaces are not abrupt. At InAs on AlAsSb interface, the formation of a layer presenting lattice parameter lower than InP leadsmore » to a tensile stress. From energetic consideration, the formation of As rich AlAsSb layer at interface is deduced. At AlAsSb on InAs interface, a compressive layer is formed. The impact on optical properties and the chemical composition of this layer are discussed from microscopic analysis and photoluminescence experiments.« less

Soft Tissue Structure Modelling for Use in Orthopaedic Applications and Musculoskeletal Biomechanics

NASA Astrophysics Data System (ADS)

Audenaert, E. A.; Mahieu, P.; van Hoof, T.; Pattyn, C.

2009-12-01

We present our methodology for the three-dimensional anatomical and geometrical description of soft tissues, relevant for orthopaedic surgical applications and musculoskeletal biomechanics. The technique involves the segmentation and geometrical description of muscles and neurovascular structures from high-resolution computer tomography scanning for the reconstruction of generic anatomical models. These models can be used for quantitative interpretation of anatomical and biomechanical aspects of different soft tissue structures. This approach should allow the use of these data in other application fields, such as musculoskeletal modelling, simulations for radiation therapy, and databases for use in minimally invasive, navigated and robotic surgery.

The molten glass sewing machine

PubMed Central

Inamura, Chikara; Lizardo, Daniel; Franchin, Giorgia; Stern, Michael; Houk, Peter; Oxman, Neri

2017-01-01

We present a fluid-instability-based approach for digitally fabricating geometrically complex uniformly sized structures in molten glass. Formed by mathematically defined and physically characterized instability patterns, such structures are produced via the additive manufacturing of optically transparent glass, and result from the coiling of an extruded glass thread. We propose a minimal geometrical model—and a methodology—to reliably control the morphology of patterns, so that these building blocks can be assembled into larger structures with tailored functionally and optically tunable properties. This article is part of the themed issue ‘Patterning through instabilities in complex media: theory and applications’. PMID:28373379

The National Grid Project: A system overview

NASA Technical Reports Server (NTRS)

Gaither, Adam; Gaither, Kelly; Jean, Brian; Remotigue, Michael; Whitmire, John; Soni, Bharat; Thompson, Joe; Dannenhoffer,, John; Weatherill, Nigel

1995-01-01

The National Grid Project (NGP) is a comprehensive numerical grid generation software system that is being developed at the National Science Foundation (NSF) Engineering Research Center (ERC) for Computational Field Simulation (CFS) at Mississippi State University (MSU). NGP is supported by a coalition of U.S. industries and federal laboratories. The objective of the NGP is to significantly decrease the amount of time it takes to generate a numerical grid for complex geometries and to increase the quality of these grids to enable computational field simulations for applications in industry. A geometric configuration can be discretized into grids (or meshes) that have two fundamental forms: structured and unstructured. Structured grids are formed by intersecting curvilinear coordinate lines and are composed of quadrilateral (2D) and hexahedral (3D) logically rectangular cells. The connectivity of a structured grid provides for trivial identification of neighboring points by incrementing coordinate indices. Unstructured grids are composed of cells of any shape (commonly triangles, quadrilaterals, tetrahedra and hexahedra), but do not have trivial identification of neighbors by incrementing an index. For unstructured grids, a set of points and an associated connectivity table is generated to define unstructured cell shapes and neighboring points. Hybrid grids are a combination of structured grids and unstructured grids. Chimera (overset) grids are intersecting or overlapping structured grids. The NGP system currently provides a user interface that integrates both 2D and 3D structured and unstructured grid generation, a solid modeling topology data management system, an internal Computer Aided Design (CAD) system based on Non-Uniform Rational B-Splines (NURBS), a journaling language, and a grid/solution visualization system.

Secbase: database module to retrieve secondary structure elements with ligand binding motifs.

PubMed

Koch, Oliver; Cole, Jason; Block, Peter; Klebe, Gerhard

2009-10-01

Secbase is presented as a novel extension module of Relibase. It integrates the information about secondary structure elements into the retrieval facilities of Relibase. The data are accessible via the extended Relibase user interface, and integrated retrieval queries can be addressed using an extended version of Reliscript. The primary information about alpha-helices and beta-sheets is used as provided by the PDB. Furthermore, a uniform classification of all turn families, based on recent clustering methods, and a new helix assignment that is based on this turn classification has been included. Algorithms to analyze the geometric features of helices and beta-strands were also implemented. To demonstrate the performance of the Secbase implementation, some application examples are given. They provide new insights into the involvement of secondary structure elements in ligand binding. A survey of water molecules detected next to the N-terminus of helices is analyzed to show their involvement in ligand binding. Additionally, the parallel oriented NH groups at the alpha-helix N-termini provide special binding motifs to bind particular ligand functional groups with two adjacent oxygen atoms, e.g., as found in negatively charged carboxylate or phosphate groups, respectively. The present study also shows that the specific structure of the first turn of alpha-helices provides a suitable explanation for stabilizing charged structures. The magnitude of the overall helix macrodipole seems to have no or only a minor influence on binding. Furthermore, an overview of the involvement of secondary structure elements with the recognition of some important endogenous ligands such as cofactors shows some distinct preference for particular binding motifs and amino acids.